# systems

unique_id: 21ff13c7888ed319eb661c91a2a101ce
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.058305476898416385, "SMILES": "c1(c(c(c(c2c1nc(c(n2)OC)OC)c1c(c2c(c(co2)C)n1C)SC)C)SC)c1c(c2c(s1)c(c(n2C)c1[se]c2c3sccc3[SiH2]c2c1)SC)F\t\n", "E_opt": 2.084030258032726, "Energy": -181146.86466224043, "CAN_SMILES": "COc1nc2c(nc1OC)c(c(c(c2c1sc2c(c1F)n(c(c2SC)c1[se]c2c(c1)[SiH2]c1c2scc1)C)SC)C)c1c(SC)c2c(n1C)c(co2)C\t\n", "Name": "A11-OCH3_OCH3_CH3_SCH3_CH3_SCH3_SCH3_F-NCH3_O_S_NCH3-D6-S_Se-Si-p1", "E_lumo": -2.021098485573853, "InChI": "InChI=1S/C37H33FN4O3S5SeSi/c1-14-13-45-28-24(14)41(3)26(32(28)47-8)19-15(2)29(46-7)20(23-22(19)39-36(43-5)37(40-23)44-6)31-21(38)27-34(50-31)33(48-9)25(42(27)4)16-12-18-35(51-16)30-17(52-18)10-11-49-30/h10-13H,52H2,1-9H3\n", "E_homo": -5.173292654022578, "fold": 1, "KS_gap": 3.1521941684487254, "Unit": "Monomer", "dip": 4.256147539240529}

data:
  {"Val10": [-2.021098485573853, -1.86531330058435, -0.8483693820816975, -0.8075523030451467, -0.5081998453910826, -0.416497474488965, 0.0013605693012183622, 0.027401865726537817, 0.13445145834639854, 0.15145857461162807], "Occ10": [-6.80782618973427, -6.5723116436933715, -6.427438224499641, -6.352362010458411, -6.274401389498599, -6.114071903043027, -5.936245495373788, -5.8034811429609, -5.22981070279519, -5.173292654022578], "dipole": [0.059900565458199995, -2.1740895579888, -3.6584885392584]}


unique_id: fe5423977f9261afb8d6898cbdd79ce8
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06435414318413563, "SMILES": "c1(c(c(c(c2nn(nc12)C)c1c(c2c(c(cn2C)SC)n1C)SC)C)F)c1c(c2c(s1)c(c(o2)c1oc2c3[se]ccc3[nH]c2c1)C)SC\t\n", "E_opt": 2.2460468504286837, "Energy": -160187.54466321482, "CAN_SMILES": "CSc1c2oc(c(c2sc1c1c(F)c(C)c(c2c1nn(n2)C)c1c(SC)c2c(n1C)c(cn2C)SC)C)c1cc2c(o1)c1c([nH]2)cc[se]1\t\n", "Name": "A3-SCH3_SCH3_CH3_F_CH3_SCH3-NCH3_NCH3_NCH3_S_O-D7---Se_O-p1", "E_lumo": -1.883898677238993, "InChI": "InChI=1S/C34H29FN6O2S4Se/c1-13-19(25-32(45-7)26-24(40(25)4)18(44-6)12-39(26)3)22-23(38-41(5)37-22)20(21(13)35)31-33(46-8)29-30(47-31)14(2)27(43-29)17-11-16-28(42-17)34-15(36-16)9-10-48-34/h9-12,36H,1-8H3\n", "E_homo": -4.93758762827951, "fold": 0, "KS_gap": 3.0536889510405167, "Unit": "Monomer", "dip": 4.060599195370499}

data:
  {"Val10": [-1.883898677238993, -1.3943930540466505, -0.5823236609214589, -0.2195686738306193, -0.12724044104994123, 0.03259924045719196, 0.20770450952399516, 0.3037062794179628, 0.39576239833839716, 0.5983783786758357], "Occ10": [-6.8294320302376175, -6.615087942523677, -6.244632133187941, -6.211733567484481, -6.029036321716879, -6.019593970766424, -5.848706466533398, -5.657818593572461, -5.201483649943823, -4.93758762827951], "dipole": [1.9679404861349998, 2.5756803424968, 2.445720106993]}


unique_id: 4b7fe53cb7875f990f550b72b8344233
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.056021137400082556, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)F)C)F)c1cc(c(c(c1)OC)C)OC)c1c(c2c(s1)c(cs2)C)OC)OC)OC)c1cc2c(s1)c(c(n2C)c1c(c2c(c(cs2)F)s1)F)F\t\n", "E_opt": 2.081227485265117, "E_homo_TB": -5.1723946782837755, "DeltaU": 0.11273677229895318, "KS_gap": 2.826691568825245, "Name": "A8-F_CH3_F_OCH3_CH3_OCH3_CH3_OCH3_OCH3_OCH3_F_H-S_S_S_NCH3-D5-F_F-S_S-p1", "InChI": "InChI=1S/C47H34F5N3O5S5/c1-17-15-61-47-40(60-9)44(64-41(17)47)30-36-35(53-34(21-12-26(56-5)19(3)27(13-21)57-6)33(54-36)20-10-22(48)18(2)23(49)11-20)29(38(58-7)39(30)59-8)28-14-25-43(63-28)31(51)37(55(25)4)45-32(52)46-42(65-45)24(50)16-62-46/h10-16H,1-9H3\n", "D_homo": -0.09230102139465313, "E_homo": -5.356996721073082, "E_lumo_TB": -2.571176654056437, "E_gap": 2.6012180242273386, "Energy": -131783.202811434, "CAN_SMILES": "COc1c(OC)c(c2c(c1c1cc3c(s1)c(c(n3C)c1sc3c(c1F)scc3F)F)nc(c(n2)c1cc(F)c(c(c1)F)C)c1cc(OC)c(c(c1)OC)C)c1sc2c(c1OC)scc2C\t\n", "E_lumo": -2.530305152247837, "V_oc": 1.3723946782837755, "Unit": "Monomer", "fold": 3, "D_lumo": 0.020435750904300054, "dip": 3.6121625299292583}

data:
  {"Val10": [-2.530305152247837, -1.7876247934847818, -1.6433500247835866, -1.2060902627580294, -0.8723970359412138, -0.6010178831201993, -0.4339943957026332, -0.3887146493580861, -0.2145889901881601, -0.01961940932356878], "Occ10": [-7.068756170321928, -6.917923457588859, -6.811717417935754, -6.50382058507004, -6.296959628512799, -6.255952069774078, -6.163079609272913, -6.10212610457833, -5.762528006994227, -5.356996721073082], "dipole": [-1.8782328653348, -2.2971362443726, -2.0598845892405997]}


unique_id: 656e74b8ae69b4a261b7b9bc941274e0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.051614686347006236, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)F)C)F)c1cc(c(c(c1)OC)C)OC)c1c(c2c(s1)c(cs2)C)OC)OC)OC)c1cc2c(s1)c(c(n2C)c1c(c2c(cco2)n1C)OC)F\t\n", "E_opt": 2.004404300256283, "Energy": -112449.74428075837, "CAN_SMILES": "COc1cc(cc(c1C)OC)c1nc2c(c3sc4c(c3)n(c(c4F)c3c(OC)c4c(n3C)cco4)C)c(OC)c(c(c2nc1c1cc(F)c(c(c1)F)C)c1sc2c(c1OC)scc2C)OC\t\n", "Name": "A8-F_CH3_F_OCH3_CH3_OCH3_CH3_OCH3_OCH3_OCH3_F_H-S_S_S_NCH3-D5-OCH3_H-O_NCH3-p1", "E_lumo": -2.3371859456329025, "InChI": "InChI=1S/C49H41F3N4O7S3/c1-20-19-64-49-45(62-11)48(66-46(20)49)33-38-37(53-36(24-16-29(57-6)22(3)30(17-24)58-7)35(54-38)23-14-25(50)21(2)26(51)15-23)32(42(59-8)43(33)60-9)31-18-28-47(65-31)34(52)39(56(28)5)40-44(61-10)41-27(55(40)4)12-13-63-41/h12-19H,1-11H3\n", "E_homo": -4.876824603287097, "fold": 1, "KS_gap": 2.5396386576541943, "Unit": "Monomer", "dip": 2.4884913976381693}

data:
  {"Val10": [-2.3371859456329025, -1.5367086029540915, -1.1772189821861758, -0.9119079684485951, -0.5137781795260778, -0.3840342909618949, -0.25782788258087963, -0.039973526069795484, 0.08106271896659001, 0.22408576391066423], "Occ10": [-6.80178526203686, -6.677646918993697, -6.3255860066104335, -6.186127653235552, -6.131732092572841, -6.023675678670079, -5.873713730289791, -5.777521480693653, -5.68024077565654, -4.876824603287097], "dipole": [-0.410185698607, -0.0868547650898, -2.4529152815698]}


unique_id: dc97e3a1e81787989e402bc2c02e4af6
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03889628044739311, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cs1)F)SC)F)c1c(c(c(o1)c1c(c2c(c3c(c(c2n1C)c1cc(c(cc1)C)C)c(cs3)SC)c1cc(c(c(c1)F)SC)OC)OC)OC)OC\t\n", "E_opt": 2.336641717920429, "E_homo_TB": -4.698943772845809, "DeltaU": 0.2645218835428733, "KS_gap": 2.9044889214689107, "Name": "A2-F_SCH3_H_F_OCH3_OCH3-NCH3_S_O-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C47H41F3N4O5S5/c1-20-12-13-22(14-21(20)2)30-33-29(60-9)19-64-47(33)31(23-15-26(49)45(61-10)28(16-23)55-5)34-37(30)53(3)38(39(34)56-6)41-43(58-8)42(57-7)40(59-41)32-25(48)17-24(35-36(32)52-54(4)51-35)44-46(62-11)27(50)18-63-44/h12-19H,1-11H3\n", "D_homo": -0.23627646484958031, "E_homo": -5.17149670254497, "E_lumo_TB": -2.3234986184626454, "E_gap": 2.375445154383164, "Energy": -127952.14784991893, "CAN_SMILES": "COc1c(OC)c(oc1c1c(OC)c2c(n1C)c(c1ccc(c(c1)C)C)c1c(c2c2cc(F)c(c(c2)OC)SC)scc1SC)c1c(F)cc(c2c1nn(n2)C)c1scc(c1SC)F\t\n", "E_lumo": -2.2670077810760594, "V_oc": 0.8989437728458094, "Unit": "Monomer", "fold": 2, "D_lumo": 0.028245418693293, "dip": 6.462523043941076}

data:
  {"Val10": [-2.2670077810760594, -1.3752090268994717, -0.9941407770142328, -0.8073346119569518, -0.4255316546490549, -0.41266066905952925, -0.3732313707102211, -0.31091729671442014, 0.0580690977759997, 0.06650462744355354], "Occ10": [-6.783417576470413, -6.75038295383683, -6.731797577182188, -6.586815312444359, -6.359219279736552, -6.117282846593903, -6.005335204489656, -5.921551346920629, -5.67855366972303, -5.17149670254497], "dipole": [-0.11326096428379999, 1.1957890606361998, 6.3499184695476]}


unique_id: 315e81f02910e91c1f78ca93af3e3e55
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04930792096373079, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)OC)C)c1cc(cc(c1)C)C)c1c(c2c(c(cs2)SC)n1C)F)C)SC)c1cc2c(s1)c(c(n2C)c1ccc(c2cc(co2)SC)s1)F\t\n", "E_opt": 2.3191910560417455, "Energy": -133056.95461548152, "CAN_SMILES": "CSc1coc(c1)c1ccc(s1)c1c(F)c2c(n1C)cc(s2)c1c(SC)c(C)c(c2c1nc(c1cc(C)cc(c1)C)c(n2)c1ccc(c(c1)OC)C)c1c(F)c2c(n1C)c(cs2)SC\t\n", "Name": "A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D1-H_SCH3-O_S-p1", "E_lumo": -2.393486303317318, "InChI": "InChI=1S/C50H42F2N4O2S6/c1-23-15-24(2)17-28(16-23)42-41(27-12-11-25(3)31(18-27)57-7)53-43-37(47-40(52)50-46(56(47)6)36(60-9)22-62-50)26(4)48(61-10)38(44(43)54-42)35-20-30-49(64-35)39(51)45(55(30)5)34-14-13-33(63-34)32-19-29(59-8)21-58-32/h11-22H,1-10H3\n", "E_homo": -5.118516133955527, "fold": 1, "KS_gap": 2.725029830638209, "Unit": "Monomer", "dip": 7.794187339272134}

data:
  {"Val10": [-2.393486303317318, -1.6431867564674405, -1.584763910673124, -0.8312534202723705, -0.5660512520788874, -0.4508654550377409, -0.3431083663812466, -0.21453456741611135, -0.04895328345783667, 0.031184248383924865], "Occ10": [-6.645347003782773, -6.484527712378763, -6.41154677506141, -6.327000998683701, -6.140330890556541, -6.000083406986953, -5.994369015921836, -5.901414921262598, -5.492019618525992, -5.118516133955527], "dipole": [-2.6511821449029997, -0.11907546243339999, -7.328465770436799]}


unique_id: 939fc1ad9cd6d8a38e7cfd12a369e302
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06517306053257285, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)OC)C)c1cc(cc(c1)C)C)c1c(c2c(c(cs2)SC)n1C)F)C)SC)c1cc2c(s1)c(c(n2C)c1c(cc(c2c(ccn2C)SC)o1)OC)F\t\n", "E_opt": 2.529412618794595, "E_homo_TB": -4.49632779250837, "DeltaU": 0.4115450022325309, "KS_gap": 2.8596989800728028, "Name": "A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D2-OCH3_SCH3-NCH3_O-p1", "InChI": "InChI=1S/C52H47F2N5O3S5/c1-24-17-25(2)19-29(18-24)42-41(28-14-13-26(3)31(20-28)60-8)55-43-37(47-39(53)52-46(59(47)7)36(64-11)23-66-52)27(4)50(65-12)38(44(43)56-42)35-21-30-51(67-35)40(54)48(58(30)6)49-33(61-9)22-32(62-49)45-34(63-10)15-16-57(45)5/h13-23H,1-12H3\n", "D_homo": -0.3901568528173778, "E_homo": -5.2766414981431256, "E_lumo_TB": -2.459718816900629, "E_gap": 2.036608975607741, "Energy": -127915.18997128253, "CAN_SMILES": "COc1cc(oc1c1c(F)c2c(n1C)cc(s2)c1c(SC)c(C)c(c2c1nc(c1cc(C)cc(c1)C)c(n2)c1ccc(c(c1)OC)C)c1c(F)c2c(n1C)c(cs2)SC)c1c(SC)ccn1C\t\n", "E_lumo": -2.416942518070323, "V_oc": 0.69632779250837, "Unit": "Monomer", "fold": 2, "D_lumo": 0.0213881494151531, "dip": 7.5130067087285015}

data:
  {"Val10": [-2.416942518070323, -1.617880167464779, -0.9217312788033917, -0.8627369939025634, -0.6668966486851924, -0.47181822227650366, -0.3484690094280469, -0.2681682092701392, -0.07458640909279061, 0.0007347074226579155], "Occ10": [-6.572747025869762, -6.523875376569998, -6.3291506981796255, -6.087350321967098, -6.0222062638247635, -6.012355742083943, -5.929224957779501, -5.659015894557534, -5.513326133783072, -5.2766414981431256], "dipole": [-5.3996844398762, -1.1224873935675999, 5.1018329849613995]}


unique_id: dd7a1cd31adfabc065de431e6948729e
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06421036531946692, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)OC)F)SC)c1cc(cc(c1)C)F)c1c(c2c(s1)c(cs2)F)F)SC)OC)c1c(c2c(c(c(s2)c2c(cc(c3c(ccn3C)SC)o2)OC)F)n1C)F\t\n", "E_opt": 2.3404649176518433, "E_homo_TB": -4.143450538544376, "DeltaU": 0.6351137498087316, "KS_gap": 2.485923381642094, "Name": "A8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D2-OCH3_SCH3-NCH3_O-p1", "InChI": "InChI=1S/C49H36F6N4O4S6/c1-19-12-20(14-22(50)13-19)35-36(21-15-24(60-4)31(52)28(16-21)65-8)57-38-30(45-34(55)49-44(68-45)23(51)18-67-49)46(66-9)43(62-6)29(37(38)56-35)40-32(53)47-41(59(40)3)33(54)48(69-47)42-26(61-5)17-25(63-42)39-27(64-7)10-11-58(39)2/h10-18H,1-9H3\n", "D_homo": -0.5578606248855529, "E_homo": -5.259171788315482, "E_lumo_TB": -2.927754656519745, "E_gap": 1.2156958820246309, "Energy": -146886.27925259105, "CAN_SMILES": "COc1cc(oc1c1sc2c(c1F)n(c(c2F)c1c(OC)c(SC)c(c2c1nc(c1cc(C)cc(c1)F)c(n2)c1cc(OC)c(c(c1)SC)F)c1sc2c(c1F)scc2F)C)c1c(SC)ccn1C\t\n", "E_lumo": -2.7732484066733876, "V_oc": 0.34345053854437585, "Unit": "Monomer", "fold": 1, "D_lumo": 0.0772531249231787, "dip": 6.2984332213646566}

data:
  {"Val10": [-2.7732484066733876, -1.8930417029431805, -1.713555400726454, -1.2244035255524286, -0.9567795440027765, -0.8477979429751858, -0.6617264853405626, -0.5097236830084472, -0.4524437154271541, -0.42893307790210083], "Occ10": [-6.740668489026131, -6.692068953586612, -6.559876040280236, -6.4871400054371025, -6.393015821178816, -6.248142401985085, -6.182372481964189, -6.003457618853974, -5.8458220596148145, -5.259171788315482], "dipole": [-5.4887050267326, 3.0807875454738, 0.23049137329579997]}


unique_id: ed3dac92bc276282575fa3d703778818
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12407271100570126, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1c(cc(c2ccco2)s1)C\t\n", "E_opt": 1.7379912253672956, "Energy": -95445.39312773109, "CAN_SMILES": "CSc1sc(c2c1C(=O)c1c(oc(c1C2=O)c1ccc(s1)c1sc(cc1C)c1ccco1)c1scc(c1)C)F\t\n", "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D1-CH3_H-O_S-p1", "E_lumo": -2.710308470799026, "InChI": "InChI=1S/C29H17FO4S5/c1-12-9-18(36-11-12)26-20-19(23(31)21-22(24(20)32)29(35-3)39-28(21)30)25(34-26)15-6-7-16(37-15)27-13(2)10-17(38-27)14-5-4-8-33-14/h4-11H,1-3H3\n", "E_homo": -5.307471998508733, "fold": 1, "KS_gap": 2.597163527709707, "Unit": "Monomer", "dip": 5.427587217308839}

data:
  {"Val10": [-2.710308470799026, -2.5885919411120315, -1.8045774869779625, -1.42043435047197, -0.6170453894885517, -0.3669183291525679, 0.028490321167512503, 0.17426171610004781, 0.2656647617558974, 0.3373395525440807], "Occ10": [-7.547458873262596, -7.32280167024542, -7.301168618356049, -7.2143098741662675, -7.149954946218639, -7.042116223404072, -6.911447147715061, -6.408471888440657, -6.065173042357239, -5.307471998508733], "dipole": [1.2692615330359998, -5.089645821240599, 1.393981196637]}


unique_id: fa62549e00db9e67e7d5e8819b21daef
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03824831065086268, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)OC)F)SC)c1cc(cc(c1)C)F)c1c(c2c(s1)c(cs2)F)F)SC)OC)c1c(c2c(c(c(s2)c2c(c3c(c4c(c(c3n2C)c2cc(c(cc2)C)C)c(cs4)SC)c2cc(c(c(c2)F)SC)OC)OC)F)n1C)F\t\n", "E_opt": 2.3670096247224137, "E_homo_TB": -5.110379929534241, "DeltaU": 0.1208457653342152, "KS_gap": 2.467555696075646, "Name": "A8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C67H51F7N4O4S8/c1-26-16-31(19-33(68)17-26)50-51(32-22-36(79-6)46(71)38(23-32)83-10)76-53-45(63-49(74)67-61(89-63)35(70)24-87-67)64(86-13)59(82-9)44(52(53)75-50)55-47(72)65-56(78(55)5)48(73)66(90-65)57-58(81-8)43-41(30-20-34(69)60(85-12)37(21-30)80-7)62-42(39(84-11)25-88-62)40(54(43)77(57)4)29-15-14-27(2)28(3)18-29/h14-25H,1-13H3\n", "D_homo": -0.04313004684862243, "E_homo": -5.1966400232314856, "E_lumo_TB": -2.884515764127025, "E_gap": 2.2258641654072155, "Energy": -190192.86386743782, "CAN_SMILES": "COc1cc(cc(c1SC)F)c1c2scc(c2c(c2c1c(OC)c(n2C)c1sc2c(c1F)n(c(c2F)c1c(OC)c(SC)c(c2c1nc(c1cc(C)cc(c1)F)c(n2)c1cc(OC)c(c(c1)SC)F)c1sc2c(c1F)scc2F)C)c1ccc(c(c1)C)C)SC\t\n", "E_lumo": -2.7290843271558396, "V_oc": 1.3103799295342407, "Unit": "Monomer", "fold": 1, "D_lumo": 0.07771571848559278, "dip": 4.5484423060454215}

data:
  {"Val10": [-2.7290843271558396, -1.8534491362777263, -1.68169086769192, -1.3811138976667594, -1.1283745442724364, -0.8310629405701999, -0.7973752446720334, -0.6735090154891136, -0.49247166426899835, -0.41981726358393784], "Occ10": [-6.5994958183317145, -6.455030569928349, -6.358457360927869, -6.218046609042134, -6.155868591976455, -6.134317174245156, -5.980355152119286, -5.917524061789022, -5.75251421693726, -5.1966400232314856], "dipole": [-2.8092830670712, -0.4523212387474, 3.548473130442]}


unique_id: a1b0738d6b4ee23b79a319af4921b465
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.036620607454583405, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)OC)F)SC)c1cc(cc(c1)C)F)c1c(c2c(s1)c(cs2)F)F)SC)OC)c1c(c2c(c(c(s2)c2sc3c(c(c4c(c3c3cc(cc(c3)F)SC)c(cs4)C)c3cc(cc(c3)C)OC)c2)F)n1C)F\t\n", "E_opt": 2.1383441845537163, "Energy": -183429.53624774152, "CAN_SMILES": "COc1cc(C)cc(c1)c1c2cc(sc2c(c2c1scc2C)c1cc(F)cc(c1)SC)c1sc2c(c1F)n(c(c2F)c1c(OC)c(SC)c(c2c1nc(c1cc(C)cc(c1)F)c(n2)c1cc(OC)c(c(c1)SC)F)c1sc2c(c1F)scc2F)C\t\n", "Name": "A8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p1", "E_lumo": -2.727941448942816, "InChI": "InChI=1S/C64H44F7N3O3S8/c1-25-12-30(16-32(65)13-25)50-51(31-19-38(76-6)46(68)39(20-31)79-9)73-53-45(61-49(71)64-58(84-61)37(67)24-82-64)62(80-10)56(77-7)44(52(53)72-50)54-47(69)63-55(74(54)4)48(70)59(85-63)40-22-36-42(28-11-26(2)14-34(17-28)75-5)60-41(27(3)23-81-60)43(57(36)83-40)29-15-33(66)21-35(18-29)78-8/h11-24H,1-10H3\n", "E_homo": -5.20806880536172, "fold": 0, "KS_gap": 2.480127356418904, "Unit": "Monomer", "dip": 4.4566612904852265}

data:
  {"Val10": [-2.727941448942816, -1.8365508655565939, -1.8354624101156192, -1.6524386277157253, -0.9683715944491571, -0.8247498990125468, -0.7955520818084008, -0.7410748869876176, -0.5027303568001847, -0.46713786388031253], "Occ10": [-6.692259433288782, -6.568991854598399, -6.438486047225533, -6.234019692638438, -6.2249583010923235, -6.183814685423481, -6.13309266187406, -6.05782596813066, -5.688322557305778, -5.20806880536172], "dipole": [-2.5219823998024, 3.0630685257585997, -2.0295432588894]}


unique_id: 92459d5b976527bf780de36aa15e7085
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10425087241568597, "SMILES": "c1(c2c(c(s1)c1cc(c[se]1)SC)C(=O)c1c(oc(c1C2=O)C)SC)c1cc(c(o1)c1cc(c(c2cccs2)s1)SC)C\t\n", "E_opt": 1.7593331154203042, "Energy": -171070.49122291114, "CAN_SMILES": "CSc1c[se]c(c1)c1sc(c2c1C(=O)c1c(C2=O)c(oc1SC)C)c1cc(c(o1)c1cc(c(s1)c1cccs1)SC)C\t\n", "Name": "A12-SCH3_CH3_SCH3_CH3-S_Se_O_O-D3-H_SCH3-S_S-p1", "E_lumo": -2.6765119293567623, "InChI": "InChI=1S/C31H22O4S6Se/c1-13-9-16(35-27(13)18-11-19(37-4)29(40-18)17-7-6-8-39-17)28-22-23(30(41-28)20-10-15(36-3)12-42-20)26(33)24-21(25(22)32)14(2)34-31(24)38-5/h6-12H,1-5H3\n", "E_homo": -5.330247928611128, "fold": 4, "KS_gap": 2.653735999254366, "Unit": "Monomer", "dip": 1.2957645440896879}

data:
  {"Val10": [-2.6765119293567623, -2.5808911188671355, -1.7174194175419142, -1.2901190228012753, -0.7723407695296154, -0.3864016815460149, -0.14517274443999925, 0.031048191453803026, 0.09839637186411195, 0.22373201589234748], "Occ10": [-7.42536138417126, -7.2982297886654175, -7.261303937830349, -7.211452678633709, -6.869650458781632, -6.477833711416769, -6.258401094516271, -6.156875413259357, -5.757276209491524, -5.330247928611128], "dipole": [0.539950728018, -1.1101792427372, 0.39365087835319995]}


unique_id: acc3837bd1cd9334a09964622d8bd147
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.048776274822398984, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)OC)SC)c1cc(c(c(c1)F)OC)F)c1c(c2c(c(cs2)F)n1C)OC)SC)OC)c1c(c2c(s1)c(c(n2C)c1c(cc(c2c(ccn2C)SC)o1)OC)SC)OC\t\n", "E_opt": 2.1903288164176047, "Energy": -151780.72018065368, "CAN_SMILES": "COc1cc(oc1c1c(SC)c2c(n1C)c(c(s2)c1c(OC)c(SC)c(c2c1nc(c1cc(F)c(c(c1)F)OC)c(n2)c1cc(C)c(c(c1)SC)OC)c1c(OC)c2c(n1C)c(cs2)F)OC)c1c(SC)ccn1C\t\n", "Name": "A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D2-OCH3_SCH3-NCH3_O-p1", "E_lumo": -2.4418681476686435, "InChI": "InChI=1S/C54H50F3N5O7S6/c1-23-17-24(20-32(71-12)44(23)64-6)35-36(25-18-26(55)45(65-7)27(56)19-25)59-38-34(47(66-8)50(72-13)33(37(38)58-35)41-48(67-9)52-39(61(41)3)28(57)22-74-52)51-49(68-10)43-54(75-51)53(73-14)42(62(43)4)46-30(63-5)21-29(69-46)40-31(70-11)15-16-60(40)2/h15-22H,1-14H3\n", "E_homo": -4.961914607385294, "fold": 3, "KS_gap": 2.5200464597166508, "Unit": "Monomer", "dip": 6.475663054448248}

data:
  {"Val10": [-2.4418681476686435, -1.7238140932576407, -1.124483316070952, -0.8860571517254462, -0.8566144320470809, -0.5471665501779766, -0.4440081857596004, -0.33091766544233003, -0.2284667970605874, -0.04163342061728188], "Occ10": [-6.486078761382151, -6.197039419031323, -6.15072564001785, -6.101037649137355, -6.013389774752868, -5.946014382956536, -5.873223925341353, -5.589681282967446, -5.455202613235023, -4.961914607385294], "dipole": [-0.8396790081791999, -1.9068801219769997, -6.1313097588018]}


unique_id: 1c83c10b3d4abd3b1f7612efeb4f0329
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06489842281805581, "SMILES": "c1(c2c(c(s1)c1cc(c[se]1)SC)C(=O)c1c(oc(c1C2=O)C)SC)c1cc(c(o1)c1c(c2c(c3c(c(co3)F)o2)s1)SC)C\t\n", "E_opt": 1.819494768831646, "Energy": -166996.54486643002, "CAN_SMILES": "CSc1c[se]c(c1)c1sc(c2c1C(=O)c1c(C2=O)c(oc1SC)C)c1cc(c(o1)c1sc2c(c1SC)oc1c2occ1F)C\t\n", "Name": "A12-SCH3_CH3_SCH3_CH3-S_Se_O_O-D4-SCH3_F-O_O_S-p1", "E_lumo": -2.722961765300357, "InChI": "InChI=1S/C31H19FO6S5Se/c1-10-6-14(37-22(10)30-29(40-4)25-28(43-30)24-23(38-25)13(32)8-35-24)26-17-18(27(42-26)15-7-12(39-3)9-44-15)21(34)19-16(20(17)33)11(2)36-31(19)41-5/h6-9H,1-5H3\n", "E_homo": -5.406058850075016, "fold": 4, "KS_gap": 2.6830970847746594, "Unit": "Monomer", "dip": 2.173645494408407}

data:
  {"Val10": [-2.722961765300357, -2.6097896108250134, -1.6952965607041037, -1.296459275744953, -0.4913832088280237, -0.33921713817976207, -0.16710512157563923, 0.010748497479625061, 0.13940393060283338, 0.2190788688821807], "Occ10": [-7.463457324605375, -7.357305707724318, -7.315944400967279, -7.305767342594166, -6.912181855137719, -6.41454002752409, -6.319409021982902, -6.21502614519343, -5.763997421839543, -5.406058850075016], "dipole": [0.17322100659839998, 1.6018029915333998, -1.459094374792]}


unique_id: 51a4450f0d099a50a9488eabb21f2784
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04802056411799803, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)OC)SC)c1cc(c(c(c1)F)OC)F)c1c(c2c(c(cs2)F)n1C)OC)SC)OC)c1c(c2c(s1)c(c(n2C)c1c(cc(c2c(ccn2C)SC)s1)C)SC)OC\t\n", "E_opt": 2.2468523074348923, "Energy": -158522.09909366156, "CAN_SMILES": "COc1c(F)cc(cc1F)c1nc2c(nc1c1cc(C)c(c(c1)SC)OC)c(c(c(c2c1sc2c(c1OC)n(c(c2SC)c1sc(cc1C)c1c(SC)ccn1C)C)OC)SC)c1c(OC)c2c(n1C)c(cs2)F\t\n", "Name": "A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D2-CH3_SCH3-NCH3_S-p1", "E_lumo": -2.468372037656377, "InChI": "InChI=1S/C54H50F3N5O5S7/c1-23-17-25(21-32(69-12)44(23)63-6)35-36(26-19-27(55)45(64-7)28(56)20-26)59-38-34(46(65-8)50(70-13)33(37(38)58-35)41-47(66-9)52-39(61(41)4)29(57)22-72-52)51-48(67-10)42-54(74-51)53(71-14)43(62(42)5)49-24(2)18-31(73-49)40-30(68-11)15-16-60(40)3/h15-22H,1-14H3\n", "E_homo": -5.328914570695935, "fold": 3, "KS_gap": 2.860542533039558, "Unit": "Monomer", "dip": 5.178155814435356}

data:
  {"Val10": [-2.468372037656377, -1.731460492730488, -1.0860064162324967, -0.9558271454919237, -0.8759889388964303, -0.5941061910700101, -0.472879466331454, -0.3751633791179512, -0.2605762325693407, -0.15151299738367682], "Occ10": [-6.518188196890905, -6.209747136304702, -6.10062947834699, -6.026206337570345, -5.989715868911669, -5.959239116564378, -5.883727520346758, -5.713193764132049, -5.5014619694764475, -5.328914570695935], "dipole": [-0.9170050216895999, -0.8261210808406, -5.0289087671737995]}


unique_id: 4d77ede36f38fe71a8925745dc4437dd
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.060717444511448455, "SMILES": "c1(c2c(c(s1)c1cc(c[se]1)SC)C(=O)c1c(oc(c1C2=O)C)SC)c1cc(c(o1)c1c(c2c(cco2)n1C)OC)C\t\n", "E_opt": 1.9060650723113213, "Energy": -143126.3221705479, "CAN_SMILES": "CSc1c[se]c(c1)c1sc(c2c1C(=O)c1c(C2=O)c(oc1SC)C)c1oc(c(c1)C)c1c(OC)c2c(n1C)cco2\t\n", "Name": "A12-SCH3_CH3_SCH3_CH3-S_Se_O_O-D5-OCH3_H-O_NCH3-p1", "E_lumo": -2.4377864397649884, "InChI": "InChI=1S/C30H23NO6S3Se/c1-12-9-16(37-25(12)22-27(34-4)26-15(31(22)3)7-8-35-26)28-19-20(29(40-28)17-10-14(38-5)11-41-17)24(33)21-18(23(19)32)13(2)36-30(21)39-6/h7-11H,1-6H3\n", "E_homo": -5.077372518286684, "fold": 2, "KS_gap": 2.639586078521696, "Unit": "Monomer", "dip": 4.120587039155939}

data:
  {"Val10": [-2.4377864397649884, -2.3358525877177088, -1.172647469334082, -0.7212922093479025, -0.18555444130016024, 0.1241927658152121, 0.33064555158208636, 0.4372053392535085, 0.509342723604106, 0.6033852737043193], "Occ10": [-7.388272265020047, -7.269848313042002, -7.166581103079528, -7.088049043013204, -6.751580254821903, -6.309830614102325, -6.127813652985333, -5.968382142268565, -5.58023893201699, -5.077372518286684], "dipole": [3.4850575844404, -1.2080784025462, -1.836888062375]}


unique_id: 627a3729925bd0f3601e378385c6c360
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04862083711827894, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)OC)SC)c1cc(c(c(c1)F)OC)F)c1c(c2c(c(cs2)F)n1C)OC)SC)OC)c1c(c2c(s1)c(c(n2C)c1c(c2c(c(cn2C)C)s1)SC)SC)OC\t\n", "E_opt": 2.224329443241004, "Energy": -156414.66341364934, "CAN_SMILES": "COc1c(F)cc(cc1F)c1nc2c(nc1c1cc(C)c(c(c1)SC)OC)c(c(c(c2c1sc2c(c1OC)n(c(c2SC)c1sc2c(c1SC)n(cc2C)C)C)OC)SC)c1c(OC)c2c(n1C)c(cs2)F\t\n", "Name": "A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D5-SCH3_CH3-NCH3_S-p1", "E_lumo": -2.425922275458364, "InChI": "InChI=1S/C52H48F3N5O5S7/c1-21-15-23(18-28(66-11)40(21)61-6)31-32(24-16-25(53)41(62-7)26(54)17-24)57-34-30(42(63-8)46(67-12)29(33(34)56-31)36-43(64-9)48-35(59(36)4)27(55)20-70-48)47-44(65-10)37-51(72-47)50(69-14)39(60(37)5)52-49(68-13)38-45(71-52)22(2)19-58(38)3/h15-20H,1-14H3\n", "E_homo": -5.218436343437004, "fold": 4, "KS_gap": 2.7925140679786398, "Unit": "Monomer", "dip": 7.6592200011969735}

data:
  {"Val10": [-2.425922275458364, -1.7113784898445048, -1.0378966857414154, -0.8573219280837143, -0.8082325876957558, -0.5500781684825838, -0.46485210745426564, -0.36193864551010874, -0.22612661786249177, -0.12713159550584377], "Occ10": [-6.397015894924397, -6.182100368103946, -6.002586854501195, -5.9776068021308255, -5.936191072601739, -5.904625864813473, -5.743833784795486, -5.58372198942811, -5.432862065309018, -5.218436343437004], "dipole": [0.9602533382287999, -3.816500246142, -6.570836356534399]}


unique_id: a0f6e6a362733c13c6b6f60872995619
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.049429123399382616, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1oc2c(c(c3c(c2c2cc(c(o2)C)SC)ccs3)c2cc(c(F)n2C)OC)c1OC\t\n", "E_opt": 1.738497357146116, "Energy": -131349.35552864763, "CAN_SMILES": "CSc1cc(oc1C)c1c2oc(c(c2c(c2c1ccs2)c1cc(c(n1C)F)OC)OC)c1ccc(s1)c1oc(c2c1C(=O)c1c(C2=O)c(sc1F)SC)c1scc(c1)C\t\n", "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D9-CH3_SCH3_OCH3_F_OCH3_H-O_O_NCH3_S-p1", "E_lumo": -2.7848404571197682, "InChI": "InChI=1S/C43H29F2NO7S6/c1-16-12-25(57-15-16)36-29-28(33(47)30-31(34(29)48)43(55-7)59-42(30)45)35(52-36)22-8-9-23(58-22)37-39(50-5)32-27(19-13-21(49-4)41(44)46(19)3)40-18(10-11-56-40)26(38(32)53-37)20-14-24(54-6)17(2)51-20/h8-15H,1-7H3\n", "E_homo": -5.2735938229083965, "fold": 1, "KS_gap": 2.4887533657886283, "Unit": "Monomer", "dip": 3.7993927051430956}

data:
  {"Val10": [-2.7848404571197682, -2.6472596893805673, -1.8904838326568898, -1.537797058395066, -0.9404799237741808, -0.6772913981465006, -0.41530017350389287, -0.18653405119703745, -0.01795951477608238, 0.17276508986870762], "Occ10": [-7.179071129264712, -7.013272154218242, -6.84390848760258, -6.605264632168881, -6.492010843535464, -6.438758161085777, -6.326728884823456, -5.958041815579306, -5.574007524617411, -5.2735938229083965], "dipole": [0.49476636355059994, -3.300131837512, 1.816513426439]}


unique_id: b16e7f6f0aebf12729373d0257353870
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.055356553594264724, "SMILES": "c1(c(c(c(c2c1nc(c(n2)OC)OC)c1c(c2c(c(co2)C)n1C)SC)C)SC)c1c(c2c(s1)c(c(n2C)c1ccc(c2c(cco2)OC)s1)SC)F\t\n", "E_opt": 2.3856766355311265, "E_homo_TB": -4.164566574099284, "DeltaU": 0.5031929503625996, "KS_gap": 3.2083584692030205, "Name": "A11-OCH3_OCH3_CH3_SCH3_CH3_SCH3_SCH3_F-NCH3_O_S_NCH3-D3-OCH3_H-O_S-p1", "InChI": "InChI=1S/C38H35FN4O5S5/c1-16-15-48-31-26(16)42(3)28(34(31)50-9)21-17(2)32(49-8)22(25-24(21)40-37(45-6)38(41-25)46-7)33-23(39)29-36(53-33)35(51-10)27(43(29)4)19-11-12-20(52-19)30-18(44-5)13-14-47-30/h11-15H,1-10H3\n", "D_homo": -0.4296949967107837, "E_homo": -5.023956567520852, "E_lumo_TB": -1.962594005621463, "E_gap": 2.2019725684778213, "Energy": -113083.26380797866, "CAN_SMILES": "CSc1c(c2ccc(s2)c2occc2OC)n(c2c1sc(c2F)c1c(SC)c(C)c(c2c1nc(OC)c(n2)OC)c1c(SC)c2c(n1C)c(co2)C)C\t\n", "E_lumo": -1.8155980983178313, "V_oc": 0.36456657409928434, "Unit": "Monomer", "fold": 0, "D_lumo": 0.07349795365181588, "dip": 6.496807836883054}

data:
  {"Val10": [-1.8155980983178313, -1.4370605073328584, -0.7923955610295741, -0.4446340476381608, -0.28264466663510257, 0.06359300913894625, 0.19170421454166722, 0.43902850211714106, 0.5160367245661005, 0.5343227759744752], "Occ10": [-6.6866810991537875, -6.470949230752603, -6.309150329451716, -6.193774052708399, -6.043893738486184, -6.025226727673468, -5.760541575814448, -5.688104866217582, -5.19168755097505, -5.023956567520852], "dipole": [3.7000430362632, -3.1187708893485997, -4.3349119643814]}


unique_id: 9eb08d11c060fbcdd66aa0721ce067db
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03715277992254965, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1c(c2c(c3c(c(c2n1C)c1cc(c(cc1)C)C)c(cs3)SC)c1cc(c(c(c1)F)SC)OC)OC\t\n", "E_opt": 1.88540074575576, "Energy": -144445.83421415213, "CAN_SMILES": "COc1cc(cc(c1SC)F)c1c2scc(c2c(c2c1c(OC)c(n2C)c1ccc(s1)c1oc(c2c1C(=O)c1c(C2=O)c(sc1F)SC)c1scc(c1)C)c1ccc(c(c1)C)C)SC\t\n", "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p1", "E_lumo": -2.7264720340975, "InChI": "InChI=1S/C49H37F2NO5S7/c1-20-14-29(61-18-20)44-36-35(41(53)37-38(42(36)54)49(60-9)64-48(37)51)43(57-44)28-13-12-27(63-28)39-45(56-6)34-32(24-16-25(50)46(59-8)26(17-24)55-5)47-33(30(58-7)19-62-47)31(40(34)52(39)4)23-11-10-21(2)22(3)15-23/h10-19H,1-9H3\n", "E_homo": -5.280178978326293, "fold": 4, "KS_gap": 2.553706944228793, "Unit": "Monomer", "dip": 6.583098911694845}

data:
  {"Val10": [-2.7264720340975, -2.5878300223033492, -1.7313244358003659, -1.4085429747793217, -0.948425648493296, -0.7381088459109615, -0.5452073303842221, -0.4789203940288635, -0.45432130106283547, -0.41227970965518806], "Occ10": [-6.997435127552062, -6.895065893328391, -6.837649868816976, -6.735335057365355, -6.450078097671914, -6.298483466130164, -6.103785999125817, -6.062016521578412, -5.7369765155173456, -5.280178978326293], "dipole": [1.9532293686362, -3.7630818955075993, 5.0360004926884]}


unique_id: bd95ff6f534dfe80eb892ce5d280d5f6
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03796441342952765, "SMILES": "c1(c(c(c(c2c1nc(c(n2)OC)OC)c1c(c2c(c(co2)C)n1C)SC)C)SC)c1c(c2c(s1)c(c(n2C)c1c(c2c(c3c(c(c2n1C)c1cc(c(cc1)C)C)c(cs3)SC)c1cc(c(c(c1)F)SC)OC)OC)SC)F\t\n", "E_opt": 2.57894006249262, "Energy": -160036.68089956915, "CAN_SMILES": "CSc1c(c2nc(OC)c(nc2c(c1C)c1n(C)c2c(c1SC)occ2C)OC)c1sc2c(c1F)n(c(c2SC)c1n(C)c2c(c1OC)c(c1cc(F)c(c(c1)OC)SC)c1c(c2c2ccc(c(c2)C)C)c(SC)cs1)C\t\n", "Name": "A11-OCH3_OCH3_CH3_SCH3_CH3_SCH3_SCH3_F-NCH3_O_S_NCH3-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p1", "E_lumo": -1.9044432736873902, "InChI": "InChI=1S/C58H55F2N5O5S7/c1-24-17-18-28(19-25(24)2)34-36-32(71-12)23-76-52(36)35(29-20-30(59)51(73-14)31(21-29)66-8)37-43(34)64(6)46(48(37)67-9)47-55(75-16)56-45(65(47)7)39(60)53(77-56)38-41-40(61-57(68-10)58(62-41)69-11)33(27(4)50(38)72-13)44-54(74-15)49-42(63(44)5)26(3)22-70-49/h17-23H,1-16H3\n", "E_homo": -5.218273075120857, "fold": 3, "KS_gap": 3.313829801433467, "Unit": "Monomer", "dip": 6.585596561141866}

data:
  {"Val10": [-1.9044432736873902, -1.4175771549394116, -0.884859850740374, -0.8122598728273622, -0.6215624795685966, -0.5125264557689571, -0.45067497533557027, -0.429096346218247, -0.34808805002370574, -0.008762066299846253], "Occ10": [-6.368035768808447, -6.31198031359825, -6.158508096420818, -6.007267212897386, -5.982831388247504, -5.932925706278814, -5.824651601287857, -5.53724494209849, -5.260287455142481, -5.218273075120857], "dipole": [0.17574038523359997, -5.983813255120199, 2.7446632418148]}


unique_id: 6f8a05f8f8dd99464a4ede3da5ae51ad
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04786945677745828, "SMILES": "c1(cc(c(c2c1nc(cn2)SC)c1cc2c(o1)c(co2)OC)SC)c1c(c2c(o1)cc(o2)c1ccc(c2cc(cn2C)OC)o1)SC\t\n", "E_opt": 1.943622227277956, "Energy": -87016.48477952718, "CAN_SMILES": "CSc1cnc2c(n1)c(cc(c2c1cc2c(o1)c(co2)OC)SC)c1oc2c(c1SC)oc(c2)c1ccc(o1)c1cc(cn1C)OC\t\n", "Name": "A11-H_SCH3_OCH3_H_SCH3_H_H_SCH3-O_O_O_O-D1-H_OCH3-NCH3_O-p1", "E_lumo": -2.5366726165775386, "InChI": "InChI=1S/C34H27N3O7S3/c1-37-14-16(38-2)9-18(37)19-7-8-20(41-19)21-11-24-33(42-21)34(47-6)31(44-24)17-10-26(45-4)28(30-29(17)36-27(46-5)13-35-30)22-12-23-32(43-22)25(39-3)15-40-23/h7-15H,1-6H3\n", "E_homo": -4.8992739967572, "fold": 1, "KS_gap": 2.3626013801796617, "Unit": "Monomer", "dip": 1.7756972542471263}

data:
  {"Val10": [-2.5366726165775386, -1.5848183334451726, -1.2162128983590939, -1.060536558913689, -0.44670211297601264, -0.007728033630920297, 0.1932280521590318, 0.30533896257942483, 0.5643641461453767, 0.8255662405932779], "Occ10": [-7.332189598423827, -7.137192806173211, -6.9141410749314725, -6.685565432326788, -6.487384907911322, -6.229747505032613, -6.0515673493450555, -5.832760594323119, -5.501380335318374, -4.8992739967572], "dipole": [1.6992934385855998, -0.36760916553559997, -0.3610623903634]}


unique_id: ee80bcac68a06b3efbab156d191aed4a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06775757768587845, "SMILES": "c1(cc(c(c2c1nc(cn2)SC)c1cc2c(o1)c(co2)OC)SC)c1c(c2c(o1)cc(o2)c1[se]c2c3sccc3[SiH2]c2c1)SC\t\n", "E_opt": 1.7864737518830225, "Energy": -163339.17547978097, "CAN_SMILES": "CSc1c2oc(cc2oc1c1cc(SC)c(c2c1nc(SC)cn2)c1cc2c(o1)c(co2)OC)c1cc2c([se]1)c1c([SiH2]2)ccs1\t\n", "Name": "A11-H_SCH3_OCH3_H_SCH3_H_H_SCH3-O_O_O_O-D6-S_Se-Si-p1", "E_lumo": -2.55811518876474, "InChI": "InChI=1S/C32H22N2O5S4SeSi/c1-35-18-12-36-16-9-15(38-28(16)18)24-19(40-2)7-13(25-26(24)33-11-23(34-25)41-3)27-31(42-4)29-17(39-27)8-14(37-29)20-10-22-32(44-20)30-21(45-22)5-6-43-30/h5-12H,45H2,1-4H3\n", "E_homo": -5.130135395787932, "fold": 4, "KS_gap": 2.572020207023192, "Unit": "Monomer", "dip": 3.8007804161383274}

data:
  {"Val10": [-2.55811518876474, -2.169210059704483, -1.2678873204193672, -1.1227417873653924, -0.8493489919785748, -0.8113346857025336, -0.26547428205372686, 0.045415803274668924, 0.10661421044347084, 0.2372016519744093], "Occ10": [-7.298774016385904, -7.124621145829953, -7.012918406199926, -6.937243541666161, -6.722627340091976, -6.600176102982323, -6.1776649121819736, -6.046478820158499, -5.532183624297958, -5.130135395787932], "dipole": [3.4279163384397995, 1.0859035350403998, -1.2313142819543998]}


unique_id: 5e9a7f5b4e981d657d3ecd2538e8e164
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.057043149064098346, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(o1)c(cs2)F)OC)SC)F)c1c(c2c(s1)cc(n2C)c1oc2c3sccc3[nH]c2c1)SC\t\n", "E_opt": 2.297650522858021, "E_homo_TB": -4.667977215550078, "DeltaU": 0.1733093175891951, "KS_gap": 2.436126545217502, "Name": "A11-SCH3_H_F_OCH3_SCH3_F_H_SCH3-O_S_S_NCH3-D7---S_O-p1", "InChI": "InChI=1S/C33H22F2N4O3S6/c1-39-15(16-8-14-26(41-16)29-13(37-14)6-7-46-29)9-17-24(39)32(45-5)31(48-17)19-21(35)30(44-4)20(23-22(19)36-10-18(38-23)43-3)27-28(40-2)33-25(42-27)12(34)11-47-33/h6-11,37H,1-5H3\n", "D_homo": -0.15515932311094272, "E_homo": -4.978295861771963, "E_lumo_TB": -2.578469305510966, "E_gap": 2.089507910039112, "Energy": -117141.51302880801, "CAN_SMILES": "CSc1cnc2c(n1)c(c(c(c2c1sc2c(c1SC)n(c(c2)c1cc2c(o1)c1c([nH]2)ccs1)C)F)SC)c1oc2c(c1OC)scc2F\t\n", "E_lumo": -2.542169316554461, "V_oc": 0.8679772155500778, "Unit": "Monomer", "fold": 1, "D_lumo": 0.018149994478252385, "dip": 3.5589123440532595}

data:
  {"Val10": [-2.542169316554461, -1.3937399807820658, -1.2842141520339876, -1.045787987688482, -0.6791961951682064, -0.3983202686246877, 0.11409734160017185, 0.16966299186192976, 0.2516781093393726, 0.31537996402241636], "Occ10": [-7.228214892424719, -6.808479262998855, -6.539875671552326, -6.491711518289196, -6.306320345305181, -6.20729811156251, -6.176658090899072, -6.006396448544606, -5.75052778575748, -4.978295861771963], "dipole": [3.1155764229757996, -0.0939368319696, 1.7176194272456]}


unique_id: e367203b58916345d053543d013addda
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.053141020062001006, "SMILES": "c1(c(cc(c2c1nc(c(n2)F)C)c1c(c2c(o1)c(cn2C)SC)C)SC)c1cc2c(o1)c(c(s2)c1ccc(c2cc(cn2C)OC)o1)SC\t\n", "E_opt": 1.89299272246717, "E_homo_TB": -4.640684195367639, "DeltaU": 0.0953214852433586, "KS_gap": 2.2841237428853867, "Name": "A11-F_CH3_SCH3_CH3_H_SCH3_SCH3_H-O_NCH3_O_S-D1-H_OCH3-NCH3_O-p1", "InChI": "InChI=1S/C36H31FN4O4S4/c1-16-30-32(26(47-7)15-41(30)4)45-31(16)19-12-24(46-6)27(29-28(19)39-36(37)17(2)38-29)23-13-25-33(44-23)35(48-8)34(49-25)22-10-9-21(43-22)20-11-18(42-5)14-40(20)3/h9-15H,1-8H3\n", "D_homo": -0.0748041001809856, "E_homo": -4.79029239572961, "E_lumo_TB": -2.5472034229689693, "E_gap": 2.0934807723986695, "Energy": -98060.02664010346, "CAN_SMILES": "CSc1c(sc2c1oc(c2)c1c(SC)cc(c2c1nc(C)c(n2)F)c1oc2c(c1C)n(cc2SC)C)c1ccc(o1)c1cc(cn1C)OC\t\n", "E_lumo": -2.5061686528442233, "V_oc": 0.8406841953676387, "Unit": "Monomer", "fold": 1, "D_lumo": 0.020517385062372995, "dip": 2.715237943553831}

data:
  {"Val10": [-2.5061686528442233, -1.6330369094803512, -1.1712869000328636, -0.9651334395122574, -0.25091619053069036, -0.07570207591978968, 0.19867032936390525, 0.3906738691518405, 0.5716567975999071, 0.6029771029139538], "Occ10": [-7.182608609447881, -6.936563257015551, -6.540800858677154, -6.463466099595903, -6.27908174789479, -6.062887285931192, -6.007947497547995, -5.779780025733676, -5.362221307189761, -4.79029239572961], "dipole": [-1.7120021685855997, -1.8143892893067999, -1.0721740398467998]}


unique_id: 8f37a22271f2e13a0ed16e7f45b61348
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.050550325589919225, "SMILES": "c1(c(cc(c2c1nc(c(n2)F)C)c1c(c2c(o1)c(cn2C)SC)C)SC)c1cc2c(o1)c(c(s2)c1c(cc(c2c(ccn2C)SC)s1)C)SC\t\n", "E_opt": 2.0725007937580813, "Energy": -116707.21677175794, "CAN_SMILES": "CSc1c(sc2c1oc(c2)c1c(SC)cc(c2c1nc(C)c(n2)F)c1oc2c(c1C)n(cc2SC)C)c1sc(cc1C)c1c(SC)ccn1C\t\n", "Name": "A11-F_CH3_SCH3_CH3_H_SCH3_SCH3_H-O_NCH3_O_S-D2-CH3_SCH3-NCH3_S-p1", "E_lumo": -2.4500315634759535, "InChI": "InChI=1S/C37H33FN4O2S6/c1-16-12-23(30-21(45-6)10-11-41(30)4)49-34(16)36-35(48-9)33-24(50-36)14-20(43-33)26-22(46-7)13-19(27-28(26)39-18(3)37(38)40-27)31-17(2)29-32(44-31)25(47-8)15-42(29)5/h10-15H,1-9H3\n", "E_homo": -5.232314150309431, "fold": 0, "KS_gap": 2.7822825868334777, "Unit": "Monomer", "dip": 5.4369007719075375}

data:
  {"Val10": [-2.4500315634759535, -1.535048708406605, -1.117000184914251, -0.976072416694053, -0.6925569857061707, -0.06247734231194719, 0.0707768150493792, 0.14822041967472838, 0.43511006252963225, 0.5080365770749364], "Occ10": [-6.7882884145687745, -6.741321562290716, -6.517045318677881, -6.364988093573718, -6.1028336006149635, -6.028709785084587, -5.987974340206109, -5.917932232579388, -5.566388336530587, -5.232314150309431], "dipole": [-0.1052521768124, -4.5259742486776, -3.0107090665077996]}


unique_id: 97d66e11bcc1cb12372e347a69da2be1
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03340541143800868, "SMILES": "c1(c(cc(c2c1nc(c(n2)F)C)c1c(c2c(o1)c(cn2C)SC)C)SC)c1cc2c(o1)c(c(s2)c1c(c2c(c3c(c(c2n1C)c1cc(c(cc1)C)C)c(cs3)SC)c1cc(c(c(c1)F)SC)OC)OC)SC\t\n", "E_opt": 2.0836193661089055, "Energy": -153272.28613911057, "CAN_SMILES": "COc1cc(cc(c1SC)F)c1c2scc(c2c(c2c1c(OC)c(n2C)c1sc2c(c1SC)oc(c2)c1c(SC)cc(c2c1nc(C)c(n2)F)c1oc2c(c1C)n(cc2SC)C)c1ccc(c(c1)C)C)SC\t\n", "Name": "A11-F_CH3_SCH3_CH3_H_SCH3_SCH3_H-O_NCH3_O_S-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p1", "E_lumo": -2.4572153693863865, "InChI": "InChI=1S/C55H48F2N4O4S7/c1-23-14-15-27(16-24(23)2)37-40-36(68-11)22-71-52(40)38(28-17-30(56)51(69-12)32(18-28)62-7)41-45(37)61(6)46(50(41)63-8)53-54(70-13)49-34(72-53)20-31(64-49)39-33(66-9)19-29(42-43(39)58-26(4)55(57)59-42)47-25(3)44-48(65-47)35(67-10)21-60(44)5/h14-22H,1-13H3\n", "E_homo": -5.181537703987962, "fold": 0, "KS_gap": 2.7243223346015752, "Unit": "Monomer", "dip": 6.986403683661406}

data:
  {"Val10": [-2.4572153693863865, -1.5776617389207641, -1.21724693102802, -1.064019616324808, -0.8577028874880555, -0.6840942446525925, -0.4783761663083761, -0.43584476995229016, -0.3823471850283841, -0.1298527341082805], "Occ10": [-6.521997790934317, -6.445043991257406, -6.202536119008245, -6.036274550399361, -5.991865568407594, -5.979919769942897, -5.897659749991234, -5.683778255839708, -5.327853326640985, -5.181537703987962], "dipole": [0.28148667746839995, -3.587757085745, 5.988205138033599]}


unique_id: b4f3ea882ab9c3e02b914f1730712b69
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07771535804324947, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1sc2c(c(c3c(c2OC)c(cn3C)C)OC)c1C\t\n", "E_opt": 1.9242368358682143, "Energy": -105354.42832826181, "CAN_SMILES": "CSc1sc(c2c1C(=O)c1c(oc(c1C2=O)c1ccc(s1)c1sc2c(c1C)c(OC)c1c(c2OC)c(C)cn1C)c1scc(c1)C)F\t\n", "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D8-OCH3_CH3_OCH3_CH3-S_NCH3-p1", "E_lumo": -2.6559945442943893, "InChI": "InChI=1S/C35H26FNO5S5/c1-13-10-18(44-12-13)29-22-21(26(38)23-24(27(22)39)35(43-7)47-34(23)36)28(42-29)16-8-9-17(45-16)32-15(3)20-30(40-5)25-19(14(2)11-37(25)4)31(41-6)33(20)46-32/h8-12H,1-7H3\n", "E_homo": -5.132856534390369, "fold": 0, "KS_gap": 2.4768619900959794, "Unit": "Monomer", "dip": 6.86896986318758}

data:
  {"Val10": [-2.6559945442943893, -2.500018879602716, -1.6333090233405951, -1.1737903475471054, -0.5657519268326193, -0.35859164502911156, -0.0833212640066125, 0.06585155417896872, 0.21559581147106166, 0.4761176212683536], "Occ10": [-7.293495007497177, -7.224595778083478, -7.1891393420937275, -7.104511931557946, -6.916154717497276, -6.582162165434192, -6.391029389999037, -6.164739503820399, -5.579640281524455, -5.132856534390369], "dipole": [4.2164968475588, -2.4627058329872, 4.8310434997086]}


unique_id: 7192b978e0be1ab88dc034eb9edd3ff2
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10844431351612745, "SMILES": "c1(c2c(c(s1)c1cc(c[se]1)SC)C(=O)c1c(oc(c1C2=O)C)SC)c1cc(c(o1)c1sc2c3[se]ccc3[GeH2]c2c1)C\t\n", "E_opt": 1.6661286760354415, "Energy": -270197.98441363557, "CAN_SMILES": "CSc1c[se]c(c1)c1sc(c2c1C(=O)c1c(C2=O)c(oc1SC)C)c1cc(c(o1)c1sc2c(c1)[GeH2]c1c2[se]cc1)C\t\n", "Name": "A12-SCH3_CH3_SCH3_CH3-S_Se_O_O-D6-Se_S-Ge-p1", "E_lumo": -2.666770253160039, "InChI": "InChI=1S/C30H20GeO4S4Se2/c1-11-7-16(35-25(11)17-9-15-26(38-17)29-14(31-15)5-6-40-29)27-20-21(28(39-27)18-8-13(36-3)10-41-18)24(33)22-19(23(20)32)12(2)34-30(22)37-4/h5-10H,31H2,1-4H3\n", "E_homo": -5.21449069246347, "fold": 4, "KS_gap": 2.5477204393034314, "Unit": "Monomer", "dip": 2.312865908187659}

data:
  {"Val10": [-2.666770253160039, -2.552183106611428, -1.866347333253276, -1.2707173045659017, -0.7457552453838087, -0.6960400431172897, -0.16699627603154177, 0.031891744420558414, 0.10503595005405757, 0.11015169062663861], "Occ10": [-7.4091433981007375, -7.389360720461023, -7.274066077875779, -7.218065045437632, -6.945162054999252, -6.836370933673831, -6.264387599441632, -6.156331185538869, -5.7200238220241655, -5.21449069246347], "dipole": [1.1453791205674, -1.7617194828693998, -0.9663331946607999]}


unique_id: fc1b6ad627c54af265503178cdf83977
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.11039004093708377, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1c(cc(c2cccn2C)o1)C\t\n", "E_opt": 1.6938080978870858, "Energy": -87186.49158453039, "CAN_SMILES": "CSc1sc(c2c1C(=O)c1c(oc(c1C2=O)c1ccc(s1)c1oc(cc1C)c1cccn1C)c1scc(c1)C)F\t\n", "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D2-CH3_H-NCH3_O-p1", "E_lumo": -2.6458174859212757, "InChI": "InChI=1S/C30H20FNO4S4/c1-13-10-19(38-12-13)28-21-20(24(33)22-23(25(21)34)30(37-4)40-29(22)31)27(36-28)18-8-7-17(39-18)26-14(2)11-16(35-26)15-6-5-9-32(15)3/h5-12H,1-4H3\n", "E_homo": -5.093835406831426, "fold": 3, "KS_gap": 2.44801792091015, "Unit": "Monomer", "dip": 3.660561225984438}

data:
  {"Val10": [-2.6458174859212757, -2.5120735236115106, -1.6372546743141283, -1.1198301690607853, -0.42599424821146914, -0.339734154514225, 0.1342337672582036, 0.28582839879995353, 0.3649046865867647, 0.6556583462571287], "Occ10": [-7.5155127060699884, -7.292814722846568, -7.257140595768623, -7.176458836206374, -6.968536635594183, -6.920045945698761, -6.774845989872737, -6.372797761362711, -5.914122638535977, -5.093835406831426], "dipole": [1.3167667657759998, -3.3854920559537995, 0.4519704777994]}


unique_id: 7c2118510c262278b72dc5f3d4f73216
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.036257660848197315, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F\t\n", "E_opt": 1.8321807169704698, "E_homo_TB": -5.1675510515714365, "DeltaU": 0.11132178022568695, "KS_gap": 2.5163457112173373, "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "InChI": "InChI=1S/C45H34F2N2O4S7/c1-17-12-25(57-16-17)41-32-31(38(50)33-34(39(32)51)45(56-9)60-43(33)47)40(53-41)23-11-10-22(59-23)36-35(46)30-29(24-13-18(2)20(4)58-24)42-27(19(3)15-52-42)28(37(30)49(36)6)21-14-26(54-7)44(55-8)48(21)5/h10-16H,1-9H3\n", "D_homo": -0.03730681023940807, "E_homo": -5.242164672050253, "E_lumo_TB": -2.873848900805473, "E_gap": 2.2937021507659634, "Energy": -139690.39436028563, "CAN_SMILES": "CSc1c(SC)cc(n1C)c1c2c(C)coc2c(c2c1n(C)c(c2F)c1ccc(s1)c1oc(c2c1C(=O)c1c(C2=O)c(sc1F)SC)c1scc(c1)C)c1cc(c(s1)C)C\t\n", "E_lumo": -2.7258189608329153, "V_oc": 1.3675510515714364, "Unit": "Monomer", "fold": 2, "D_lumo": 0.07401496998627888, "dip": 4.72665243238767}

data:
  {"Val10": [-2.7258189608329153, -2.5931634539641255, -1.7820464593497864, -1.4692243656136605, -0.7862457877880671, -0.39818421169456586, -0.349884001501314, -0.2961143027171643, -0.04187832309150119, 0.09755281889735656], "Occ10": [-6.875310427074702, -6.672340698718946, -6.595196419339865, -6.535685118104573, -6.4317376234914905, -6.361994841111037, -6.18724332006255, -5.727398107636769, -5.495774789797355, -5.242164672050253], "dipole": [2.5908329612757997, -3.7650100640232, 1.2056230759101998]}


unique_id: 2f53959c8f6ce2b58e3794e934b1b529
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08342063333737754, "SMILES": "c1(c2c(c(s1)c1cc(c[se]1)SC)C(=O)c1c(oc(c1C2=O)C)SC)c1cc(c(o1)c1oc2c(c(c3c(c2OC)c(co3)C)F)c1F)C\t\n", "E_opt": 1.881629247654928, "E_homo_TB": -5.126407435902594, "DeltaU": 0.23151447229531597, "KS_gap": 2.743261459274535, "Name": "A12-SCH3_CH3_SCH3_CH3-S_Se_O_O-D8-OCH3_F_F_CH3-O_O-p1", "InChI": "InChI=1S/C34H22F2O7S3Se/c1-11-7-15(42-27(11)31-24(36)22-23(35)28-17(12(2)9-40-28)29(39-4)30(22)43-31)32-19-20(33(46-32)16-8-14(44-5)10-47-16)26(38)21-18(25(19)37)13(3)41-34(21)45-6/h7-10H,1-6H3\n", "D_homo": -0.16892828443927144, "E_homo": -5.464264004781137, "E_lumo_TB": -2.8461749212186915, "E_gap": 2.280232514683903, "Energy": -153252.4233783618, "CAN_SMILES": "CSc1c[se]c(c1)c1sc(c2c1C(=O)c1c(C2=O)c(oc1SC)C)c1cc(c(o1)c1oc2c(c1F)c(F)c1c(c2OC)c(C)co1)C\t\n", "E_lumo": -2.7210025455066025, "V_oc": 1.3264074359025944, "Unit": "Monomer", "fold": 4, "D_lumo": 0.06258618785604453, "dip": 4.14125868423033}

data:
  {"Val10": [-2.7210025455066025, -2.6520216819348317, -1.5699337052898439, -1.316459644472863, -0.5387038091243983, -0.14822041967472838, -0.006421887101750669, 0.05246355225498005, 0.14533601275614547, 0.2548074187321749], "Occ10": [-7.545962247031257, -7.485933929461502, -7.3681086279759915, -7.344217031046597, -7.072973935155705, -6.6225982850664025, -6.301830466611161, -6.083023711589224, -5.802964126626437, -5.464264004781137], "dipole": [-2.5157220794043997, -2.9261439062148, -1.5029463560062]}


unique_id: d892c84ef2ec7fa05a2bea9c715a5d2e
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04473399570225297, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(c(co2)OC)n1C)C)C)OC)c1cc2c(s1)c(c(n2C)c1oc2c(c(c3c(c2c2cc(c(o2)C)SC)ccs3)c2cc(c(F)n2C)OC)c1OC)C\t\n", "Energy": -121496.48493091759, "CAN_SMILES": "CSc1cnc2c(n1)c(c(c(c2c1sc2c(c1)n(c(c2C)c1oc2c(c1OC)c(c1cc(c(n1C)F)OC)c1c(c2c2cc(c(o2)C)SC)ccs1)C)OC)C)c1c(C)c2c(n1C)c(co2)OC\t\n", "Name": "A11-SCH3_H_OCH3_CH3_CH3_OCH3_CH3_H-NCH3_O_S_NCH3-D9-CH3_SCH3_OCH3_F_OCH3_H-O_O_NCH3_S-p1", "E_lumo": -2.2444767534478833, "InChI": "InChI=1S/C51H46FN5O7S4/c1-21-34(41-22(2)45-43(57(41)7)30(59-9)20-62-45)40-39(53-19-33(54-40)66-13)37(44(21)60-10)32-17-27-49(68-32)23(3)42(55(27)5)48-47(61-11)38-36(26-16-29(58-8)51(52)56(26)6)50-25(14-15-67-50)35(46(38)64-48)28-18-31(65-12)24(4)63-28/h14-20H,1-13H3\n", "E_homo": -5.063222597554013, "fold": 1, "KS_gap": 2.8187458441061297, "Unit": "Monomer", "dip": 4.3296627983850104}

data:
  {"Val10": [-2.2444767534478833, -1.799652226107552, -1.0404273446416814, -0.9426840460421544, -0.657454297734737, -0.22016732432315533, -0.04933424286217781, 0.11872327722431428, 0.24678005985498655, 0.3064546294064239], "Occ10": [-6.532038792377309, -6.437179900696363, -6.36618539455879, -6.207896762055046, -6.002858968361438, -5.850992222959444, -5.824297853269541, -5.369622804188388, -5.223089490447171, -5.063222597554013], "dipole": [-0.732387588551, -1.1255468932277999, -4.1161550698438]}


unique_id: 9d26451222c46f256c588709eff310df
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05235111959360767, "SMILES": "c1(c(c(c(c2c1nc(c(n2)OC)OC)c1c(c2c(c(co2)C)n1C)SC)C)SC)c1c(c2c(s1)c(c(n2C)c1oc2c3sccc3[nH]c2c1)SC)F\t\n", "E_opt": 2.869541338397539, "E_homo_TB": -4.236159730729395, "DeltaU": 0.4211234101131076, "KS_gap": 3.0999483072819407, "Name": "A11-OCH3_OCH3_CH3_SCH3_CH3_SCH3_SCH3_F-NCH3_O_S_NCH3-D7---S_O-p1", "InChI": "InChI=1S/C37H32FN5O4S5/c1-14-13-46-29-24(14)42(3)26(33(29)49-8)19-15(2)30(48-7)20(23-22(19)40-36(44-5)37(41-23)45-6)32-21(38)27-35(52-32)34(50-9)25(43(27)4)18-12-17-28(47-18)31-16(39-17)10-11-51-31/h10-13,39H,1-9H3\n", "D_homo": -0.35143505050470303, "E_homo": -4.939029831738801, "E_lumo_TB": -1.978458243673669, "E_gap": 2.2577014870557255, "Energy": -111439.39135723707, "CAN_SMILES": "COc1nc2c(nc1OC)c(c(c(c2c1sc2c(c1F)n(c(c2SC)c1oc2c(c1)[nH]c1c2scc1)C)SC)C)c1c(SC)c2c(n1C)c(co2)C\t\n", "E_lumo": -1.8390815244568604, "V_oc": 0.436159730729395, "Unit": "Monomer", "fold": 1, "D_lumo": 0.06968835960840436, "dip": 2.7857745773612765}

data:
  {"Val10": [-1.8390815244568604, -1.3137929286424748, -0.8061373109718796, -0.44972257682471745, -0.27186895776945313, 0.05711669926514685, 0.13186637667408366, 0.35431945742328586, 0.40988510768504377, 0.479328564819229], "Occ10": [-6.537725972056401, -6.450649536778426, -6.299272596324871, -6.268333250415165, -6.165691902331252, -6.013172083664673, -5.8776049584912755, -5.783045392056599, -5.210681098420059, -4.939029831738801], "dipole": [2.1096867978408, -0.546179276591, -1.735352934913]}


unique_id: 25ba124b25c6ff3cfa771f3bdad30bd2
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.054313392478834044, "SMILES": "c1(cc(c(c2c1nc(cn2)SC)c1cc2c(o1)c(co2)OC)SC)c1c(c2c(o1)cc(o2)c1cc(c(c2c(ccs2)SC)o1)C)SC\t\n", "E_opt": 1.9570537674153456, "Energy": -105134.46600363641, "CAN_SMILES": "CSc1c2oc(cc2oc1c1cc(SC)c(c2c1nc(SC)cn2)c1cc2c(o1)c(co2)OC)c1cc(c(o1)c1sccc1SC)C\t\n", "Name": "A11-H_SCH3_OCH3_H_SCH3_H_H_SCH3-O_O_O_O-D3-SCH3_CH3-S_O-p1", "E_lumo": -2.4762089168313945, "InChI": "InChI=1S/C34H26N2O6S5/c1-15-9-17(39-29(15)33-23(43-3)7-8-47-33)18-11-21-32(40-18)34(46-6)30(42-21)16-10-24(44-4)26(28-27(16)36-25(45-5)13-35-28)19-12-20-31(41-19)22(37-2)14-38-20/h7-14H,1-6H3\n", "E_homo": -5.116611336933822, "fold": 2, "KS_gap": 2.6404024201024274, "Unit": "Monomer", "dip": 5.5477064891603245}

data:
  {"Val10": [-2.4762089168313945, -1.669391321208906, -1.1694365257832067, -1.0829043182257188, -0.8180558980505525, -0.24133778265011308, 0.1374991335811277, 0.2638688102782892, 0.275787397356962, 0.38833368995374495], "Occ10": [-7.349087869144959, -7.089137498454178, -6.915909815023057, -6.715634013883713, -6.681048342246743, -6.323653998202704, -6.11352767532254, -6.017689173744719, -5.521435126818333, -5.116611336933822], "dipole": [5.502147812977399, 0.7061016139427999, -0.0695503041472]}


unique_id: 5963f9afbbbcf2c0b8abc64e065322c0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05327021723997784, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(o1)c(cs2)F)OC)SC)F)c1c(c2c(s1)cc(n2C)c1ccc(c2cc(cn2C)SC)s1)SC\t\n", "E_opt": 2.3440105612535262, "E_homo_TB": -5.095767415239157, "DeltaU": 0.11072312973315013, "KS_gap": 2.699696030249523, "Name": "A11-SCH3_H_F_OCH3_SCH3_F_H_SCH3-O_S_S_NCH3-D1-H_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C35H28F2N4O2S7/c1-40-13-15(44-4)10-17(40)19-8-9-20(49-19)18-11-21-28(41(18)2)34(47-7)33(50-21)23-25(37)32(46-6)24(27-26(23)38-12-22(39-27)45-5)30-31(42-3)35-29(43-30)16(36)14-48-35/h8-14H,1-7H3\n", "D_homo": -0.10106308769449956, "E_homo": -5.297893590628156, "E_lumo_TB": -2.6175176444559343, "E_gap": 2.478249770783223, "Energy": -128103.55368886444, "CAN_SMILES": "CSc1c2c(sc1c1c(F)c(SC)c(c3c1ncc(n3)SC)c1oc3c(c1OC)scc3F)cc(n2C)c1ccc(s1)c1cc(cn1C)SC\t\n", "E_lumo": -2.598197560378633, "V_oc": 1.2957674152391572, "Unit": "Monomer", "fold": 2, "D_lumo": 0.009660042038650563, "dip": 2.195067535295943}

data:
  {"Val10": [-2.598197560378633, -1.5542871583258326, -1.336051842410407, -1.150279710022052, -0.7793885185099266, -0.45236208126908106, 0.1038386490689854, 0.1317575311299862, 0.1785339037058735, 0.19456141007422578], "Occ10": [-6.856262456857643, -6.8006423838238375, -6.609536819774706, -6.545399582915272, -6.359110434192455, -6.154861770693554, -6.086778882860587, -5.984191957548722, -5.801140963762804, -5.297893590628156], "dipole": [-0.31796734110799996, 0.7652630396642, -2.0326314802793997]}


unique_id: db648a00dc91113a44ca4ee0f9e9b356
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.056452550687378505, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(o1)c(cs2)F)OC)SC)F)c1c(c2c(s1)cc(n2C)c1cc2c(c3c(c(co3)F)s2)s1)SC\t\n", "E_opt": 2.5183920074487105, "E_homo_TB": -5.03579352044145, "DeltaU": 0.24914745043910713, "KS_gap": 2.8392904405545276, "Name": "A11-SCH3_H_F_OCH3_SCH3_F_H_SCH3-O_S_S_NCH3-D4-H_F-O_S_S-p1", "InChI": "InChI=1S/C33H20F3N3O3S7/c1-39-13(14-7-16-29(47-14)27-28(49-16)11(34)9-41-27)6-15-23(39)32(45-5)31(48-15)18-20(36)30(44-4)19(22-21(18)37-8-17(38-22)43-3)25-26(40-2)33-24(42-25)12(35)10-46-33/h6-10H,1-5H3\n", "D_homo": -0.22819468320034453, "E_homo": -5.492182886842139, "E_lumo_TB": -2.6947979807651365, "E_gap": 2.3409955396763134, "Energy": -129171.97922587284, "CAN_SMILES": "CSc1cnc2c(n1)c(c(c(c2c1sc2c(c1SC)n(c(c2)c1cc2c(s1)c1c(s2)c(co1)F)C)F)SC)c1oc2c(c1OC)scc2F\t\n", "E_lumo": -2.6528924462876113, "V_oc": 1.2357935204414499, "Unit": "Monomer", "fold": 0, "D_lumo": 0.020952767238762604, "dip": 2.3368857937078316}

data:
  {"Val10": [-2.6528924462876113, -1.7405763070486506, -1.4064476980554454, -1.2085937102722712, -0.8534579112682543, -0.6790329268520602, -0.22580008123019937, -0.017034327651253896, 0.06957951406430704, 0.12383901779689534], "Occ10": [-7.327563662799684, -6.9082906269362345, -6.650000150792939, -6.600366582684494, -6.5846111901763855, -6.425234102231666, -6.386648356849114, -6.170154569639248, -5.857631801149391, -5.492182886842139], "dipole": [-0.9735634453324, -2.0486050830163998, -0.5625181282281999]}


unique_id: e753c6963ad72119350047de14d32544
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04459249796533434, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(o1)c(cs2)F)OC)SC)F)c1c(c2c(s1)cc(n2C)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F)SC\t\n", "E_opt": 2.5331541843770538, "Energy": -160983.39681586146, "CAN_SMILES": "CSc1cnc2c(n1)c(c(c(c2c1sc2c(c1SC)n(c(c2)c1c(F)c2c(n1C)c(c1cc(c(n1C)SC)SC)c1c(c2c2cc(c(s2)C)C)occ1C)C)F)SC)c1oc2c(c1OC)scc2F\t\n", "Name": "A11-SCH3_H_F_OCH3_SCH3_F_H_SCH3-O_S_S_NCH3-D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "E_lumo": -2.6094086514206722, "InChI": "InChI=1S/C50H42F3N5O3S8/c1-19-13-25(68-21(19)3)31-32-35(52)39(58(6)41(32)30(29-20(2)17-60-43(29)31)23-14-27(62-8)50(66-12)57(23)5)24-15-26-40(56(24)4)48(65-11)47(69-26)33-36(53)46(64-10)34(38-37(33)54-16-28(55-38)63-9)44-45(59-7)49-42(61-44)22(51)18-67-49/h13-18H,1-12H3\n", "E_homo": -5.220722099863051, "fold": 2, "KS_gap": 2.6113134484423783, "Unit": "Monomer", "dip": 3.074576085970053}

data:
  {"Val10": [-2.6094086514206722, -1.5442461568828412, -1.3611951630969226, -1.1703072901359863, -0.8630907419208803, -0.6404199700834831, -0.30689001158281376, -0.27034512015208856, 0.10655978767142213, 0.17173105719978166], "Occ10": [-6.483820216342129, -6.4223769066991085, -6.380063201431217, -6.329422812039869, -6.150099778139289, -6.065445156217483, -5.821277389420836, -5.707642641383078, -5.466468127049112, -5.220722099863051], "dipole": [1.7738697912732, -2.3225765800866, 0.9550089537069999]}


unique_id: e51ba94872e7f1cc5f00c58d622a03de
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05647194112380337, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(o1)c(cs2)F)OC)SC)F)c1c(c2c(s1)cc(n2C)c1[se]c2c3[se]ccc3[nH]c2c1)SC\t\n", "E_opt": 2.4915370905946475, "E_homo_TB": -4.806401536256034, "DeltaU": 0.1883300026746464, "KS_gap": 2.603340512337239, "Name": "A11-SCH3_H_F_OCH3_SCH3_F_H_SCH3-O_S_S_NCH3-D7---Se_Se-p1", "InChI": "InChI=1S/C33H22F2N4O2S5Se2/c1-39-15(17-8-14-33(48-17)32-13(37-14)6-7-47-32)9-16-24(39)30(44-5)29(46-16)19-21(35)28(43-4)20(23-22(19)36-10-18(38-23)42-3)26-27(40-2)31-25(41-26)12(34)11-45-31/h6-11,37H,1-5H3\n", "D_homo": -0.1891735556414016, "E_homo": -5.184748647538838, "E_lumo_TB": -2.579721029268088, "E_gap": 2.2266805069879463, "Energy": -234959.17088496446, "CAN_SMILES": "CSc1c2c(sc1c1c(F)c(SC)c(c3c1ncc(n3)SC)c1oc3c(c1OC)scc3F)cc(n2C)c1cc2c([se]1)c1c([nH]2)cc[se]1\t\n", "E_lumo": -2.5814081352015985, "V_oc": 1.0064015362560343, "Unit": "Monomer", "fold": 3, "D_lumo": -0.0008435529667552011, "dip": 1.8942277652725528}

data:
  {"Val10": [-2.5814081352015985, -1.4065293322135184, -1.334473582020994, -1.1498171164596378, -0.7953071793341814, -0.6179161538413314, -0.5957932970035208, -0.04960635672242148, 0.09632830652626005, 0.1339888647839843], "Occ10": [-6.859174075162252, -6.761893370125138, -6.546624095286369, -6.495983705895021, -6.358947165876308, -6.092248371451484, -5.937470007744884, -5.849060214551715, -5.805902956317068, -5.184748647538838], "dipole": [1.6791198547581998, 0.335613412713, 0.8099499844394]}


unique_id: 4280c03a3125102bd15ba4d6c6bcc118
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05832163867762985, "SMILES": "c1(c(cc(c2c1nc(c(n2)F)C)c1c(c2c(o1)c(cn2C)SC)C)SC)c1cc2c(o1)c(c(s2)c1ccc(c2cc(cn2C)SC)s1)SC\t\n", "E_opt": 1.950046835525427, "Energy": -115637.12783265441, "CAN_SMILES": "CSc1cn(c(c1)c1ccc(s1)c1sc2c(c1SC)oc(c2)c1c(SC)cc(c2c1nc(C)c(n2)F)c1oc2c(c1C)n(cc2SC)C)C\t\n", "Name": "A11-F_CH3_SCH3_CH3_H_SCH3_SCH3_H-O_NCH3_O_S-D1-H_SCH3-NCH3_S-p1", "E_lumo": -2.546033333369921, "InChI": "InChI=1S/C36H31FN4O2S6/c1-16-30-32(26(46-7)15-41(30)4)43-31(16)19-12-24(45-6)27(29-28(19)39-36(37)17(2)38-29)21-13-25-33(42-21)35(47-8)34(49-25)23-10-9-22(48-23)20-11-18(44-5)14-40(20)3/h9-15H,1-8H3\n", "E_homo": -5.11560451565092, "fold": 0, "KS_gap": 2.5695711822809986, "Unit": "Monomer", "dip": 4.193983142182042}

data:
  {"Val10": [-2.546033333369921, -1.8187546190966577, -1.1948519603299657, -1.0387674500941952, -0.3763062573309746, -0.08103550758056566, 0.02555149147688084, 0.17924139974250702, 0.40917761164841027, 0.5130978948754688], "Occ10": [-6.908562740796478, -6.7488591162194655, -6.5620801625482095, -6.435928176939243, -6.152058997933044, -6.057472220112343, -6.017117734638206, -5.935184251318837, -5.460563256281823, -5.11560451565092], "dipole": [-3.2734399460675996, -2.4731069117938, -0.8705330086986]}


unique_id: eb3f4f912fc3faf3082ca04a1fbb6286
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06478405996650173, "SMILES": "c1(c(cc(c2c1nc(c(n2)F)C)c1c(c2c(o1)c(cn2C)SC)C)SC)c1cc2c(o1)c(c(s2)c1oc2c3[se]ccc3[nH]c2c1)SC\t\n", "E_opt": 1.8477456297550816, "E_homo_TB": -4.616221159331733, "DeltaU": 0.15915939685652392, "KS_gap": 2.364669445517514, "Name": "A11-F_CH3_SCH3_CH3_H_SCH3_SCH3_H-O_NCH3_O_S-D7---Se_O-p1", "InChI": "InChI=1S/C34H25FN4O3S4Se/c1-13-26-29(22(44-5)12-39(26)3)42-27(13)15-9-20(43-4)23(25-24(15)38-34(35)14(2)36-25)18-11-21-30(40-18)32(45-6)31(46-21)19-10-17-28(41-19)33-16(37-17)7-8-47-33/h7-12,37H,1-6H3\n", "D_homo": -0.11164831685797871, "E_homo": -4.8395177930476905, "E_lumo_TB": -2.5698705075272668, "E_gap": 2.0463506518044663, "Energy": -159189.55580437277, "CAN_SMILES": "CSc1cc(c2c(c1c1cc3c(o1)c(c(s3)c1cc3c(o1)c1c([nH]3)cc[se]1)SC)nc(c(n2)F)C)c1oc2c(c1C)n(cc2SC)C\t\n", "E_lumo": -2.4748483475301764, "V_oc": 0.816221159331733, "Unit": "Monomer", "fold": 4, "D_lumo": 0.0475110799985452, "dip": 3.167774514103739}

data:
  {"Val10": [-2.4748483475301764, -1.6836772988716988, -1.1185512339176398, -0.9505753479892208, -0.3705102321077844, -0.23273898466641302, -0.037878249345919206, 0.23978673364672415, 0.3895854137108658, 0.5759834079777814], "Occ10": [-7.232840828048862, -6.994414663703356, -6.513616684038811, -6.442295641268944, -6.165583056787154, -6.03072342765039, -6.000845325795635, -5.924354119681139, -5.370520779927192, -4.8395177930476905], "dipole": [0.10782111949459999, -1.4750034171806, 2.8013451943132]}


unique_id: 5e56624d8dcf117957af45e9760b16ba
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06639631876851837, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1ccc(c2cc(cn2C)OC)n1C\t\n", "E_opt": 1.8688453384966124, "Energy": -89762.79089901487, "CAN_SMILES": "COc1cn(c(c1)c1ccc(n1C)c1ccc(s1)c1oc(c2c1C(=O)c1c(C2=O)c(sc1F)SC)c1scc(c1)C)C\t\n", "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D1-H_OCH3-NCH3_NCH3-p1", "E_lumo": -2.6606749026905803, "InChI": "InChI=1S/C31H23FN2O4S4/c1-14-10-21(40-13-14)29-23-22(26(35)24-25(27(23)36)31(39-5)42-30(24)32)28(38-29)20-9-8-19(41-20)17-7-6-16(34(17)3)18-11-15(37-4)12-33(18)2/h6-13H,1-5H3\n", "E_homo": -5.240912948293131, "fold": 0, "KS_gap": 2.5802380456025507, "Unit": "Monomer", "dip": 2.8631971524350237}

data:
  {"Val10": [-2.6606749026905803, -2.4926173826040885, -1.6103970363080777, -0.8814584274873281, -0.3694217766668097, -0.0708584492074523, 0.12851937619308648, 0.2658280300720436, 0.4150280596436492, 0.5128802037872738], "Occ10": [-7.292352129284152, -7.256596368048134, -7.207670295976322, -6.99449629786143, -6.9434477376797155, -6.540855281449203, -6.405914018154366, -6.195161833395642, -5.642144835222426, -5.240912948293131], "dipole": [1.3315005048141997, -2.277846679804, 1.1119437228103999]}


unique_id: a90683cfdd8510edaf5f690ccfa44271
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06217979158361913, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1cc2c(c3c(c(co3)SC)o2)n1C\t\n", "E_opt": 1.7949473774788203, "E_homo_TB": -4.689555844667401, "DeltaU": 0.4115722136185549, "KS_gap": 2.5051074087892724, "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D4-H_SCH3-O_O_NCH3-p1", "InChI": "InChI=1S/C30H18FNO5S5/c1-11-7-16(40-10-11)26-19-18(23(33)20-21(24(19)34)30(39-4)42-29(20)31)25(37-26)15-6-5-14(41-15)12-8-13-22(32(12)2)28-27(36-13)17(38-3)9-35-28/h5-10H,1-4H3\n", "D_homo": -0.26131093999199884, "E_homo": -5.212177724651399, "E_lumo_TB": -3.0075928631152387, "E_gap": 1.6819629815521626, "Energy": -100035.40256844799, "CAN_SMILES": "CSc1sc(c2c1C(=O)c1c(oc(c1C2=O)c1ccc(s1)c1cc2c(n1C)c1c(o2)c(co1)SC)c1scc(c1)C)F\t\n", "E_lumo": -2.7070703158621265, "V_oc": 0.8895558446674012, "Unit": "Monomer", "fold": 3, "D_lumo": 0.15026127362655606, "dip": 3.8778966946489404}

data:
  {"Val10": [-2.7070703158621265, -2.562904392705029, -1.6775547370162163, -1.103448914674116, -0.5008799825505278, -0.3974222928858836, -0.008408318281529478, 0.1624791859514968, 0.21722849463252372, 0.43276988333153665], "Occ10": [-7.351319202798957, -7.33676111127592, -7.248269683924679, -7.1319682200565335, -6.957516024254315, -6.8237992733305735, -6.448336568966354, -6.417397223056649, -5.968490987812663, -5.212177724651399], "dipole": [0.740824914398, -3.4846819143816, 1.5317484049798]}


unique_id: 3c1da4bccd9ee20f006178c7e834c497
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07478585955557464, "SMILES": "c1(c2c(c(s1)c1cc(c[se]1)SC)C(=O)c1c(oc(c1C2=O)C)SC)c1cc(c(o1)c1oc2c(c(c3c(c2)c(cn3C)F)F)c1F)C\t\n", "E_opt": 1.8775230494793504, "Energy": -152295.71646699056, "CAN_SMILES": "CSc1c[se]c(c1)c1sc(c2c1C(=O)c1c(C2=O)c(oc1SC)C)c1cc(c(o1)c1oc2c(c1F)c(F)c1c(c2)c(F)cn1C)C\t\n", "Name": "A12-SCH3_CH3_SCH3_CH3-S_Se_O_O-D8-H_F_F_F-O_NCH3-p1", "E_lumo": -2.644946721568496, "InChI": "InChI=1S/C33H20F3NO5S3Se/c1-11-6-17(42-29(11)30-25(36)20-16(41-30)8-14-15(34)9-37(3)26(14)24(20)35)31-21-22(32(45-31)18-7-13(43-4)10-46-18)28(39)23-19(27(21)38)12(2)40-33(23)44-5/h6-10H,1-5H3\n", "E_homo": -5.381623025425134, "fold": 1, "KS_gap": 2.736676303856638, "Unit": "Monomer", "dip": 3.0180486360285057}

data:
  {"Val10": [-2.644946721568496, -2.564455441708418, -1.5933354972707996, -1.257574205116132, -0.4858320860790527, -0.0975256075113322, 0.03970141220955181, 0.15246539589452968, 0.2786445928895206, 0.3630543123371078], "Occ10": [-7.437116702933787, -7.360652708205315, -7.269712256111879, -7.256705213592232, -6.99942155873184, -6.494351022733559, -6.235924489660144, -5.991076438212887, -5.707860332471273, -5.381623025425134], "dipole": [2.7214393086127995, -1.2054286323412, -0.49932701839839994]}


unique_id: b51625e35159036869fcef77f4894488
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05948998854867335, "SMILES": "c1(c2c(c(s1)c1cc(c[se]1)SC)C(=O)c1c(oc(c1C2=O)C)SC)c1cc(c(o1)c1sc2c(c(c3c(c2c2ccc(s2)F)c(cs3)SC)c2cc(c(s2)OC)C)c1)C\t\n", "E_opt": 1.7742748875170946, "E_homo_TB": -5.0472767253437345, "DeltaU": 0.2670253310571149, "KS_gap": 2.6420623146499125, "Name": "A12-SCH3_CH3_SCH3_CH3-S_Se_O_O-D9-F_H_H_OCH3_CH3_SCH3-S_S_S_S-p1", "InChI": "InChI=1S/C43H29FO5S8Se/c1-16-10-21(39-32-33(40(57-39)26-12-19(50-5)15-58-26)36(46)34-28(35(32)45)18(3)48-43(34)52-7)49-37(16)24-13-20-29(23-11-17(2)42(47-4)56-23)41-31(25(51-6)14-53-41)30(38(20)55-24)22-8-9-27(44)54-22/h8-15H,1-7H3\n", "D_homo": -0.14019306079753946, "E_homo": -5.327662846938813, "E_lumo_TB": -2.939265072808052, "E_gap": 2.1080116525356827, "Energy": -210068.86028336527, "CAN_SMILES": "CSc1c[se]c(c1)c1sc(c2c1C(=O)c1c(C2=O)c(oc1SC)C)c1cc(c(o1)c1cc2c(s1)c(c1ccc(s1)F)c1c(c2c2cc(c(s2)OC)C)scc1SC)C\t\n", "E_lumo": -2.685600532288901, "V_oc": 1.2472767253437345, "Unit": "Monomer", "fold": 2, "D_lumo": 0.12683227025957544, "dip": 3.5609824334186495}

data:
  {"Val10": [-2.685600532288901, -2.5439924794180935, -1.7655563594190198, -1.265492718449223, -0.9895692641621392, -0.6916317985813422, -0.6649646402774624, -0.40052439089266145, -0.20963651793172525, 0.04163342061728188], "Occ10": [-7.070497699027487, -6.902113642308702, -6.67840883780238, -6.454840090226178, -6.219597658045523, -6.150099778139289, -6.023566833125982, -5.856216809076122, -5.660158772770557, -5.327662846938813], "dipole": [2.7782755450934, 1.709683842059, -1.4278522496584]}


unique_id: a12f8a32ecd5bd5938dd45a5acc5b8a8
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08149192505424595, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc(c(s1)c1ccc(c2cc(cn2C)OC)n1C)SC\t\n", "E_opt": 1.976330313293147, "Energy": -89763.0740008328, "CAN_SMILES": "CSc1cc(sc1c1ccc(n1C)c1cc(cn1C)OC)c1oc(c2c1C(=O)c1csc(c1C2=O)C)c1scc(c1)F\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D1-H_OCH3-NCH3_NCH3-p1", "E_lumo": -2.739043694440758, "InChI": "InChI=1S/C31H23FN2O4S4/c1-14-24-17(13-40-14)27(35)25-26(28(24)36)29(21-8-15(32)12-41-21)38-30(25)22-10-23(39-5)31(42-22)19-7-6-18(34(19)3)20-9-16(37-4)11-33(20)2/h6-13H,1-5H3\n", "E_homo": -5.232422995853528, "fold": 2, "KS_gap": 2.4933793014127703, "Unit": "Monomer", "dip": 2.80495419505171}

data:
  {"Val10": [-2.739043694440758, -2.57942170402182, -1.6019342952544995, -0.9336226544960401, -0.24901139350898463, -0.05464046313692942, 0.07899465362873812, 0.13505010883893465, 0.3868914864944535, 0.480661922734423], "Occ10": [-7.439130345499589, -7.3902859075858505, -7.138362895772259, -7.025490066543184, -6.853024301920744, -6.498922535585653, -6.381260502416289, -6.193365881918034, -5.735425466513957, -5.232422995853528], "dipole": [-0.4959897059003999, 2.755425502728, -0.17144254692219998]}


unique_id: 573210e7ae1dc0569a4232d43f74a0fc
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1191884632068945, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc(c(s1)c1cc(c(c2cccs2)s1)SC)SC\t\n", "E_opt": 1.7813688958412968, "Energy": -115069.83205150886, "CAN_SMILES": "CSc1cc(sc1c1cc(c(s1)c1cccs1)SC)c1oc(c2c1C(=O)c1csc(c1C2=O)C)c1scc(c1)F\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D3-H_SCH3-S_S-p1", "E_lumo": -2.869250176567355, "InChI": "InChI=1S/C29H17FO3S7/c1-12-21-14(11-37-12)24(31)22-23(25(21)32)26(16-7-13(30)10-38-16)33-27(22)17-8-18(34-2)29(39-17)20-9-19(35-3)28(40-20)15-5-4-6-36-15/h4-11H,1-3H3\n", "E_homo": -5.537707535660904, "fold": 0, "KS_gap": 2.668457359093549, "Unit": "Monomer", "dip": 0.6519343850463077}

data:
  {"Val10": [-2.869250176567355, -2.6674505378106477, -1.9573422081187601, -1.499483426872757, -0.9878549468426041, -0.4115450022325302, -0.14873743600919137, -0.07439592939062004, -0.019973157341885556, 0.09306294020333597], "Occ10": [-7.4206266030030195, -7.323427532123981, -7.271562630361537, -7.236704844864323, -7.070225585167243, -7.022279122992309, -6.615795438560311, -6.434132225461634, -6.240523213898262, -5.537707535660904], "dipole": [0.134359235306, 0.6279924884897999, 0.112211731535]}


unique_id: befe1fa94018cf5db1c1c802736084fe
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.15542009342119453, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc(c(s1)c1cc2c(c3c(c(co3)F)s2)s1)SC\t\n", "E_opt": 1.7727673767221859, "Energy": -107879.2993041344, "CAN_SMILES": "CSc1cc(sc1c1cc2c(s1)c1c(s2)c(co1)F)c1oc(c2c1C(=O)c1c(C2=O)c(sc1)C)c1scc(c1)F\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D4-H_F-O_S_S-p1", "E_lumo": -2.9356459584668113, "InChI": "InChI=1S/C28H12F2O4S6/c1-9-18-11(8-36-9)21(31)19-20(22(18)32)23(13-3-10(29)7-37-13)34-24(19)14-4-15(35-2)27(38-14)16-5-17-28(40-16)25-26(39-17)12(30)6-33-25/h3-8H,1-2H3\n", "E_homo": -5.5943344299776125, "fold": 0, "KS_gap": 2.6586884715108012, "Unit": "Monomer", "dip": 2.767904851760628}

data:
  {"Val10": [-2.9356459584668113, -2.7121044222766346, -1.9662947541207771, -1.471047528477293, -0.7748170056578328, -0.3014749457639647, -0.22756882132178327, -0.18770414079608524, -0.08182463777527231, 0.1893096125715229], "Occ10": [-7.512220128361041, -7.493199369530008, -7.463783861237667, -7.376408100713423, -7.165492647638552, -7.0700078940790485, -6.738001773195744, -6.600148891596299, -6.326728884823456, -5.5943344299776125], "dipole": [-1.0712963749529998, 2.3985984237244, -0.8719787538234]}


unique_id: 753746ec46b94039cd3324af0b09b94d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.11880208348384189, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc(c(s1)c1oc2c(c(c3c(c2)c(cn3C)F)F)c1F)SC\t\n", "E_opt": 1.9355948683951283, "Energy": -96295.10065148964, "CAN_SMILES": "CSc1cc(sc1c1oc2c(c1F)c(F)c1c(c2)c(F)cn1C)c1oc(c2c1C(=O)c1c(C2=O)c(sc1)C)c1scc(c1)F\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D8-H_F_F_F-O_NCH3-p1", "E_lumo": -2.8356985375993102, "InChI": "InChI=1S/C31H15F4NO4S4/c1-10-19-13(9-42-10)26(37)21-22(27(19)38)28(16-4-11(32)8-43-16)40-29(21)17-6-18(41-3)31(44-17)30-24(35)20-15(39-30)5-12-14(33)7-36(2)25(12)23(20)34/h4-9H,1-3H3\n", "E_homo": -5.5559391642972304, "fold": 0, "KS_gap": 2.72024062669792, "Unit": "Monomer", "dip": 2.6423283866858776}

data:
  {"Val10": [-2.8356985375993102, -2.657164633893437, -1.82425131907358, -1.428216806874939, -0.8038243431598083, -0.23826289602935957, -0.07017816455684313, -0.03126588254199796, 0.16783982899829716, 0.37608856624277964], "Occ10": [-7.484954319564625, -7.463049153815009, -7.425443018329334, -7.255426278449086, -7.110688916185478, -7.043558426863364, -6.641646255283459, -6.317939607137586, -6.002069838166731, -5.5559391642972304], "dipole": [1.6012448241117998, 1.5167813336588, 1.4550906164928]}


unique_id: 494354aa61f3a62f5e8831dca9d0ddf2
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.11389389856302981, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc(c(s1)c1[c]c2c(c3c(cc2n1C)c(cs3)F)SC)S[S](C)C\t\n", "E_opt": 1.2559959447389701, "Energy": -123489.74870196857, "CAN_SMILES": "CSc1c2[c]c(n(c2cc2c1scc2F)C)c1sc(cc1S[S](C)C)c1oc(c2c1C(=O)c1c(C2=O)c(sc1)C)c1scc(c1)F\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D8-H_SCH3_SCH3_F-NCH3_S-p1", "E_lumo": -2.730880278633448, "InChI": "InChI=1S/C33H21F2NO3S7/c1-13-24-17(11-41-13)27(37)25-26(28(24)38)29(21-6-14(34)10-42-21)39-30(25)22-9-23(45-46(4)5)33(44-22)20-8-16-19(36(20)2)7-15-18(35)12-43-32(15)31(16)40-3/h6-7,9-12H,1-5H3\n", "E_homo": -5.030160763534407, "fold": 3, "KS_gap": 2.299280484900959, "Unit": "Monomer", "dip": 5.561768311176917}

data:
  {"Val10": [-2.730880278633448, -2.6550693571695607, -2.505787693439882, -1.6083561823562502, -1.2262538998020855, -0.5946776301765216, -0.34373422825980704, -0.17687400915838708, -0.0018503742496569725, 0.05347037353788164], "Occ10": [-7.3430469414475485, -7.127315073046366, -6.963720220267869, -6.900453747761216, -6.600421005456543, -6.457397960512468, -6.222346008033985, -5.676540027157226, -5.522659639189429, -5.030160763534407], "dipole": [1.0627505165517999, 5.3411327790201995, 1.129658675732]}


unique_id: 934885891be14030992d437f9f934b3c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04497238928301014, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc(c(s1)c1oc2c(c(c3c(c2c2cc(c(o2)C)SC)ccs3)c2cc(c(F)n2C)OC)c1OC)SC\t\n", "E_opt": 1.8666439373628236, "Energy": -131349.46949265344, "CAN_SMILES": "CSc1cc(sc1c1oc2c(c1OC)c(c1c(c2c2oc(c(c2)SC)C)ccs1)c1cc(c(n1C)F)OC)c1oc(c2c1C(=O)c1c(C2=O)c(sc1)C)c1scc(c1)F\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D9-CH3_SCH3_OCH3_F_OCH3_H-O_O_NCH3_S-p1", "E_lumo": -2.852923344952735, "InChI": "InChI=1S/C43H29F2NO7S6/c1-16-24(54-6)12-22(51-16)29-19-8-9-56-41(19)30(21-11-23(49-4)43(45)46(21)3)33-38(29)53-40(39(33)50-5)42-27(55-7)13-26(59-42)37-31-32(36(52-37)25-10-18(44)14-58-25)35(48)28-17(2)57-15-20(28)34(31)47/h8-15H,1-7H3\n", "E_homo": -5.2233071815353656, "fold": 3, "KS_gap": 2.3703838365826306, "Unit": "Monomer", "dip": 2.9575139516935804}

data:
  {"Val10": [-2.852923344952735, -2.689029166927971, -1.9290151552673938, -1.5500149707200068, -1.0029300547001034, -0.685019431777421, -0.23932414008430994, -0.08628730508326854, -0.06775635120067444, -0.016435677158717816], "Occ10": [-7.147914092266812, -7.057953250070255, -6.78290056013595, -6.518133774118857, -6.400635009265639, -6.359763507457039, -6.26855094150336, -5.890203830220558, -5.636457655543333, -5.2233071815353656], "dipole": [-2.0362898152972, 0.38949995296059997, 2.1091947158152]}


unique_id: 8e928e4c5539479dff9ea9f656bb417a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.15852021611347, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc(c(s1)c1[se]c2c3sccc3[SiH2]c2c1)SC\t\n", "E_opt": 1.6450344095937908, "Energy": -165556.38608973238, "CAN_SMILES": "CSc1cc(sc1c1cc2c([se]1)c1c([SiH2]2)ccs1)c1oc(c2c1C(=O)c1csc(c1C2=O)C)c1scc(c1)F\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D6-S_Se-Si-p1", "E_lumo": -2.868760371618917, "InChI": "InChI=1S/C28H15FO3S5SeSi/c1-10-19-12(9-35-10)22(30)20-21(23(19)31)24(13-5-11(29)8-36-13)32-25(20)14-6-15(33-2)26(37-14)16-7-18-28(38-16)27-17(39-18)3-4-34-27/h3-9H,39H2,1-2H3\n", "E_homo": -5.398902255550607, "fold": 2, "KS_gap": 2.53014188393169, "Unit": "Monomer", "dip": 1.7059595014339528}

data:
  {"Val10": [-2.868760371618917, -2.646797095818153, -2.0451805622054176, -1.5204089827254954, -0.978956823612636, -0.6351681725807803, -0.29510748143426274, -0.04353821763898759, 0.011211091042039304, 0.02889849195787801], "Occ10": [-7.416136724309, -7.389088606600779, -7.322121385594811, -7.292542608986324, -7.090362010825276, -7.010496592843757, -6.955828918320804, -6.609291917300486, -6.202781021482465, -5.398902255550607], "dipole": [0.7014011630649999, 0.8701621679571999, 1.2888568696483997]}


unique_id: 4dc940e19a25c88f32701f9ba5dde8e7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09450676322528936, "SMILES": "c1(c2c(c(o1)c1cc(cs1)SC)C(=O)c1c([se]c(c1C2=O)OC)C)c1cc(c(o1)c1ccc(c2cc(cn2C)OC)o1)F\t\n", "E_opt": 1.7124751087103505, "Energy": -138076.66667209726, "CAN_SMILES": "COc1cc(n(c1)C)c1ccc(o1)c1oc(cc1F)c1oc(c2c1C(=O)c1c(C2=O)c([se]c1OC)C)c1scc(c1)SC\t\n", "Name": "A12-SCH3_OCH3_CH3_F-O_S_Se_O-D1-H_OCH3-NCH3_O-p1", "E_lumo": -2.5672582144689273, "InChI": "InChI=1S/C31H22FNO7S2Se/c1-13-22-25(31(37-4)43-13)27(35)23-24(26(22)34)30(21-9-15(41-5)12-42-21)40-29(23)20-10-16(32)28(39-20)19-7-6-18(38-19)17-8-14(36-3)11-33(17)2/h6-12H,1-5H3\n", "E_homo": -4.955900891073909, "fold": 4, "KS_gap": 2.3886426766049813, "Unit": "Monomer", "dip": 2.245721885274855}

data:
  {"Val10": [-2.5672582144689273, -2.4160173309454946, -1.52772884556605, -1.0114200071397061, -0.762000442840356, -0.34387028518992885, 0.21159573772547968, 0.24128335987806435, 0.6583794848595654, 0.6809921466458146], "Occ10": [-7.624031713535165, -7.2636169056424205, -7.177792194121567, -7.168758013961477, -6.878085988449187, -6.529889092881382, -6.344280228809174, -6.012791124260332, -5.692295419665335, -4.955900891073909], "dipole": [-1.1379577305966, -1.3715990897101997, -1.3663948647751998]}


unique_id: 70f2bef8a3d6a67bbb5067500e8ec810
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09144309067071915, "SMILES": "c1(c2c(c(o1)c1cc(cs1)SC)C(=O)c1c([se]c(c1C2=O)OC)C)c1cc(c(o1)c1cc(c(c2c(ccs2)SC)o1)C)F\t\n", "E_opt": 1.831489547766978, "E_homo_TB": -5.027793372950287, "DeltaU": 0.2198679990768877, "KS_gap": 2.689546183262434, "Name": "A12-SCH3_OCH3_CH3_F-O_S_Se_O-D3-SCH3_CH3-S_O-p1", "InChI": "InChI=1S/C31H21FO6S4Se/c1-12-8-16(36-26(12)30-18(40-5)6-7-41-30)27-15(32)10-17(37-27)28-21-22(29(38-28)19-9-14(39-4)11-42-19)24(33)20-13(2)43-31(35-3)23(20)25(21)34/h6-11H,1-5H3\n", "D_homo": -0.12299546483014012, "E_homo": -5.273784302610567, "E_lumo_TB": -2.777983187841628, "E_gap": 2.2498101851086587, "Energy": -156194.51846797005, "CAN_SMILES": "CSc1csc(c1)c1oc(c2c1C(=O)c1c(C2=O)c([se]c1C)OC)c1cc(c(o1)c1oc(c(c1)C)c1sccc1SC)F\t\n", "E_lumo": -2.5842381193481327, "V_oc": 1.2277933729502866, "Unit": "Monomer", "fold": 2, "D_lumo": 0.09687253424674758, "dip": 3.159898149356561}

data:
  {"Val10": [-2.5842381193481327, -2.4313373412772132, -1.5632941270998981, -1.2259817859418416, -0.773265956654444, -0.6461343611486001, -0.0941241842582863, 0.17875159479406844, 0.23056207378446364, 0.3162779397612205], "Occ10": [-7.477199074547681, -7.286120721884573, -7.192268651486531, -7.185030422804048, -7.014333398273193, -6.540093362640521, -6.4410439175118235, -6.190862434403791, -5.862012834299313, -5.273784302610567], "dipole": [-0.6377982903832, -3.0171493425226, -0.6891875651857999]}


unique_id: 4ad19e2026849c138a370c911d3d3110
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.032768844642590556, "SMILES": "c1(c2c(c(o1)c1cc(cs1)SC)C(=O)c1c([se]c(c1C2=O)OC)C)c1cc(c(o1)c1sc2c(c(c3c(c2c2cc(c(cc2)OC)C)ccn3C)c2cc(c(c(c2)F)OC)F)c1SC)F\t\n", "E_opt": 1.9563217811228242, "E_homo_TB": -5.263443975921307, "DeltaU": 0.07134825415589097, "KS_gap": 2.6670967897923306, "Name": "A12-SCH3_OCH3_CH3_F-O_S_Se_O-D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p1", "InChI": "InChI=1S/C48H34F3NO7S4Se/c1-19-13-21(9-10-28(19)55-4)32-24-11-12-52(3)38(24)33(22-14-25(49)41(56-5)26(50)15-22)37-45(32)63-47(46(37)61-8)42-27(51)17-29(58-42)43-34-35(44(59-43)30-16-23(60-7)18-62-30)39(53)31-20(2)64-48(57-6)36(31)40(34)54/h9-18H,1-8H3\n", "D_homo": 0.007455919770676722, "E_homo": -5.2485321363799535, "E_lumo_TB": -2.7390436944407583, "E_gap": 2.5244002814805486, "Energy": -183014.58220034672, "CAN_SMILES": "CSc1csc(c1)c1oc(c2c1C(=O)c1c(C2=O)c([se]c1C)OC)c1cc(c(o1)c1sc2c(c1SC)c(c1cc(F)c(c(c1)F)OC)c1c(c2c2ccc(c(c2)C)OC)ccn1C)F\t\n", "E_lumo": -2.581435346587623, "V_oc": 1.463443975921307, "Unit": "Monomer", "fold": 0, "D_lumo": 0.07880417392656769, "dip": 3.9457489346382886}

data:
  {"Val10": [-2.581435346587623, -2.436534716007867, -1.6037846695041564, -1.2338730878889084, -0.7828171531489968, -0.7765041115913436, -0.6402022789952881, -0.5353295972573767, -0.321502525877899, -0.25997758207680466], "Occ10": [-6.950060104483638, -6.893977437887417, -6.7471992216719805, -6.540283842342691, -6.33821208972574, -6.1479500786433645, -6.05096869885252, -5.976273444215632, -5.552864277676477, -5.2485321363799535], "dipole": [0.7474985226955999, -3.857140222936, 0.3642113594828]}


unique_id: 4b73f41040fbfa5d652c40e4476a3385
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10031823298329606, "SMILES": "c1(c2c(c(o1)c1cc(cs1)SC)C(=O)c1c([se]c(c1C2=O)OC)C)c1cc(c(o1)c1oc2c3sccc3[nH]c2c1)F\t\n", "E_opt": 1.7168969589401968, "Energy": -144691.73143596234, "CAN_SMILES": "COc1[se]c(c2c1C(=O)c1c(oc(c1C2=O)c1scc(c1)SC)c1cc(c(o1)c1cc2c(o1)c1c([nH]2)ccs1)F)C\t\n", "Name": "A12-SCH3_OCH3_CH3_F-O_S_Se_O-D7---S_O-p1", "E_lumo": -2.617762546930153, "InChI": "InChI=1S/C29H16FNO6S3Se/c1-10-18-21(29(34-2)41-10)23(33)19-20(22(18)32)27(17-6-11(38-3)9-40-17)37-26(19)15-7-12(30)24(35-15)16-8-14-25(36-16)28-13(31-14)4-5-39-28/h4-9,31H,1-3H3\n", "E_homo": -5.125917630954156, "fold": 4, "KS_gap": 2.508155084024003, "Unit": "Monomer", "dip": 3.0154685764246887}

data:
  {"Val10": [-2.617762546930153, -2.4800185108748063, -1.5916211799512645, -1.118932193321981, -0.7938921872609143, -0.5282002141189925, -0.06821894476308868, 0.23390907426546081, 0.33459120255561964, 0.528526750751285], "Occ10": [-7.310393278218308, -7.270093215516221, -7.241820585436903, -7.214445931096389, -7.034932417493639, -6.559603926419992, -6.430785224980638, -6.365613955452278, -6.093853843226922, -5.125917630954156], "dipole": [-0.40540035341279995, -2.8005348856884, -1.0419719971763999]}


unique_id: 90d6abbc76ecf599cb3df6b931698970
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12559868398813834, "SMILES": "c1(c2c(c(o1)c1cc(cs1)SC)C(=O)c1c([se]c(c1C2=O)OC)C)c1cc(c(o1)c1[se]c2c3[se]ccc3[nH]c2c1)F\t\n", "E_opt": 1.6859113536775112, "Energy": -262509.538171054, "CAN_SMILES": "COc1[se]c(c2c1C(=O)c1c(oc(c1C2=O)c1scc(c1)SC)c1cc(c(o1)c1cc2c([se]1)c1c([nH]2)cc[se]1)F)C\t\n", "Name": "A12-SCH3_OCH3_CH3_F-O_S_Se_O-D7---Se_Se-p1", "E_lumo": -2.58951712823686, "InChI": "InChI=1S/C29H16FNO5S2Se3/c1-10-18-21(29(34-2)40-10)23(33)19-20(22(18)32)26(16-6-11(37-3)9-38-16)36-25(19)15-7-12(30)24(35-15)17-8-14-28(41-17)27-13(31-14)4-5-39-27/h4-9,31H,1-3H3\n", "E_homo": -5.105753993910099, "fold": 0, "KS_gap": 2.516236865673239, "Unit": "Monomer", "dip": 2.0648524643844097}

data:
  {"Val10": [-2.58951712823686, -2.3931869780710504, -1.6094174264112007, -1.1431231154976436, -0.7480410018098556, -0.7430068953953476, -0.39306847112198484, -0.06435492794762852, 0.07197411603445136, 0.2861821468182703], "Occ10": [-7.246637000763217, -7.164703517443846, -7.149056970479835, -6.992210541435382, -6.877351281026529, -6.508256040992011, -6.19608702052047, -5.977035363024314, -5.7780657084141405, -5.105753993910099], "dipole": [1.5800812302173999, -0.4052730119382, -1.2659829348706]}


unique_id: c60a2a52faf8c9ddcb40a2d8b9f77e9f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06286341758188965, "SMILES": "c1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)c1c(c(c(n1C)c1c(cc(c2cccs2)o1)C)C)SC\t\n", "E_opt": 1.9984967083437368, "Energy": -84062.39662255556, "CAN_SMILES": "CSc1c(c2c(C)cc(c3c2nsn3)c2occ(c2F)SC)n(c(c1C)c1oc(cc1C)c1cccs1)C\t\n", "Name": "A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D2-CH3_H-S_O-p1", "E_lumo": -2.6098440335970623, "InChI": "InChI=1S/C28H24FN3O2S4/c1-13-10-16(27-21(29)19(35-5)12-33-27)22-23(31-38-30-22)20(13)25-28(36-6)15(3)24(32(25)4)26-14(2)11-17(34-26)18-8-7-9-37-18/h7-12H,1-6H3\n", "E_homo": -5.170517092648093, "fold": 2, "KS_gap": 2.5606730590510307, "Unit": "Monomer", "dip": 3.3101644954248335}

data:
  {"Val10": [-2.6098440335970623, -1.4132777559475613, -0.9172686114953955, -0.19820773580149098, 0.0833212640066125, 0.10552575500249617, 0.174125659169926, 0.3474077653730966, 0.5744867817464412, 0.6398485309769714], "Occ10": [-7.5994326205691385, -7.4524095018794805, -7.183561007958732, -7.047368020906775, -6.746110766231005, -6.468010401061972, -6.243271563886723, -5.930939275099036, -5.816787510726815, -5.170517092648093], "dipole": [0.48168628446, -3.2515593256265998, 0.39054994823319994]}


unique_id: 81b5a490be01a4f1f71e6cacfd0718ad
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07151958186999914, "SMILES": "c1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)C1=NC[C@H](C(=C1SC)C)c1cc(c(c2c(ccs2)SC)o1)OC\t\n", "E_opt": 2.2395215600554366, "Energy": -98014.39767371523, "CAN_SMILES": "CSC1=C(C)[C@@H](CN=C1c1c(C)cc(c2c1nsn2)c1occ(c1F)SC)c1oc(c(c1)OC)c1sccc1SC\t\n", "Name": "A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D3-SCH3_OCH3-S_O-p1", "E_lumo": -2.552890602648062, "InChI": "InChI=1S/C29H26FN3O3S5/c1-13-9-15(26-22(30)20(38-5)12-35-26)23-24(33-41-32-23)21(13)25-28(39-6)14(2)16(11-31-25)17-10-18(34-3)27(36-17)29-19(37-4)7-8-40-29/h7-10,12,16H,11H2,1-6H3/t16-/m1/s1\n", "E_homo": -5.610443570504039, "fold": 2, "KS_gap": 3.057552967855977, "Unit": "Monomer", "dip": 2.591006873802193}

data:
  {"Val10": [-2.552890602648062, -1.7444403238641109, -1.2077229459194914, -0.8719888651508483, -0.16917318691349115, -0.07719870215112987, -0.060518122518192746, 0.11260071536883166, 0.2020989640029755, 0.37712259891170563], "Occ10": [-7.241630105734733, -7.212786036548903, -7.1433425794147185, -7.071912691100755, -6.923066409547465, -6.525372002801338, -6.2942112785243385, -6.182481327508286, -5.956599612120014, -5.610443570504039], "dipole": [0.9659254986023998, -2.163829037736, -1.0479257830067998]}


unique_id: 83dae084b1cba108016fdf3593a2e53f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05495135298619869, "SMILES": "c1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)c1c(c(c(n1C)c1oc2c(c(c3c(c2)c(cn3C)F)F)c1F)C)SC\t\n", "E_opt": 2.021171956323087, "Energy": -84911.79478822983, "CAN_SMILES": "CSc1c(C)c(n(c1c1c(C)cc(c2c1nsn2)c1occ(c1F)SC)C)c1oc2c(c1F)c(F)c1c(c2)c(F)cn1C\t\n", "Name": "A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D8-H_F_F_F-O_NCH3-p1", "E_lumo": -2.6770561570772493, "InChI": "InChI=1S/C30H22F4N4O2S3/c1-11-7-14(28-20(32)17(41-5)10-39-28)23-24(36-43-35-23)18(11)27-30(42-6)12(2)25(38(27)4)29-22(34)19-16(40-29)8-13-15(31)9-37(3)26(13)21(19)33/h7-10H,1-6H3\n", "E_homo": -5.29922694854335, "fold": 1, "KS_gap": 2.6221707914661003, "Unit": "Monomer", "dip": 3.1664846907122244}

data:
  {"Val10": [-2.6770561570772493, -1.491918661557983, -0.9635007563507955, -0.24193643314264915, 0.009959367284918412, 0.02122488109900645, 0.1426420855397331, 0.17929582251455578, 0.3513262049606055, 0.5496699976922182], "Occ10": [-7.66531138613413, -7.286229567428671, -7.240704918609905, -6.847010585609358, -6.763389996356478, -6.464091961474463, -6.090915013536291, -5.995647951064981, -5.779154163855115, -5.29922694854335], "dipole": [1.1387525345708, -2.6341496507824, -1.3383286512686]}


unique_id: 5c4b8f1f5972f35c8386383fce0d9c03
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0710624065376761, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1c(cc(c2cccn2C)o1)C)F)C\t\n", "E_opt": 2.2470836042266455, "Energy": -47919.76808280131, "CAN_SMILES": "COc1c(C)cn(c1c1cc(C)c(c2c1nn(n2)C)c1oc(c(c1C)F)c1oc(cc1C)c1cccn1C)C\t\n", "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D2-CH3_H-NCH3_O-p1", "E_lumo": -1.8557893154758216, "InChI": "InChI=1S/C30H30FN5O3/c1-15-12-19(26-27(37-8)17(3)14-35(26)6)24-25(33-36(7)32-24)22(15)29-18(4)23(31)30(39-29)28-16(2)13-21(38-28)20-10-9-11-34(20)5/h9-14H,1-8H3\n", "E_homo": -4.770264815615675, "fold": 2, "KS_gap": 2.914475500139853, "Unit": "Monomer", "dip": 4.015737337043224}

data:
  {"Val10": [-1.8557893154758216, -0.9291055644159952, -0.10794756835866486, 0.17839784677575166, 0.3630543123371078, 0.7406395048112276, 0.8673901409127303, 0.9984945987781315, 1.109898013161891, 1.2077501573055158], "Occ10": [-7.5369552782571905, -7.5265605287958826, -7.34342790085189, -6.966686261344526, -6.738028984581768, -6.552501754667632, -6.119813505494168, -6.007702595073776, -5.404589435229701, -4.770264815615675], "dipole": [-3.2295775436947998, 2.1750643175797997, 0.9823799996825999]}


unique_id: 4ba90a7bc953fd5b6587fb5374a31b63
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07693074839143917, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1c(cc(c2cccs2)o1)C)F)C\t\n", "E_opt": 2.185691996222886, "E_homo_TB": -4.573145535255158, "DeltaU": 0.26811378649809114, "KS_gap": 3.0150487828859154, "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D2-CH3_H-S_O-p1", "InChI": "InChI=1S/C29H27FN4O3S/c1-14-11-18(25-26(35-7)16(3)13-33(25)5)23-24(32-34(6)31-23)21(14)28-17(4)22(30)29(37-28)27-15(2)12-19(36-27)20-9-8-10-38-20/h8-13H,1-7H3\n", "D_homo": -0.1731188378870252, "E_homo": -4.919383211029208, "E_lumo_TB": -2.0943243253654247, "E_gap": 2.478821209889733, "Energy": -56178.818074997354, "CAN_SMILES": "COc1c(C)cn(c1c1cc(C)c(c2c1nn(n2)C)c1oc(c(c1C)F)c1oc(cc1C)c1cccs1)C\t\n", "E_lumo": -1.9043344281432928, "V_oc": 0.7731455352551577, "Unit": "Monomer", "fold": 4, "D_lumo": 0.09499494861106594, "dip": 3.016173277529325}

data:
  {"Val10": [-1.9043344281432928, -1.3709640506796705, -0.39004800727328004, 0.12430161135930957, 0.21311957534284426, 0.7362040488892557, 0.7674971428172781, 0.8234709638694016, 0.8684513849676806, 1.006902917059661], "Occ10": [-7.671352313831539, -7.543948604465453, -7.352979097346443, -6.99487725726577, -6.942658607485009, -6.866847686021123, -6.371790940079809, -6.024083849460444, -5.465951110714648, -4.919383211029208], "dipole": [-2.9333500102994, 0.1522968451772, 0.6852478588857999]}


unique_id: fa5383b472b4b931c53041bb8028f302
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06901333964371088, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1cc(c(c2c(ccs2)SC)o1)C)F)C\t\n", "E_opt": 2.2875469352438813, "Energy": -68084.63641486366, "CAN_SMILES": "CSc1ccsc1c1oc(cc1C)c1oc(c(c1F)C)c1c(C)cc(c2c1nn(n2)C)c1n(C)cc(c1OC)C\t\n", "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D3-SCH3_CH3-S_O-p1", "E_lumo": -1.883027912886213, "InChI": "InChI=1S/C30H29FN4O3S2/c1-14-11-18(25-26(36-7)16(3)13-34(25)5)23-24(33-35(6)32-23)21(14)28-17(4)22(31)29(38-28)19-12-15(2)27(37-19)30-20(39-8)9-10-40-30/h9-13H,1-8H3\n", "E_homo": -5.014677484886542, "fold": 1, "KS_gap": 3.1316495720003292, "Unit": "Monomer", "dip": 2.24858015391882}

data:
  {"Val10": [-1.883027912886213, -1.2234239156555513, -0.5678472035564956, 0.06084465915048516, 0.19839821550366157, 0.3321966005854753, 0.4816959554033489, 0.7516056933790476, 0.8372943479697801, 0.9216224332592943], "Occ10": [-7.497934150698248, -7.333196419706729, -7.270474174920562, -6.978305523176931, -6.881922793878623, -6.47777928864472, -6.104711186250644, -6.008546148040531, -5.487366471515825, -5.014677484886542], "dipole": [-1.9230555393464, -0.19441281387339998, 1.1489881457128]}


unique_id: 4dd5eb2fd7e70f90911fb901f8ca4cf0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06759032541976058, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1cc(c(c2c(ccn2C)F)s1)SC)F)C\t\n", "E_opt": 2.30314178057597, "Energy": -70245.1699989619, "CAN_SMILES": "CSc1cc(sc1c1c(F)ccn1C)c1oc(c(c1F)C)c1c(C)cc(c2c1nn(n2)C)c1n(C)cc(c1OC)C\t\n", "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D3-F_SCH3-NCH3_S-p1", "E_lumo": -1.9792473738683758, "InChI": "InChI=1S/C30H29F2N5O2S2/c1-14-11-17(25-27(38-7)15(2)13-36(25)5)23-24(34-37(6)33-23)21(14)28-16(3)22(32)29(39-28)19-12-20(40-8)30(41-19)26-18(31)9-10-35(26)4/h9-13H,1-8H3\n", "E_homo": -5.205864683093746, "fold": 1, "KS_gap": 3.2266173092253703, "Unit": "Monomer", "dip": 4.921018662890646}

data:
  {"Val10": [-1.9792473738683758, -1.3318340775766304, -0.2659096642301167, 0.062123594293630416, 0.16277851119776485, 0.29483536757401907, 0.476362523742573, 0.7049381663472578, 0.8203144430905749, 0.90115947096897], "Occ10": [-7.468192105773614, -7.028837067024181, -7.01686405717346, -6.770464956722814, -6.581345823853462, -6.211706356098457, -6.05763548842849, -5.974776817984291, -5.619668230366299, -5.205864683093746], "dipole": [-3.8121698734818, 3.0927258722612, 0.344720488631]}


unique_id: 58c309e69af723246e51e04c33a45a87
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07494419627615732, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1cc(c(c2cccs2)s1)SC)F)C\t\n", "E_opt": 2.2179021138581447, "E_homo_TB": -4.70792353023385, "DeltaU": 0.3475438223032179, "KS_gap": 3.1231051967886767, "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D3-H_SCH3-S_S-p1", "InChI": "InChI=1S/C29H27FN4O2S3/c1-14-11-17(25-26(35-6)15(2)13-33(25)4)23-24(32-34(5)31-23)21(14)27-16(3)22(30)28(36-27)19-12-20(37-7)29(39-19)18-9-8-10-38-18/h8-13H,1-7H3\n", "D_homo": -0.21793599066915714, "E_homo": -5.143795511572164, "E_lumo_TB": -2.279905978051609, "E_gap": 2.428017552182241, "Energy": -75802.92047012187, "CAN_SMILES": "CSc1cc(sc1c1cccs1)c1oc(c(c1F)C)c1c(C)cc(c2c1nn(n2)C)c1n(C)cc(c1OC)C\t\n", "E_lumo": -2.0206903147834874, "V_oc": 0.9079235302338498, "Unit": "Monomer", "fold": 1, "D_lumo": 0.12960783163406076, "dip": 4.35976079963483}

data:
  {"Val10": [-2.0206903147834874, -1.5727092666643292, -0.6322837656621972, -0.16060160031581547, 0.05953851262131552, 0.1722208621482203, 0.28808694383997596, 0.7054279712956963, 0.8052393352330754, 0.8908463556657349], "Occ10": [-7.47651878989707, -7.096430149908709, -7.03724538530571, -7.028102359601523, -6.917923457588859, -6.495493900946583, -6.219352755571304, -6.054805504281956, -5.574089158775483, -5.143795511572164], "dipole": [-3.5290196232563997, 0.2638540771172, 2.5463534229741995]}


unique_id: 9e64ae61282c029ab0391df7d3baace9
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06403577175217182, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1c(c2c(c(cn2C)C)s1)SC)F)C\t\n", "E_opt": 2.2429882906290004, "Energy": -66506.66599542211, "CAN_SMILES": "COc1c(C)cn(c1c1cc(C)c(c2c1nn(n2)C)c1oc(c(c1C)F)c1sc2c(c1SC)n(cc2C)C)C\t\n", "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D5-SCH3_CH3-NCH3_S-p1", "E_lumo": -1.847598688282487, "InChI": "InChI=1S/C29H30FN5O2S2/c1-13-10-17(22-24(36-8)14(2)11-33(22)5)20-21(32-35(7)31-20)18(13)25-16(4)19(30)26(37-25)29-28(38-9)23-27(39-29)15(3)12-34(23)6/h10-12H,1-9H3\n", "E_homo": -4.9124987303650425, "fold": 1, "KS_gap": 3.0649000420825554, "Unit": "Monomer", "dip": 4.332817384067613}

data:
  {"Val10": [-1.847598688282487, -1.161844549082408, -0.002911618304607295, 0.25426319101168754, 0.40272851316063524, 0.7591432473077974, 0.8328588920478082, 0.8615396929174913, 0.9387656064546456, 0.9707661964193014], "Occ10": [-7.460219169668475, -7.321713214804444, -6.970713546476132, -6.882766346845378, -6.435465583376828, -6.221475243681205, -5.9884641451545475, -5.778555513362579, -5.4368621390545995, -4.9124987303650425], "dipole": [-1.1184683847924, -1.3119539697249998, 3.9750612243361996]}


unique_id: 7c7926d0f1b255bd4953effde62ccd3b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.059648894527437504, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1sc2c(c(c3c(c2OC)c(cn3C)C)OC)c1C)F)C\t\n", "E_opt": 2.357665234754677, "E_homo_TB": -4.8138846674127365, "DeltaU": 0.1730099923429269, "KS_gap": 3.089716826136779, "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D8-OCH3_CH3_OCH3_CH3-S_NCH3-p1", "InChI": "InChI=1S/C35H36FN5O4S/c1-15-12-20(27-29(42-9)17(3)14-39(27)6)25-26(38-41(8)37-25)21(15)30-19(5)24(36)33(45-30)34-18(4)23-31(43-10)28-22(16(2)13-40(28)7)32(44-11)35(23)46-34/h12-14H,1-11H3\n", "D_homo": -0.0445450389218891, "E_homo": -4.902974745256515, "E_lumo_TB": -2.0701878259618116, "E_gap": 2.7436968414509253, "Energy": -66087.79014783363, "CAN_SMILES": "COc1c(C)cn(c1c1cc(C)c(c2c1nn(n2)C)c1oc(c(c1C)F)c1sc2c(c1C)c(OC)c1c(c2OC)c(C)cn1C)C\t\n", "E_lumo": -1.8132579191197356, "V_oc": 1.0138846674127364, "Unit": "Monomer", "fold": 1, "D_lumo": 0.12846495342103803, "dip": 5.029415575405592}

data:
  {"Val10": [-1.8132579191197356, -1.0774892524068698, -0.1755406512431931, 0.1641662918850076, 0.24520179946557322, 0.492145127636706, 0.7052102802075015, 0.8261648910858138, 0.8651315958727078, 0.9439085584132508], "Occ10": [-7.364407879476678, -7.270800711552855, -6.976291880611128, -6.868888539972951, -6.539821248780277, -6.2084682011615575, -5.959701710126791, -5.656866195061609, -5.235116923069941, -4.902974745256515], "dipole": [0.41806256946099996, 1.547259918294, 4.7672037362996]}


unique_id: ed510a1eda7a3a0268515d0df99c4492
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0790158456904245, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1[se]c2c3sccc3[SiH2]c2c1)F)C\t\n", "E_opt": 1.9239973756921245, "Energy": -126289.43275247353, "CAN_SMILES": "COc1c(C)cn(c1c1cc(C)c(c2c1nn(n2)C)c1oc(c(c1C)F)c1cc2c([se]1)c1c([SiH2]2)ccs1)C\t\n", "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D6-S_Se-Si-p1", "E_lumo": -2.0818887219522892, "InChI": "InChI=1S/C28H25FN4O2SSeSi/c1-12-9-15(23-24(34-6)13(2)11-32(23)4)21-22(31-33(5)30-21)19(12)25-14(3)20(29)26(35-25)16-10-18-28(37-16)27-17(38-18)7-8-36-27/h7-11H,38H2,1-6H3\n", "E_homo": -5.0293988447257245, "fold": 2, "KS_gap": 2.9475101227734353, "Unit": "Monomer", "dip": 3.668277568090408}

data:
  {"Val10": [-2.0818887219522892, -1.693473397840471, -0.5798746361792659, -0.506077357281182, 0.02122488109900645, 0.15869680329410976, 0.23886154652189565, 0.28264466663510257, 0.7209384613295857, 0.8188178168592347], "Occ10": [-7.558261793514269, -7.458477640962915, -7.108131045899186, -7.035531067986175, -6.943230046591522, -6.769403712667863, -6.402186058269028, -6.043648836011965, -5.513135654080902, -5.0293988447257245], "dipole": [-3.4618089963021994, 0.7342354378929999, 0.965938461507]}


unique_id: 20dc3c4c4a4b5c9bd189596da079521c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07308324920455735, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1sc2c3[se]ccc3[GeH2]c2c1)F)C\t\n", "E_opt": 1.9755820001591928, "Energy": -174930.41062133448, "CAN_SMILES": "COc1c(C)cn(c1c1cc(C)c(c2c1nn(n2)C)c1oc(c(c1C)F)c1cc2c(s1)c1c([GeH2]2)cc[se]1)C\t\n", "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D6-Se_S-Ge-p1", "E_lumo": -2.043711147360102, "InChI": "InChI=1S/C28H25FGeN4O2SSe/c1-12-9-15(23-24(35-6)13(2)11-33(23)4)21-22(32-34(5)31-21)19(12)25-14(3)20(29)26(36-25)18-10-17-27(37-18)28-16(30-17)7-8-38-28/h7-11H,30H2,1-6H3\n", "E_homo": -5.017834005665368, "fold": 1, "KS_gap": 2.9741228583052663, "Unit": "Monomer", "dip": 3.5428815133050953}

data:
  {"Val10": [-2.043711147360102, -1.6664524915182743, -0.5793304084587786, -0.5041453488734519, 0.02478957266819856, 0.1653908042561041, 0.3109717194864689, 0.3207133956831923, 0.728367169714238, 0.8328044692757595], "Occ10": [-7.556656321738832, -7.441334467767564, -7.098090044456196, -7.029979945237204, -6.928998491700777, -6.726681836609607, -6.40058058649359, -6.041471925130015, -5.50584300262637, -5.017834005665368], "dipole": [-3.411668735484, 0.397423591941, 0.8686658420869999]}


unique_id: 7a3b2341cc8a452fc9b4836487066068
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07378385777085758, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cs1)F)SC)F)c1c(c(c(o1)c1ccc(c2cc(co2)SC)s1)OC)OC\t\n", "E_opt": 2.0260101407620823, "Energy": -89787.47657044782, "CAN_SMILES": "CSc1coc(c1)c1ccc(s1)c1oc(c(c1OC)OC)c1c(F)cc(c2c1nn(n2)C)c1scc(c1SC)F\t\n", "Name": "A2-F_SCH3_H_F_OCH3_OCH3-NCH3_S_O-D1-H_SCH3-O_S-p1", "E_lumo": -2.338709783250267, "InChI": "InChI=1S/C27H21F2N3O4S4/c1-32-30-20-13(26-27(38-5)15(29)11-39-26)9-14(28)19(21(20)31-32)23-25(34-3)24(33-2)22(36-23)18-7-6-17(40-18)16-8-12(37-4)10-35-16/h6-11H,1-5H3\n", "E_homo": -5.140911104653582, "fold": 3, "KS_gap": 2.802201321403315, "Unit": "Monomer", "dip": 1.983760322394}

data:
  {"Val10": [-2.338709783250267, -1.6283565510841602, -0.9720995543344954, -0.35595214058474794, 0.045960030995156276, 0.07591976700798461, 0.22160952778244683, 0.32231886745863, 0.3744014603092689, 0.6216985364987184], "Occ10": [-7.47159352902666, -7.404980056039009, -7.158009516481853, -7.130117845806876, -7.02521795268294, -6.754328604810364, -6.426594671532885, -6.336633829336327, -6.0237573128281525, -5.140911104653582], "dipole": [-0.9950587370798, 1.7129736239067999, 0.1043287604906]}


unique_id: 2b8bc9d6d5a37f7e24659082bf7adbd8
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06897391628837575, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cs1)F)SC)F)c1c(c(c(o1)c1ccc(c2cc(cn2C)SC)s1)OC)OC\t\n", "E_opt": 2.108874253477552, "E_homo_TB": -5.1022165137269315, "DeltaU": 0.04225928249584188, "KS_gap": 2.8286235772329746, "Name": "A2-F_SCH3_H_F_OCH3_OCH3-NCH3_S_O-D1-H_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C28H24F2N4O3S4/c1-33-11-13(38-5)9-17(33)18-7-8-19(41-18)23-25(35-3)26(36-4)24(37-23)20-15(29)10-14(21-22(20)32-34(2)31-21)27-28(39-6)16(30)12-40-27/h7-12H,1-6H3\n", "D_homo": -0.02299362119059012, "E_homo": -5.148203756108112, "E_lumo_TB": -2.3581115014856406, "E_gap": 2.744105012241291, "Energy": -90316.9351533444, "CAN_SMILES": "CSc1cn(c(c1)c1ccc(s1)c1oc(c(c1OC)OC)c1c(F)cc(c2c1nn(n2)C)c1scc(c1SC)F)C\t\n", "E_lumo": -2.319580178875137, "V_oc": 1.3022165137269315, "Unit": "Monomer", "fold": 3, "D_lumo": 0.019265661305251758, "dip": 3.1987657465095705}

data:
  {"Val10": [-2.319580178875137, -1.3903113461429955, -0.9737594488819817, -0.16949972354578358, 0.07409660414435201, 0.21570465701515915, 0.27516153547840155, 0.3337748609748886, 0.5139142364561997, 0.5950858009668872], "Occ10": [-7.4035650639657415, -7.158363264500169, -7.064864942120443, -6.989543825604994, -6.734872463802941, -6.597210061905668, -6.3035175725446715, -6.02043752373318, -5.912925337550904, -5.148203756108112], "dipole": [-1.6188680200028, 2.4765647030522, -1.215728549657]}


unique_id: 6d4f8a4b4f37476165d73277a8c22391
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07295524600684343, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cs1)F)SC)F)c1c(c(c(o1)c1cc2c(c3c(c(co3)F)o2)s1)OC)OC\t\n", "E_opt": 2.060516899364302, "E_homo_TB": -4.7883603873218785, "DeltaU": 0.39100040578413386, "KS_gap": 2.8309093336590223, "Name": "A2-F_SCH3_H_F_OCH3_OCH3-NCH3_S_O-D4-H_F-O_O_S-p1", "InChI": "InChI=1S/C26H16F3N3O5S3/c1-32-30-16-9(24-25(38-4)12(29)8-39-24)5-10(27)15(17(16)31-32)20-22(34-3)21(33-2)19(37-20)14-6-13-26(40-14)23-18(36-13)11(28)7-35-23/h5-8H,1-4H3\n", "D_homo": -0.2183985842315721, "E_homo": -5.225157555785023, "E_lumo_TB": -2.739451865231124, "E_gap": 2.0489085220907546, "Energy": -82596.23971485427, "CAN_SMILES": "COc1c(OC)c(oc1c1c(F)cc(c2c1nn(n2)C)c1scc(c1SC)F)c1cc2c(s1)c1c(o2)c(co1)F\t\n", "E_lumo": -2.3942482221260004, "V_oc": 0.9883603873218785, "Unit": "Monomer", "fold": 4, "D_lumo": 0.17260182155256176, "dip": 4.048817429070156}

data:
  {"Val10": [-2.3942482221260004, -1.6029683279234257, -1.0099505922943903, -0.19045249078454635, 0.03453124886492203, 0.17230249630629338, 0.22580008123019937, 0.2783452676432525, 0.3150262160040996, 0.46686575002006875], "Occ10": [-7.742510088285261, -7.52275093475247, -7.4502870137695805, -7.222282810271407, -7.174907787202984, -6.914467611563765, -6.816887581280385, -6.44787397540394, -6.086125809596002, -5.225157555785023], "dipole": [-2.7092628202251996, 2.8890717782809996, 0.8402867396478]}


unique_id: cb36838eb71a2cc25a6979b38f7de2ed
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07586608850121371, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cs1)F)SC)F)c1c(c(c(o1)c1cc2c(c3c(c(co3)F)s2)s1)OC)OC\t\n", "E_opt": 2.090525615873048, "E_homo_TB": -4.818211277790611, "DeltaU": 0.3962794146728599, "KS_gap": 2.8705835344825497, "Name": "A2-F_SCH3_H_F_OCH3_OCH3-NCH3_S_O-D4-H_F-O_S_S-p1", "InChI": "InChI=1S/C26H16F3N3O4S4/c1-32-30-16-9(23-25(37-4)12(29)8-38-23)5-10(27)15(17(16)31-32)19-21(34-3)20(33-2)18(36-19)13-6-14-26(39-13)22-24(40-14)11(28)7-35-22/h5-8H,1-4H3\n", "D_homo": -0.22286125153956782, "E_homo": -5.263933780869746, "E_lumo_TB": -2.740186572653781, "E_gap": 2.07802470513683, "Energy": -91385.3841656155, "CAN_SMILES": "COc1c(OC)c(oc1c1c(F)cc(c2c1nn(n2)C)c1scc(c1SC)F)c1cc2c(s1)c1c(s2)c(co1)F\t\n", "E_lumo": -2.3933502463871967, "V_oc": 1.0182112777906107, "Unit": "Monomer", "fold": 0, "D_lumo": 0.17341816313329206, "dip": 4.380370894311593}

data:
  {"Val10": [-2.3933502463871967, -1.6379621703507619, -1.009052616555586, -0.2804677557531532, -0.02704811770822104, 0.0347217285670926, 0.1525198186665784, 0.22024895848122847, 0.3056110764396685, 0.39198001568101015], "Occ10": [-7.711652376533627, -7.521907381785715, -7.449280192486679, -7.218173890981729, -7.165438224866504, -6.829377607465569, -6.489180859388929, -6.436009811097316, -6.09439807094741, -5.263933780869746], "dipole": [-2.8102031791232, 3.2738031615709997, 0.7567166729138]}


unique_id: 25a6b252427a787e6e63996152732574
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05752183717562153, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cs1)F)SC)F)c1c(c(c(o1)c1c(c2c(c3c(c(co3)F)o2)s1)SC)OC)OC\t\n", "E_opt": 2.3395043557247845, "Energy": -94501.91433234302, "CAN_SMILES": "COc1c(OC)c(oc1c1c(F)cc(c2c1nn(n2)C)c1scc(c1SC)F)c1sc2c(c1SC)oc1c2occ1F\t\n", "Name": "A2-F_SCH3_H_F_OCH3_OCH3-NCH3_S_O-D4-SCH3_F-O_O_S-p1", "E_lumo": -2.217755172371955, "InChI": "InChI=1S/C27H18F3N3O5S4/c1-33-31-14-9(23-24(39-4)12(30)8-41-23)6-10(28)13(15(14)32-33)17-18(34-2)19(35-3)21(38-17)27-26(40-5)22-25(42-27)20-16(37-22)11(29)7-36-20/h6-8H,1-5H3\n", "E_homo": -5.53748984457271, "fold": 4, "KS_gap": 3.3197346722007555, "Unit": "Monomer", "dip": 4.891676069311708}

data:
  {"Val10": [-2.217755172371955, -1.6047914907870582, -0.9267653852178995, -0.44746403178469496, -0.15662873795625784, 0.0412796725989651, 0.12928129500176877, 0.23241244803412062, 0.2708893478725759, 0.3750545335738537], "Occ10": [-7.446749533586413, -7.370829766578428, -7.336488997415676, -7.094525352887003, -6.6707624383295325, -6.533617052766722, -6.394485236024132, -6.294701083472777, -5.962395637343204, -5.53748984457271], "dipole": [1.0428921092283998, 3.4190835169151996, 3.339272184166]}


unique_id: 1d8f10525c34509b61ca91cd00b715b7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06813697875303566, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cs1)F)SC)F)c1c(c(c(o1)c1cc2c(c3c(c(co3)C)o2)n1C)OC)OC\t\n", "E_opt": 1.9732282152835978, "Energy": -72706.11012817462, "CAN_SMILES": "COc1c(OC)c(oc1c1c(F)cc(c2c1nn(n2)C)c1scc(c1SC)F)c1cc2c(n1C)c1c(o2)c(co1)C\t\n", "Name": "A2-F_SCH3_H_F_OCH3_OCH3-NCH3_S_O-D4-H_CH3-O_O_NCH3-p1", "E_lumo": -2.2482047133332217, "InChI": "InChI=1S/C28H22F2N4O5S2/c1-11-9-37-24-20-16(38-21(11)24)8-15(33(20)2)22-25(35-4)26(36-5)23(39-22)17-13(29)7-12(18-19(17)32-34(3)31-18)27-28(40-6)14(30)10-41-27/h7-10H,1-6H3\n", "E_homo": -4.73627779447124, "fold": 0, "KS_gap": 2.4880730811380185, "Unit": "Monomer", "dip": 2.116285437382778}

data:
  {"Val10": [-2.2482047133332217, -0.9601265444837739, -0.9238537669132924, 0.058422845794316475, 0.12228796879350638, 0.2644674607708252, 0.3748912652577075, 0.53927524823091, 0.7864906902622865, 0.9716369607720813], "Occ10": [-7.445361752899171, -7.4183952693490225, -7.3536865933830775, -7.110607282027404, -6.965325692043308, -6.667088901216243, -6.361559458934647, -6.304633239371671, -5.879700235215152, -4.73627779447124], "dipole": [-0.49763167381639994, 1.5709075605541998, 1.3278841086053998]}


unique_id: 45c782ff1ef9d9b399328cd76e18799f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.032956126123640114, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)SC)c1cc(c(o1)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)c(cs3)OC)c2ccc(cc2)C)c1C)F\t\n", "E_opt": 1.8240608393971343, "Energy": -225808.68832765584, "CAN_SMILES": "COc1cc2c(cc1SC)C(=O)c1c(C2=O)c([se]c1c1cc(c(o1)c1oc2c(c1C)c(c1ccc(cc1)C)c1c(c2c2cc(C)c(c(c2)F)F)c(OC)cs1)F)c1[se]cc(c1)F\t\n", "Name": "A13-F_OCH3_SCH3_F-Se_Se_O-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p1", "E_lumo": -2.883291251755929, "InChI": "InChI=1S/C48H30F4O6S2Se2/c1-19-7-9-22(10-8-19)36-34-21(3)43(58-45(34)35(37-31(56-5)17-60-46(36)37)23-11-20(2)40(52)27(50)12-23)44-28(51)16-30(57-44)47-38-39(48(62-47)33-13-24(49)18-61-33)41(53)25-14-29(55-4)32(59-6)15-26(25)42(38)54/h7-18H,1-6H3\n", "E_homo": -5.435392724209284, "fold": 3, "KS_gap": 2.552101472453355, "Unit": "Monomer", "dip": 3.797829303205598}

data:
  {"Val10": [-2.883291251755929, -2.7631801938443714, -1.5838387235482954, -1.259261311049643, -0.8214028985315497, -0.7039313450643562, -0.6123650310923604, -0.5689628703834947, -0.4625663510282188, -0.3873812914428921], "Occ10": [-7.0105782270018295, -6.998305891904841, -6.978740905353321, -6.800615172437813, -6.745838652370761, -6.660258843324127, -6.386294608830798, -6.089309541760853, -5.808596883533481, -5.435392724209284], "dipole": [1.6768805765322, 0.6110898775897999, -3.3523347252091997]}


unique_id: 5c968cf66d6d41aeac304652b7efb9ef
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07539117349811533, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cs1)F)SC)F)c1c(c(c(o1)c1[se]c2c3occc3[SiH2]c2c1)OC)OC\t\n", "E_opt": 1.8797598254459444, "Energy": -140273.7593274795, "CAN_SMILES": "COc1c(OC)c(oc1c1c(F)cc(c2c1nn(n2)C)c1scc(c1SC)F)c1cc2c([se]1)c1c([SiH2]2)cco1\t\n", "Name": "A2-F_SCH3_H_F_OCH3_OCH3-NCH3_S_O-D6-O_Se-Si-p1", "E_lumo": -2.3399887183934123, "InChI": "InChI=1S/C26H19F2N3O4S2SeSi/c1-31-29-17-10(24-25(36-4)12(28)9-37-24)7-11(27)16(18(17)30-31)21-23(33-3)22(32-2)19(35-21)13-8-15-26(38-13)20-14(39-15)5-6-34-20/h5-9H,39H2,1-4H3\n", "E_homo": -5.042569155561519, "fold": 3, "KS_gap": 2.7025804371681064, "Unit": "Monomer", "dip": 2.953370074867245}

data:
  {"Val10": [-2.3399887183934123, -1.728059069477442, -0.9584938613223117, -0.47560060493389067, -0.15404365628394298, 0.08642336201339036, 0.2117590060416259, 0.27320231568464715, 0.3531765792102624, 0.4395455184516041], "Occ10": [-7.66425014207918, -7.4678111463692725, -7.392381184309727, -7.149900523446591, -7.058660746106887, -6.7929415615789415, -6.6975384421775095, -6.361532247548623, -5.981280339244115, -5.042569155561519], "dipole": [-0.43147460057919995, 2.542123449281, 1.4400808438389998]}


unique_id: 77f8e001963df68049d63ffffe9d8843
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.039584246968476566, "SMILES": "c1(c(cc(c2nonc12)c1c(c(cn1C)F)SC)F)c1c(c(c(s1)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(cs3)SC)c1cc(c(s1)C)F)C)SC)C\t\n", "E_opt": 2.080906390940072, "Energy": -145914.14095740626, "CAN_SMILES": "CSc1ccc(s1)c1c2c(SC)csc2c(c2c1n(C)c(c2C)c1sc(c(c1SC)C)c1c(F)cc(c2c1non2)c1n(C)cc(c1SC)F)c1cc(c(s1)C)F\t\n", "Name": "A2-F_SCH3_H_F_SCH3_CH3-O_NCH3_S-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p1", "E_lumo": -3.096247558782627, "InChI": "InChI=1S/C41H33F3N4OS8/c1-16-27-30(24-13-20(42)18(3)55-24)40-31(25(50-6)15-54-40)29(23-10-11-26(51-7)56-23)36(27)48(5)34(16)41-38(52-8)17(2)37(57-41)28-21(43)12-19(32-33(28)46-49-45-32)35-39(53-9)22(44)14-47(35)4/h10-15H,1-9H3\n", "E_homo": -5.3115264950263645, "fold": 0, "KS_gap": 2.2152789362437377, "Unit": "Monomer", "dip": 6.295973521599423}

data:
  {"Val10": [-3.096247558782627, -1.5343684237559958, -1.327072085022366, -0.8487775528720631, -0.7640685081782078, -0.6593318833704184, -0.4757094504779882, -0.2950802700482384, 0.03747007855555369, 0.06895365218574659], "Occ10": [-6.841241771772193, -6.645210946852652, -6.517861660258612, -6.389532763767696, -6.329259543723723, -6.160086356810232, -6.104792820408718, -6.082016890306322, -5.5855995750637915, -5.3115264950263645], "dipole": [-3.4468752218538, 0.5840866222604, 5.2361413853474]}


unique_id: 2b982617373bd11516c2571f6a9c0243
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05769802523837517, "SMILES": "c1(c(cc(c2nonc12)c1c(c(cn1C)F)SC)F)c1c(c(c(s1)c1sc2c(c(c3c(c2OC)c(cn3C)C)OC)c1C)SC)C\t\n", "E_opt": 1.983173976870603, "Energy": -95600.92437334509, "CAN_SMILES": "CSc1c(C)c(sc1c1sc2c(c1C)c(OC)c1c(c2OC)c(C)cn1C)c1c(F)cc(c2c1non2)c1n(C)cc(c1SC)F\t\n", "Name": "A2-F_SCH3_H_F_SCH3_CH3-O_NCH3_S-D8-OCH3_CH3_OCH3_CH3-S_NCH3-p1", "E_lumo": -2.968299621696052, "InChI": "InChI=1S/C33H30F2N4O3S4/c1-13-11-38(4)25-19(13)27(41-7)32-20(26(25)40-6)14(2)30(46-32)33-29(43-8)15(3)28(45-33)21-17(34)10-16(22-23(21)37-42-36-22)24-31(44-9)18(35)12-39(24)5/h10-12H,1-9H3\n", "E_homo": -4.996799604268532, "fold": 2, "KS_gap": 2.0284999825724803, "Unit": "Monomer", "dip": 4.679751123439273}

data:
  {"Val10": [-2.968299621696052, -1.4132505445615373, -0.8737576052424322, -0.6493180933134513, -0.3037607021900115, 0.06726654625223583, 0.16729560127780982, 0.3187541758894379, 0.40003458594422286, 0.4906212900193414], "Occ10": [-7.419157188157704, -7.210309800420686, -7.077463813849725, -6.734464293012576, -6.459765351096588, -6.334919512016792, -6.22748895999259, -6.110343943157689, -5.770174406467073, -4.996799604268532], "dipole": [1.3392548635109998, 4.4836920497929995, -0.0545214683984]}


unique_id: 4477e4b7384aff5d4bad8085c574b92a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10154198900631747, "SMILES": "c12c(c(cc3c1[NH](C=C([N]3)SC)Cc1cc(c3ccco3)sc21)OC)F\t\n", "E_opt": 2.024761138134636, "Energy": -51416.28308352179, "CAN_SMILES": "CSC1=C[NH]2Cc3cc(sc3c3c2c([N]1)cc(c3F)OC)c1ccco1\t\n", "Name": "A9-SCH3_H_OCH3_F---D1-CH3_H-O_S-p1", "E_lumo": -2.197237787309582, "InChI": "InChI=1S/C19H15FN2O2S2/c1-23-13-7-11-18-16(17(13)20)19-10(8-22(18)9-15(21-11)25-2)6-14(26-19)12-4-3-5-24-12/h3-7,9,22H,8H2,1-2H3\n", "E_homo": -4.850130233597193, "fold": 0, "KS_gap": 2.6528924462876113, "Unit": "Monomer", "dip": 6.488254406634545}

data:
  {"Val10": [-2.197237787309582, -0.8859210947953244, -0.5005262345322111, -0.20125541103622013, 0.24593650688823113, 0.40857896115587417, 0.756966336425848, 0.8912817378421246, 0.9879637923867015, 1.157381881774412], "Occ10": [-8.39811401177034, -8.2418390218324, -8.011875598540472, -7.576248519676377, -7.327563662799684, -6.920018734312736, -6.77062822503896, -5.920680582567849, -5.7138196260106096, -4.850130233597193], "dipole": [6.4566064786754, -0.04650276811759999, -0.6383694207094]}


unique_id: 80dfd28c6e24a43c478ec447fdccb3d5
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09115689942522887, "SMILES": "c1(c(cc(c2nonc12)c1c(c(cn1C)F)SC)F)c1c(c(c(s1)c1oc2c3sccc3[GeH2]c2c1)SC)C\t\n", "E_opt": 1.941907909931615, "E_homo_TB": -5.189646697023223, "DeltaU": 0.18566328684425804, "KS_gap": 2.4264937145648755, "Name": "A2-F_SCH3_H_F_SCH3_CH3-O_NCH3_S-D6-S_O-Ge-p1", "InChI": "InChI=1S/C26H19F2GeN3O2S4/c1-10-22(38-26(23(10)35-3)16-8-15-21(33-16)25-14(29-15)5-6-37-25)17-12(27)7-11(18-19(17)31-34-30-18)20-24(36-4)13(28)9-32(20)2/h5-9H,29H2,1-4H3\n", "D_homo": -0.11703617129080346, "E_homo": -5.42371903960483, "E_lumo_TB": -3.1344795561468635, "E_gap": 2.0551671408763594, "Energy": -141140.52606914408, "CAN_SMILES": "CSc1c(C)c(sc1c1cc2c(o1)c1c([GeH2]2)ccs1)c1c(F)cc(c2c1non2)c1n(C)cc(c1SC)F\t\n", "E_lumo": -2.9972253250399543, "V_oc": 1.3896466970232229, "Unit": "Monomer", "fold": 2, "D_lumo": 0.06862711555345458, "dip": 0.8669059967690113}

data:
  {"Val10": [-2.9972253250399543, -1.8803067742837765, -1.1829333732512928, -0.8219199148660126, -0.40800752204936247, 0.09325341990550653, 0.13238339300854665, 0.20239828924924355, 0.2760595112172057, 0.3535575386146036], "Occ10": [-8.083332698240461, -7.618453379400171, -7.257929725963329, -7.246800269079363, -6.964509350462576, -6.804615246183395, -6.3571512143987, -6.274564657814746, -6.138344459376762, -5.42371903960483], "dipole": [0.35306071978079995, 0.7868533927119999, 0.0879538160602]}


unique_id: 71a240666947fa80e887b460b24fd57a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09331377152771883, "SMILES": "c1(c(cc(c2nonc12)c1c(c(cn1C)F)SC)F)c1c(c(c(s1)c1[se]c2c3sccc3[SiH2]c2c1)SC)C\t\n", "E_opt": 1.8230649026518222, "Energy": -155802.58686134475, "CAN_SMILES": "CSc1c(C)c(sc1c1cc2c([se]1)c1c([SiH2]2)ccs1)c1c(F)cc(c2c1non2)c1n(C)cc(c1SC)F\t\n", "Name": "A2-F_SCH3_H_F_SCH3_CH3-O_NCH3_S-D6-S_Se-Si-p1", "E_lumo": -3.037062794179628, "InChI": "InChI=1S/C26H19F2N3OS4SeSi/c1-10-21(36-24(22(10)33-3)14-8-16-26(37-14)25-15(38-16)5-6-35-25)17-12(27)7-11(18-19(17)30-32-29-18)20-23(34-4)13(28)9-31(20)2/h5-9H,38H2,1-4H3\n", "E_homo": -5.367364259148366, "fold": 3, "KS_gap": 2.330301464968738, "Unit": "Monomer", "dip": 1.9170580717858616}

data:
  {"Val10": [-3.037062794179628, -2.2077413823149876, -1.1990697251637426, -0.8322330301692478, -0.5191116111868539, -0.3919528042949858, 0.036272777570481536, 0.14473736226360936, 0.19496958086459132, 0.23464378168811875], "Occ10": [-7.595214855735361, -7.250065635402286, -7.20908528804959, -7.058660746106887, -6.856997164280301, -6.763607687444673, -6.600312159912446, -6.3707024846388345, -6.158916267211184, -5.367364259148366], "dipole": [-0.8089419279757999, 1.7170480427447998, -0.2692036899234]}


unique_id: 80e9f765f0abb5ed75d3e33961734c72
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.11591828747620693, "SMILES": "c1(c(c(c(c2nonc12)c1c(c(cs1)F)OC)SC)F)c1c(cc(o1)c1ccc(c2cc(co2)SC)s1)F\t\n", "E_opt": 1.8242159442597767, "Energy": -88840.29448501696, "CAN_SMILES": "CSc1c(F)c(c2oc(cc2F)c2ccc(s2)c2occ(c2)SC)c2c(c1c1scc(c1OC)F)non2\t\n", "Name": "A2-F_OCH3_SCH3_F_H_F-O_S_O-D1-H_SCH3-O_S-p1", "E_lumo": -3.011239188842503, "InChI": "InChI=1S/C25H15F3N2O4S4/c1-31-23-12(27)9-37-25(23)18-21-20(29-34-30-21)17(19(28)24(18)36-3)22-11(26)7-14(33-22)16-5-4-15(38-16)13-6-10(35-2)8-32-13/h4-9H,1-3H3\n", "E_homo": -5.611232700698745, "fold": 2, "KS_gap": 2.5999935118562414, "Unit": "Monomer", "dip": 6.095261749951445}

data:
  {"Val10": [-3.011239188842503, -2.1615636602316366, -1.1784434945572722, -0.8449407474426273, -0.6187597068080867, -0.31048191453803026, -0.09809704661784392, 0.06315762696255638, 0.17823457845960544, 0.2740458686514025], "Occ10": [-8.18551145276196, -8.07903329924861, -7.698482065697834, -7.512247339747065, -7.069926259920976, -6.853323627167012, -6.713375468843691, -6.570406846671666, -6.250373735639083, -5.611232700698745], "dipole": [2.746235820065, -5.4409423151228, 0.0809403763224]}


unique_id: 3fcc3093fae9927dae6451937ce7cc33
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.13243410213727447, "SMILES": "c1(c(c(c(c2nonc12)c1c(c(cs1)F)OC)SC)F)c1c(cc(o1)c1c(cc(c2cccs2)o1)C)F\t\n", "E_opt": 1.7925554966350319, "Energy": -78004.69757921388, "CAN_SMILES": "CSc1c(F)c(c2oc(cc2F)c2oc(cc2C)c2cccs2)c2c(c1c1scc(c1OC)F)non2\t\n", "Name": "A2-F_OCH3_SCH3_F_H_F-O_S_O-D2-CH3_H-S_O-p1", "E_lumo": -2.956000075213038, "InChI": "InChI=1S/C25H15F3N2O4S3/c1-10-7-13(15-5-4-6-36-15)32-21(10)14-8-11(26)22(33-14)16-18(28)24(35-3)17(20-19(16)29-34-30-20)25-23(31-2)12(27)9-37-25/h4-9H,1-3H3\n", "E_homo": -5.446848717725543, "fold": 4, "KS_gap": 2.490848642512505, "Unit": "Monomer", "dip": 6.831069716271302}

data:
  {"Val10": [-2.956000075213038, -1.9427024824376506, -1.1697358510294746, -0.8831999561928876, -0.6092357216995582, -0.24452151481496404, 0.2028336714256334, 0.26776003847977364, 0.3806056563228246, 0.5035466983809158], "Occ10": [-8.269921172209546, -8.160150440987248, -8.025780616798922, -7.5867793260678065, -7.315291327702695, -7.051585785740552, -6.8184658416697985, -6.688313782315249, -6.221094284276863, -5.446848717725543], "dipole": [3.6309205079678, -5.7665003264851995, 0.4768686590916]}


unique_id: 10ebe01eb7f24b88741cadde6a106c9c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10048906980003701, "SMILES": "c1(c(c(c(c2nonc12)c1c(c(cs1)F)OC)SC)F)c1c(cc(o1)c1c(c2c(c(cs2)C)n1C)OC)F\t\n", "E_opt": 1.8099490145687014, "Energy": -79543.68773987715, "CAN_SMILES": "CSc1c(F)c(c2oc(cc2F)c2n(C)c3c(c2OC)scc3C)c2c(c1c1scc(c1OC)F)non2\t\n", "Name": "A2-F_OCH3_SCH3_F_H_F-O_S_O-D5-OCH3_CH3-S_NCH3-p1", "E_lumo": -2.7930855070851512, "InChI": "InChI=1S/C25H18F3N3O4S3/c1-9-7-37-25-18(9)31(2)19(22(25)33-4)12-6-10(26)20(34-12)13-15(28)23(36-5)14(17-16(13)29-35-30-17)24-21(32-3)11(27)8-38-24/h6-8H,1-5H3\n", "E_homo": -5.165564620391658, "fold": 4, "KS_gap": 2.3724791133065066, "Unit": "Monomer", "dip": 6.25790546074644}

data:
  {"Val10": [-2.7930855070851512, -1.334772907267262, -0.9519087059044149, -0.5035466983809158, -0.34928535100877794, 0.16196216961703383, 0.25747413456256285, 0.3190807125217303, 0.433314111052024, 0.5892081415856238], "Occ10": [-8.10999985654434, -7.999957011461799, -7.7467822758910865, -7.239072235448442, -6.956128243567072, -6.748587002359223, -6.610734120759778, -6.178590099306803, -5.989008372875036, -5.165564620391658], "dipole": [5.632210989194199, -2.6472152419207995, -0.6571389440463999]}


unique_id: c8f3686a6b0f3f21d1f58dbbe0872328
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10382221872992664, "SMILES": "c1(c(c(c(c2nonc12)c1c(c(cs1)F)OC)SC)F)c1c(cc(o1)c1c(c2c(c(cs2)F)s1)F)F\t\n", "E_opt": 1.9313036328385351, "Energy": -89018.0257426327, "CAN_SMILES": "CSc1c(F)c(c2oc(cc2F)c2sc3c(c2F)scc3F)c2c(c1c1scc(c1OC)F)non2\t\n", "Name": "A2-F_OCH3_SCH3_F_H_F-O_S_O-D5-F_F-S_S-p1", "E_lumo": -3.054586926779321, "InChI": "InChI=1S/C22H9F5N2O3S4/c1-30-17-7(24)4-34-21(17)11-15-14(28-32-29-15)10(12(26)20(11)33-2)16-6(23)3-9(31-16)19-13(27)22-18(36-19)8(25)5-35-22/h3-5H,1-2H3\n", "E_homo": -5.920680582567849, "fold": 1, "KS_gap": 2.866093655788528, "Unit": "Monomer", "dip": 5.132362359033985}

data:
  {"Val10": [-3.054586926779321, -2.2020269912498702, -1.2147706948998025, -0.8289404524602993, -0.6978087832088736, -0.6059431439906098, -0.2131467867288686, -0.07730754769522734, 0.07679053136076436, 0.15962199041893824], "Occ10": [-8.51985775284336, -8.320561561600895, -8.214845326896226, -7.966514218037852, -7.390122639269705, -7.089654514788641, -6.934522403063723, -6.763471630514552, -6.3644982886252786, -5.920680582567849], "dipole": [2.5908507534978, -4.3993459880052, -0.5238230954733999]}


unique_id: d2b524982bd991d3cb05fed48142d750
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0841103034216184, "SMILES": "c1(c(c(c(c2nonc12)c1c(c(cs1)F)OC)SC)F)c1c(cc(o1)c1oc2c(c(c3c(c2C)c(co3)C)C)c1F)F\t\n", "E_opt": 1.880763925582869, "E_homo_TB": -5.321785187557551, "DeltaU": 0.19701043481641856, "KS_gap": 2.5636935228997353, "Name": "A2-F_OCH3_SCH3_F_H_F-O_S_O-D8-CH3_F_CH3_CH3-O_O-p1", "InChI": "InChI=1S/C29H18F4N2O5S2/c1-9-7-37-23-11(3)16-19(32)27(39-24(16)10(2)15(9)23)14-6-12(30)25(38-14)17-20(33)28(41-5)18(22-21(17)34-40-35-22)29-26(36-4)13(31)8-42-29/h6-8H,1-5H3\n", "D_homo": -0.10952582874807781, "E_homo": -5.540836845053707, "E_lumo_TB": -3.152112534290653, "E_gap": 2.169672653266898, "Energy": -76132.72943213089, "CAN_SMILES": "COc1c(F)csc1c1c(SC)c(F)c(c2c1non2)c1oc(cc1F)c1oc2c(c1F)c(C)c1c(c2C)c(C)co1\t\n", "E_lumo": -2.9771433221539714, "V_oc": 1.521785187557551, "Unit": "Monomer", "fold": 3, "D_lumo": 0.08748460606834074, "dip": 6.7000338721519235}

data:
  {"Val10": [-2.9771433221539714, -1.911627079597823, -1.1384427571014524, -0.7358230894849146, -0.5513571036257291, -0.16669695078527375, 0.18710549030354917, 0.20645278576687429, 0.3683877439978837, 0.6289367651812001], "Occ10": [-8.25193444604744, -8.220450872417246, -7.991875229812562, -7.436953434617641, -7.060266217882326, -6.892127063637759, -6.715878916357933, -6.403709895886393, -6.165637479559203, -5.540836845053707], "dipole": [4.033944074696, -5.213512474883999, -1.1987646826784]}


unique_id: 93f3b2f9194c93a2720d788927609e51
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08459955428715013, "SMILES": "c1(c(c(c(c2nonc12)c1c(c(cs1)F)OC)SC)F)c1c(cc(o1)c1oc2c(c(c3c(c2)c(cn3C)F)F)c1F)F\t\n", "E_opt": 1.8973628710518824, "E_homo_TB": -5.517081305054433, "DeltaU": 0.21505158375057487, "KS_gap": 2.611667196460695, "Name": "A2-F_OCH3_SCH3_F_H_F-O_S_O-D8-H_F_F_F-O_NCH3-p1", "InChI": "InChI=1S/C27H13F6N3O4S2/c1-36-6-10(29)8-4-12-14(17(31)22(8)36)18(32)25(38-12)13-5-9(28)23(39-13)15-19(33)26(41-3)16(21-20(15)34-40-35-21)27-24(37-2)11(30)7-42-27/h4-7H,1-3H3\n", "D_homo": -0.05235470671088294, "E_homo": -5.621790718476199, "E_lumo_TB": -3.335517276094888, "E_gap": 2.1815640289595453, "Energy": -78853.95743485526, "CAN_SMILES": "CSc1c(F)c(c2oc(cc2F)c2oc3c(c2F)c(F)c2c(c3)c(F)cn2C)c2c(c1c1scc(c1OC)F)non2\t\n", "E_lumo": -3.0101235220155043, "V_oc": 1.7170813050544333, "Unit": "Monomer", "fold": 3, "D_lumo": 0.16269687703969193, "dip": 6.385925638256297}

data:
  {"Val10": [-3.0101235220155043, -2.0480377577379762, -1.1727835262642037, -0.8079604738355122, -0.5847182628916033, -0.2708621364865515, -0.01638125438666908, 0.18762250663801214, 0.37105445982827173, 0.5537517055958734], "Occ10": [-8.307581730467271, -8.26913204201484, -8.018379119800295, -7.4491985583286064, -7.131369569563996, -6.999938575066302, -6.729294129667946, -6.395056675130643, -6.134943036123716, -5.621790718476199], "dipole": [5.3547110403268, -3.2927020597794, -1.1248240206653999]}


unique_id: a81126a40dde9cafe49cb002c55f698d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03521860410500542, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cccc(c1)OC)c1cc(c(c(c1)OC)F)SC)SC)F)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F\t\n", "E_opt": 2.3164699174521957, "Energy": -125966.43112957044, "CAN_SMILES": "COc1cccc(c1)c1nc2cc(SC)c(c(c2nc1c1cc(OC)c(c(c1)SC)F)c1c(F)c2c(n1C)c(c1cc(c(n1C)SC)SC)c1c(c2c2cc(c(s2)C)C)occ1C)F\t\n", "Name": "A6-OCH3_H_H_OCH3_F_SCH3_SCH3_F---D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "E_lumo": -2.5885103069539586, "InChI": "InChI=1S/C49H43F3N4O3S5/c1-22-15-31(64-24(22)3)37-38-42(52)47(56(5)46(38)36(35-23(2)21-59-48(35)37)29-20-34(62-10)49(63-11)55(29)4)39-41(51)33(61-9)19-28-45(39)54-44(26-17-30(58-7)40(50)32(18-26)60-8)43(53-28)25-13-12-14-27(16-25)57-6/h12-21H,1-11H3\n", "E_homo": -5.051902660967877, "fold": 1, "KS_gap": 2.4633923540139184, "Unit": "Monomer", "dip": 6.863205954195786}

data:
  {"Val10": [-2.5885103069539586, -1.7983188681923583, -1.3082690172795284, -1.0362640025799532, -0.7181901113411246, -0.5721193911623212, -0.3887690721301348, -0.33970694312820066, -0.24925629598320395, -0.06370185468304372], "Occ10": [-6.613836218766556, -6.52899111714258, -6.44400995858848, -6.333422885785452, -6.268850266749628, -6.1701001468672, -6.124793189136628, -5.867863282294552, -5.773086024771682, -5.051902660967877], "dipole": [-3.7980817379275997, -5.646504243650599, -0.8917179532594]}


unique_id: 7bd7c25ec436eff97a4c1b3791477f07
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0459390159614441, "SMILES": "c1(c(c(c(c2nonc12)c1c(c(cs1)F)OC)SC)F)c1c(cc(o1)c1cc2c(c3c(c(c2n1C)c1cc(c(F)n1C)SC)ccs3)c1cc(c(o1)F)OC)F\t\n", "E_opt": 1.8572151920961915, "E_homo_TB": -5.290437670857479, "DeltaU": 0.10408355154320503, "KS_gap": 2.2492115346161237, "Name": "A2-F_OCH3_SCH3_F_H_F-O_S_O-D9-F_SCH3_H_F_OCH3_H-NCH3_NCH3_O_S-p1", "InChI": "InChI=1S/C38H25F5N4O5S4/c1-46-18(20-10-16(39)32(50-20)26-28(41)35(54-6)27(30-29(26)44-52-45-30)36-33(49-4)17(40)13-56-36)9-15-25(21-12-22(48-3)38(43)51-21)34-14(7-8-55-34)24(31(15)46)19-11-23(53-5)37(42)47(19)2/h7-13H,1-6H3\n", "D_homo": -0.060382065588071576, "E_homo": -5.411201802033622, "E_lumo_TB": -3.249393239327765, "E_gap": 2.0410444315297136, "Energy": -112951.56645755, "CAN_SMILES": "COc1cc(oc1F)c1c2sccc2c(c2c1cc(n2C)c1cc(c(o1)c1c(F)c(SC)c(c2c1non2)c1scc(c1OC)F)F)c1cc(c(n1C)F)SC\t\n", "E_lumo": -3.1619902674174982, "V_oc": 1.4904376708574787, "Unit": "Monomer", "fold": 0, "D_lumo": 0.04370148595513346, "dip": 3.0435768418100047}

data:
  {"Val10": [-3.1619902674174982, -2.1117940351930686, -1.3478071611729339, -1.0928636855106373, -0.8089400837323895, -0.6598488997048813, -0.3470540173547798, -0.09771608721350278, 0.05532074778753861, 0.1212811475106048], "Occ10": [-7.186146089631047, -7.1382812616141855, -7.0008637621911305, -6.843772430672459, -6.558787584839261, -6.438023453663119, -6.363736369816596, -6.262156265787634, -6.021308288085959, -5.411201802033622], "dipole": [-1.5865304023431999, -2.3492577961978, 1.1078217733221998]}


unique_id: c8bad860fa1dc9d913f2d4f55b28092e
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1342223920566198, "SMILES": "c1(c(c(c(c2nonc12)c1c(c(cs1)F)OC)SC)F)c1c(cc(o1)c1[se]c2c3occc3[SiH2]c2c1)F\t\n", "E_opt": 1.782370274857385, "Energy": -139326.54683332477, "CAN_SMILES": "CSc1c(F)c(c2oc(cc2F)c2cc3c([se]2)c2c([SiH2]3)cco2)c2c(c1c1scc(c1OC)F)non2\t\n", "Name": "A2-F_OCH3_SCH3_F_H_F-O_S_O-D6-O_Se-Si-p1", "E_lumo": -2.9972253250399543, "InChI": "InChI=1S/C24H13F3N2O4S2SeSi/c1-30-20-9(26)7-35-23(20)15-18-17(28-33-29-18)14(16(27)22(15)34-2)19-8(25)5-10(32-19)11-6-13-24(36-11)21-12(37-13)3-4-31-21/h3-7H,37H2,1-2H3\n", "E_homo": -5.518060914951311, "fold": 2, "KS_gap": 2.520835589911357, "Unit": "Monomer", "dip": 6.416590068488004}

data:
  {"Val10": [-2.9972253250399543, -2.25859946279453, -1.1976275217044512, -0.9244796287918526, -0.7791436160357073, -0.611004461791142, -0.28095756070159184, 0.07338910810771845, 0.17945909083070197, 0.18838442544669443], "Occ10": [-8.270138863297742, -8.22545776744573, -8.087332771986043, -7.677610932617144, -7.221520891462726, -7.048510899119798, -6.793186464053161, -6.677211536817307, -6.22250927635013, -5.518060914951311], "dipole": [4.121851630979, -4.899184914048, 0.4253873730837999]}


unique_id: 917e94c4132f4e1ede4c6e62c44acfe9
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10356213158852717, "SMILES": "c1(c2c(c(s1)c1cc(co1)SC)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(o1)c1c(cc(c2c(ccs2)C)s1)OC)F\t\n", "E_opt": 1.735898669794551, "Energy": -92951.94691079896, "CAN_SMILES": "CSc1coc(c1)c1sc(c2c1C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(o1)c1sc(cc1OC)c1sccc1C)F\t\n", "Name": "A13-SCH3_OCH3_CH3_F-S_O_O-D2-OCH3_CH3-S_S-p1", "E_lumo": -2.6414908755434015, "InChI": "InChI=1S/C33H23FO6S4/c1-14-6-7-42-30(14)24-12-21(38-4)33(43-24)29-19(34)11-23(40-29)32-26-25(31(44-32)22-9-16(41-5)13-39-22)28(36)18-10-20(37-3)15(2)8-17(18)27(26)35/h6-13H,1-5H3\n", "E_homo": -5.176830134205746, "fold": 3, "KS_gap": 2.5353392586623444, "Unit": "Monomer", "dip": 4.550390520103006}

data:
  {"Val10": [-2.6414908755434015, -2.3695402836158754, -1.5819067151405652, -0.7992256189216903, -0.5535340145076785, -0.3050940601052055, 0.04952472256434838, 0.21722849463252372, 0.24038538413926022, 0.30395118189218207], "Occ10": [-7.213738435059756, -7.143777961591108, -7.092321230619029, -7.046878215958336, -6.8787390617137705, -6.781431145290633, -6.498323885093117, -6.415791751281212, -5.822501901791932, -5.176830134205746], "dipole": [-1.0071307597068, -4.4273295947668, -0.3008225018142]}


unique_id: e93d45fa62c82d10012c3b80ddb6892d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09382436959372184, "SMILES": "c1(c2c(c(s1)c1cc(co1)SC)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(o1)c1c(c2c(c(cn2C)C)s1)SC)F\t\n", "E_opt": 1.7281298190791858, "Energy": -91374.08678454724, "CAN_SMILES": "CSc1coc(c1)c1sc(c2c1C(=O)c1cc(OC)c(cc1C2=O)C)c1cc(c(o1)c1sc2c(c1SC)n(cc2C)C)F\t\n", "Name": "A13-SCH3_OCH3_CH3_F-S_O_O-D5-SCH3_CH3-NCH3_S-p1", "E_lumo": -2.700648428760376, "InChI": "InChI=1S/C32H24FNO5S4/c1-13-7-16-17(9-19(13)37-4)26(36)22-23(25(16)35)30(43-29(22)20-8-15(40-5)12-38-20)21-10-18(33)27(39-21)32-31(41-6)24-28(42-32)14(2)11-34(24)3/h7-12H,1-6H3\n", "E_homo": -5.185238452487276, "fold": 0, "KS_gap": 2.4845900237269003, "Unit": "Monomer", "dip": 3.947806316398804}

data:
  {"Val10": [-2.700648428760376, -2.422956234381708, -1.2839692495597683, -0.7471430260710513, -0.32207396498441065, 0.1027501936280107, 0.15388038796779677, 0.20090166301790335, 0.2835426423739067, 0.6347327904043903], "Occ10": [-7.280161428345236, -7.195479595037407, -7.16478515160192, -6.986849898388582, -6.548392835377953, -6.52444681567651, -6.412608019116361, -6.019185799976059, -5.828461195331268, -5.185238452487276], "dipole": [-1.5042065536729998, -3.5893243263285997, 0.662788228706]}


unique_id: ba079a68ab182f4da8f8d9daf655b3b6
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08269892028222452, "SMILES": "c1(c2c(c(s1)c1cc(co1)SC)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(o1)c1oc2c(c(c3c(c2C)c(co3)C)C)c1F)F\t\n", "E_opt": 1.8381481739197625, "Energy": -79174.29577600487, "CAN_SMILES": "CSc1coc(c1)c1sc(c2c1C(=O)c1cc(OC)c(cc1C2=O)C)c1cc(c(o1)c1oc2c(c1F)c(C)c1c(c2C)c(C)co1)F\t\n", "Name": "A13-SCH3_OCH3_CH3_F-S_O_O-D8-CH3_F_CH3_CH3-O_O-p1", "E_lumo": -2.7798335620912846, "InChI": "InChI=1S/C36H24F2O7S2/c1-13-7-18-19(9-21(13)41-5)30(40)26-27(29(18)39)36(47-35(26)22-8-17(46-6)12-42-22)23-10-20(37)33(44-23)34-28(38)25-16(4)31-24(14(2)11-43-31)15(3)32(25)45-34/h7-12H,1-6H3\n", "E_homo": -5.363717933421101, "fold": 4, "KS_gap": 2.583884371329816, "Unit": "Monomer", "dip": 4.54197138736896}

data:
  {"Val10": [-2.7798335620912846, -2.5025767498890064, -1.4552105018111114, -0.8634717013252214, -0.5084719592513264, 0.05926639876107185, 0.10688632430371453, 0.1772005457906795, 0.25815441921317206, 0.31638678530531794], "Occ10": [-7.53676479855502, -7.338720331069675, -7.261929799708911, -7.186853585667682, -6.961869846018214, -6.666109291319366, -6.601917631687883, -6.194073377954667, -5.86666598130948, -5.363717933421101], "dipole": [-2.6176435522584, -3.7099304282031995, -0.1177392665612]}


unique_id: 7e344dea74402e76c5c7b639cf7d56da
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09552154389494445, "SMILES": "c1(c2c(c(s1)c1cc(co1)SC)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(o1)c1oc2c(c(c3c(c2OC)c(co3)C)F)c1F)F\t\n", "E_opt": 1.886366749939043, "E_homo_TB": -5.378221602172089, "DeltaU": 0.12405670888509013, "KS_gap": 2.63531389091587, "Name": "A13-SCH3_OCH3_CH3_F-S_O_O-D8-OCH3_F_F_CH3-O_O-p1", "InChI": "InChI=1S/C35H21F3O8S2/c1-12-6-15-16(8-18(12)41-3)28(40)22-23(27(15)39)35(48-34(22)19-7-14(47-5)11-43-19)20-9-17(36)29(45-20)33-26(38)24-25(37)30-21(13(2)10-44-30)31(42-4)32(24)46-33/h6-11H,1-5H3\n", "D_homo": -0.07719870215112934, "E_homo": -5.532619006474348, "E_lumo_TB": -2.9910211290263993, "E_gap": 2.3872004731456897, "Energy": -82852.22228178216, "CAN_SMILES": "CSc1coc(c1)c1sc(c2c1C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(o1)c1oc2c(c1F)c(F)c1c(c2OC)c(C)co1)F\t\n", "E_lumo": -2.8973051155584777, "V_oc": 1.578221602172089, "Unit": "Monomer", "fold": 2, "D_lumo": 0.04685800673396079, "dip": 7.343365309353901}

data:
  {"Val10": [-2.8973051155584777, -2.6270416295644625, -1.5582055979133416, -0.9643170979315263, -0.596772906900398, -0.061116773010728834, -0.05047712107520124, 0.020272482588153597, 0.09121256595367899, 0.17632978143789974], "Occ10": [-7.683869551402749, -7.455429965728186, -7.360162903256877, -7.299998528757, -7.137356074489357, -6.848561634612748, -6.691198189233832, -6.236087757976289, -5.941823829508783, -5.532619006474348], "dipole": [-6.035577183283199, -4.1380656828876, -0.6109292392425999]}


unique_id: 550c154ab05cae7b752e5b7fc58515d8
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09612398768314141, "SMILES": "c1(c2c(c(s1)c1cc(co1)SC)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(o1)c1oc2c(c(c3c(c2)c(cn3C)F)F)c1F)F\t\n", "E_opt": 1.859490063987323, "Energy": -81895.52834752096, "CAN_SMILES": "CSc1coc(c1)c1sc(c2c1C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(o1)c1oc2c(c1F)c(F)c1c(c2)c(F)cn1C)F\t\n", "Name": "A13-SCH3_OCH3_CH3_F-S_O_O-D8-H_F_F_F-O_NCH3-p1", "E_lumo": -2.8196710312309583, "InChI": "InChI=1S/C34H19F4NO6S2/c1-12-5-14-15(7-19(12)42-3)30(41)24-25(29(14)40)34(47-33(24)21-6-13(46-4)11-43-21)22-9-17(35)31(45-22)32-27(38)23-20(44-32)8-16-18(36)10-39(2)28(16)26(23)37/h5-11H,1-4H3\n", "E_homo": -5.439991448447402, "fold": 3, "KS_gap": 2.6203204172164436, "Unit": "Monomer", "dip": 2.3360051010635585}

data:
  {"Val10": [-2.8196710312309583, -2.537733860632489, -1.5809543166297124, -0.9021390808658473, -0.5556020798455303, -0.0897975738804119, 0.08840979319316918, 0.13461472666254476, 0.2012009882641714, 0.2730662587545253], "Occ10": [-7.527213602060466, -7.3656323918477735, -7.284134290704794, -7.210282589034662, -7.0634771614332, -6.733375837571601, -6.619605032603722, -6.135432841072156, -5.850638474941128, -5.439991448447402], "dipole": [-0.8436324399076, -2.0768842948378, -0.6570812464122]}


unique_id: 9bf205e5c3f9c28a69e81a837e845da3
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10620901963443595, "SMILES": "c1(c2c(c(s1)c1cc(co1)SC)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(o1)c1oc2c3sccc3[nH]c2c1)F\t\n", "E_opt": 1.7107716759346658, "Energy": -81449.28176675268, "CAN_SMILES": "CSc1coc(c1)c1sc(c2c1C(=O)c1c(C2=O)cc(c(c1)OC)C)c1oc(c(c1)F)c1cc2c(o1)c1c([nH]2)ccs1\t\n", "Name": "A13-SCH3_OCH3_CH3_F-S_O_O-D7---S_O-p1", "E_lumo": -2.6780901897461753, "InChI": "InChI=1S/C31H18FNO6S3/c1-12-6-14-15(8-19(12)36-2)26(35)23-24(25(14)34)31(42-30(23)21-7-13(40-3)11-37-21)22-9-16(32)27(39-22)20-10-18-28(38-20)29-17(33-18)4-5-41-29/h4-11,33H,1-3H3\n", "E_homo": -5.1022709364989804, "fold": 0, "KS_gap": 2.424180746752805, "Unit": "Monomer", "dip": 1.5654033888250596}

data:
  {"Val10": [-2.6780901897461753, -2.39405774242383, -1.2628804253908839, -0.7504083923939755, -0.3936126988424722, 0.034912208269263174, 0.21461620157418446, 0.24005884750696782, 0.2615830538522423, 0.34392470796197755], "Occ10": [-7.508709859563898, -7.249249293821555, -7.179207186194834, -7.123015674054516, -6.9089164888147945, -6.5241474904302414, -6.36980450890003, -6.348089822852585, -5.7755894722859225, -5.1022709364989804], "dipole": [1.1704826749364, -0.7817099155063999, -0.685118738189]}


unique_id: 5163d215c3d1987eb3f60d0cd35d9351
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10264015209458398, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)SC)c1cc(c(o1)c1ccc(c2cc(co2)SC)s1)F\t\n", "E_opt": 1.6605176882294472, "Energy": -211330.43516631974, "CAN_SMILES": "CSc1coc(c1)c1ccc(s1)c1oc(cc1F)c1[se]c(c2c1C(=O)c1c(C2=O)cc(c(c1)SC)OC)c1[se]cc(c1)F\t\n", "Name": "A13-F_OCH3_SCH3_F-Se_Se_O-D1-H_SCH3-O_S-p1", "E_lumo": -2.9539592212612105, "InChI": "InChI=1S/C31H18F2O5S3Se2/c1-36-18-8-15-16(9-23(18)40-3)28(35)25-26(27(15)34)31(24-6-13(32)12-42-24)43-30(25)20-10-17(33)29(38-20)22-5-4-21(41-22)19-7-14(39-2)11-37-19/h4-12H,1-3H3\n", "E_homo": -5.470604257724815, "fold": 4, "KS_gap": 2.516645036463604, "Unit": "Monomer", "dip": 1.0867309202107802}

data:
  {"Val10": [-2.9539592212612105, -2.84647424646496, -1.821747871559338, -1.3121330340949884, -0.8550089602716431, -0.6547331591323002, -0.2485487999465704, -0.14819320828870403, 0.011673684604453548, 0.11581165891970699], "Occ10": [-7.493144946757959, -7.4555115998862584, -7.358829545341682, -7.034469823931225, -6.995258216670112, -6.792669447718697, -6.542732867084884, -6.274700714744867, -6.106180601095961, -5.470604257724815], "dipole": [-0.5037501647875999, 0.059685533746599996, -0.961071017917]}


unique_id: 2d4d4910b8b19809d169a0b4cb01141c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07348596188404168, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)SC)c1cc(c(o1)c1cc2c(c3c(c(co3)SC)o2)n1C)F\t\n", "E_opt": 1.5781841975112911, "E_homo_TB": -4.716903287621891, "DeltaU": 0.39720460179768846, "KS_gap": 2.327253789734008, "Name": "A13-F_OCH3_SCH3_F-Se_Se_O-D4-H_SCH3-O_O_NCH3-p1", "InChI": "InChI=1S/C32H19F2NO6S2Se2/c1-35-16(9-18-25(35)30-29(40-18)21(43-4)10-39-30)28-15(34)8-19(41-28)31-23-24(32(45-31)22-5-12(33)11-44-22)26(36)13-6-17(38-2)20(42-3)7-14(13)27(23)37/h5-11H,1-4H3\n", "D_homo": -0.24022211582311392, "E_homo": -5.197347519268119, "E_lumo_TB": -3.1840587014832598, "E_gap": 1.5328445861386313, "Energy": -205084.72976980763, "CAN_SMILES": "COc1cc2c(cc1SC)C(=O)c1c(C2=O)c([se]c1c1cc(c(o1)c1cc2c(n1C)c1c(o2)c(co1)SC)F)c1[se]cc(c1)F\t\n", "E_lumo": -2.8700937295341107, "V_oc": 0.916903287621891, "Unit": "Monomer", "fold": 2, "D_lumo": 0.15698248597457454, "dip": 1.2306113204683533}

data:
  {"Val10": [-2.8700937295341107, -2.783643156134696, -1.335425980531847, -1.2740915164329232, -0.7299454301036513, -0.5873033445639183, -0.17973120469094564, -0.1039202832270585, 0.12650573362728332, 0.34746218814514535], "Occ10": [-7.460028689966304, -7.290284063946301, -7.059585933231716, -6.996645997357355, -6.916481254129569, -6.7754718517512975, -6.492010843535464, -6.196413557152763, -6.066125440868093, -5.197347519268119], "dipole": [-0.5008922255852, 0.36963747884359993, -1.0615457289478]}


unique_id: a3063467e8e5d02a3822f30ddd8802ff
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06997205173016609, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)SC)c1cc(c(o1)c1c(c2c(c(co2)OC)n1C)OC)F\t\n", "E_opt": 1.7192915609048214, "Energy": -195291.9044886002, "CAN_SMILES": "CSc1cc2C(=O)c3c([se]c(c3C(=O)c2cc1OC)c1[se]cc(c1)F)c1oc(c(c1)F)c1c(OC)c2c(n1C)c(co2)OC\t\n", "Name": "A13-F_OCH3_SCH3_F-Se_Se_O-D5-OCH3_OCH3-O_NCH3-p1", "E_lumo": -2.7339551652542013, "InChI": "InChI=1S/C31H21F2NO7SSe2/c1-34-23-18(38-3)10-40-29(23)28(39-4)24(34)27-15(33)9-17(41-27)30-21-22(31(44-30)20-6-12(32)11-43-20)25(35)13-7-16(37-2)19(42-5)8-14(13)26(21)36/h6-11H,1-5H3\n", "E_homo": -5.159959074870638, "fold": 3, "KS_gap": 2.426003909616437, "Unit": "Monomer", "dip": 3.7735577920084316}

data:
  {"Val10": [-2.7339551652542013, -2.586932046564545, -1.165245972335454, -0.9958006715617194, -0.4421578115099433, -0.37421098060709834, 0.008462741053578214, 0.24226296977494155, 0.4488518124719377, 0.5471937615640009], "Occ10": [-7.366475944814529, -7.276868850636288, -7.175560860467569, -6.906304195756456, -6.8878820874179585, -6.648857272579916, -6.401696253320589, -6.070560896790064, -5.963211978923935, -5.159959074870638], "dipole": [3.4080287010373995, 1.5824277701246001, 0.3478521738776]}


unique_id: 63258523199f7c9e64a92210308ce69f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0506255977467942, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)SC)c1cc(c(o1)c1c(c2c(c3c(cc2n1C)c(cs3)F)SC)SC)F\t\n", "E_opt": 1.8547824941633735, "Energy": -228541.89815944113, "CAN_SMILES": "CSc1cc2C(=O)c3c([se]c(c3C(=O)c2cc1OC)c1[se]cc(c1)F)c1oc(c(c1)F)c1c(SC)c2c(n1C)cc1c(c2SC)scc1F\t\n", "Name": "A13-F_OCH3_SCH3_F-Se_Se_O-D8-H_SCH3_SCH3_F-NCH3_S-p1", "E_lumo": -3.0073751720270434, "InChI": "InChI=1S/C35H22F3NO4S4Se2/c1-39-19-7-16-18(38)11-47-31(16)33(46-5)24(19)32(45-4)27(39)30-17(37)10-21(43-30)34-25-26(35(49-34)23-6-13(36)12-48-23)28(40)14-8-20(42-2)22(44-3)9-15(14)29(25)41/h6-12H,1-5H3\n", "E_homo": -5.44527045733613, "fold": 1, "KS_gap": 2.4378952853090863, "Unit": "Monomer", "dip": 5.4093894108725324}

data:
  {"Val10": [-3.0073751720270434, -2.8730597706107663, -1.7492295278043997, -1.3667462858458936, -0.9352553376575021, -0.6621890789029768, -0.39853795971288264, -0.23080697625868296, -0.1354854910153245, 0.034476826092873294], "Occ10": [-7.286202356042645, -7.1098997859907715, -7.083504741547134, -6.8237992733305735, -6.569563293704911, -6.461806205048417, -6.195570004186007, -6.049934666183594, -5.956871725980258, -5.44527045733613], "dipole": [-2.4120900114924, 4.6036932161196, -1.4997747653473998]}


unique_id: 9a77e5204825b57af0a051e47840eb4b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0712017104929466, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1ccc(c(c1)C)F)c1ccc(c(c1)C)OC)OC)F)c1cc2c(c3c(c(co3)F)o2)s1\t\n", "E_opt": 2.2302996213256847, "Energy": -63694.815102921486, "CAN_SMILES": "COc1cc2nc(c3ccc(c(c3)C)F)c(nc2c(c1F)c1cc2c(s1)c1c(o2)c(co1)F)c1ccc(c(c1)C)OC\t\n", "Name": "A6-CH3_F_H_CH3_OCH3_H_OCH3_F---D4-H_F-O_O_S-p1", "E_lumo": -2.4151465665927145, "InChI": "InChI=1S/C32H21F3N2O4S/c1-14-9-16(5-7-18(14)33)27-28(17-6-8-21(38-3)15(2)10-17)37-29-20(36-27)11-22(39-4)26(35)25(29)24-12-23-32(42-24)31-30(41-23)19(34)13-40-31/h5-13H,1-4H3\n", "E_homo": -5.527857013920084, "fold": 0, "KS_gap": 3.1127104473273692, "Unit": "Monomer", "dip": 2.806224008510379}

data:
  {"Val10": [-2.4151465665927145, -1.4985038169758798, -1.3585012358805104, -0.7462722617182717, -0.34569344805356145, -0.18571770961630646, -0.02223170238190804, 0.06742981456838204, 0.57454120451849, 0.654569890816154], "Occ10": [-7.801286682097894, -7.344570779064913, -7.3208696618376905, -7.062932933712713, -7.0432318902310715, -6.8899501527558105, -6.712150956472595, -6.643387783989018, -5.996137756013419, -5.527857013920084], "dipole": [-1.8083292584935997, -2.14457277004, -0.0751406202996]}


unique_id: 69ad31e1e853e54d2f92a41a06a63d29
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10598797224963075, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(s1)c1c(cc(c2ccco2)s1)C)F\t\n", "E_opt": 1.7454797988175415, "Energy": -198447.36731322843, "CAN_SMILES": "COc1cc2c(cc1C)C(=O)c1c(C2=O)c([se]c1c1cc(c(s1)c1sc(cc1C)c1ccco1)F)c1[se]cc(c1)F\t\n", "Name": "A13-F_OCH3_CH3_F-Se_Se_S-D1-CH3_H-O_S-p1", "E_lumo": -2.8576309147349503, "InChI": "InChI=1S/C31H18F2O4S2Se2/c1-13-7-16-17(10-20(13)36-3)27(35)25-24(26(16)34)30(41-31(25)23-9-15(32)12-40-23)22-11-18(33)29(39-22)28-14(2)8-21(38-28)19-5-4-6-37-19/h4-12H,1-3H3\n", "E_homo": -5.34826186615926, "fold": 0, "KS_gap": 2.4906309514243095, "Unit": "Monomer", "dip": 1.6864486971770516}

data:
  {"Val10": [-2.8576309147349503, -2.778527415562115, -1.7753796697738162, -1.2918877628928591, -1.1144967374000092, -0.7325033003899418, -0.3194072491540227, 0.011728107376502282, 0.0976072416694053, 0.33641436541925224], "Occ10": [-7.495974930904493, -7.385387858101464, -7.332842671688412, -7.14067586358433, -7.086171457377522, -6.924971206569171, -6.783444787856437, -6.63299303452771, -6.174181854770854, -5.34826186615926], "dipole": [-0.2791276830058, 0.14060964289459998, -1.6572344049998]}


unique_id: 991d8306a9f4d370a99d2c72e491abc2
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08154134382348893, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1ccc(c(c1)C)F)c1ccc(c(c1)C)OC)OC)F)c1c(c2c(c3c(c(co3)F)o2)s1)SC\t\n", "E_opt": 2.705655323792598, "Energy": -75600.64605526523, "CAN_SMILES": "COc1cc2nc(c3ccc(c(c3)C)F)c(nc2c(c1F)c1sc2c(c1SC)oc1c2occ1F)c1ccc(c(c1)C)OC\t\n", "Name": "A6-CH3_F_H_CH3_OCH3_H_OCH3_F---D4-SCH3_F-O_O_S-p1", "E_lumo": -2.247361160366466, "InChI": "InChI=1S/C33H23F3N2O4S2/c1-14-10-16(6-8-18(14)34)25-26(17-7-9-21(39-3)15(2)11-17)38-27-20(37-25)12-22(40-4)24(36)23(27)31-33(43-5)30-32(44-31)29-28(42-30)19(35)13-41-29/h6-13H,1-5H3\n", "E_homo": -5.71681287847329, "fold": 4, "KS_gap": 3.4694517181068236, "Unit": "Monomer", "dip": 1.655087545447285}

data:
  {"Val10": [-2.247361160366466, -1.4090872024998091, -1.3762974823404464, -0.6964482139076552, -0.42245676802830145, -0.2676784043217006, -0.05638199184248893, 0.09464120059274927, 0.14190737811707518, 0.2939918146072637], "Occ10": [-7.405469860987448, -7.298910073316026, -7.0848925222343775, -6.969489034105036, -6.912317912067841, -6.761131451316456, -6.570406846671666, -6.252033630186569, -5.919183956336509, -5.71681287847329], "dipole": [-1.1372389248277999, -0.5572155377229999, -1.0656046431352]}


unique_id: 2267156bdb1c5b91b80241a3c275b563
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09147467116517546, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(s1)c1cc(c(c2cccs2)s1)SC)F\t\n", "E_opt": 1.8286568424664438, "E_homo_TB": -5.073807826717492, "DeltaU": 0.4352733308457779, "KS_gap": 2.6350689884416503, "Name": "A13-F_OCH3_CH3_F-Se_Se_S-D3-H_SCH3-S_S-p1", "InChI": "InChI=1S/C31H18F2O3S4Se2/c1-13-7-15-16(9-18(13)36-2)27(35)25-24(26(15)34)30(42-31(25)23-8-14(32)12-41-23)22-10-17(33)28(40-22)21-11-20(37-3)29(39-21)19-5-4-6-38-19/h4-12H,1-3H3\n", "D_homo": -0.24680727124101054, "E_homo": -5.567422369199513, "E_lumo_TB": -3.3092854999673977, "E_gap": 1.7645223267500945, "Energy": -218071.54522811258, "CAN_SMILES": "CSc1cc(sc1c1cccs1)c1sc(cc1F)c1[se]c(c2c1C(=O)c1c(C2=O)cc(c(c1)C)OC)c1[se]cc(c1)F\t\n", "E_lumo": -2.932353380757863, "V_oc": 1.2738078267174922, "Unit": "Monomer", "fold": 2, "D_lumo": 0.18846605960476737, "dip": 1.7149502701243322}

data:
  {"Val10": [-2.932353380757863, -2.8711549735890607, -1.9258042117165186, -1.3677803185148194, -1.2695200035808294, -0.9553645519295095, -0.45364101641222626, -0.37685048505146196, -0.13447866973242292, 0.029143394432097316], "Occ10": [-7.397170388250016, -7.336706688503872, -7.229384982023768, -7.208731540031272, -7.003775380495739, -6.851854212321697, -6.699933044147654, -6.499711665780359, -6.253884004436226, -5.567422369199513], "dipole": [-1.5194697384029998, 0.7852043079072, 0.1253807717356]}


unique_id: e3b9961008040ebb1fce98fc000e8a04
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07424692011890226, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1ccc(c(c1)C)F)c1ccc(c(c1)C)OC)OC)F)c1[se]c2c3sccc3[SiH2]c2c1\t\n", "E_opt": 2.0556651092338143, "E_homo_TB": -4.796605437287264, "DeltaU": 0.5857795069465532, "KS_gap": 3.084737142494319, "Name": "A6-CH3_F_H_CH3_OCH3_H_OCH3_F---D6-S_Se-Si-p1", "InChI": "InChI=1S/C32H24F2N2O2SSeSi/c1-15-11-17(5-7-19(15)33)28-29(18-6-8-21(37-3)16(2)12-18)36-30-20(35-28)13-22(38-4)27(34)26(30)23-14-25-32(40-23)31-24(41-25)9-10-39-31/h5-14H,41H2,1-4H3\n", "D_homo": -0.31023701206381027, "E_homo": -5.417079461414884, "E_lumo_TB": -2.883427308686051, "E_gap": 1.9131781286012126, "Energy": -130160.9199559983, "CAN_SMILES": "COc1cc2nc(c3ccc(c(c3)C)F)c(nc2c(c1F)c1cc2c([se]1)c1c([SiH2]2)ccs1)c1ccc(c(c1)C)OC\t\n", "E_lumo": -2.332342318920565, "V_oc": 0.9966054372872637, "Unit": "Monomer", "fold": 0, "D_lumo": 0.27554249488274296, "dip": 1.4571395007692547}

data:
  {"Val10": [-2.332342318920565, -1.7191609462474737, -1.3650863912984073, -0.709536890585376, -0.5213973676129008, -0.33649599957732534, -0.29608709133114, -0.04547022604671766, 0.12307709898821305, 0.21975915353278985], "Occ10": [-7.290909925824862, -7.234146974578031, -7.117682242393741, -7.007748242855295, -6.921869108562393, -6.756913686482679, -6.64744228050665, -6.576012392192685, -5.949497440367654, -5.417079461414884], "dipole": [-0.0780199101684, -1.4548194121945999, -0.025863028073799997]}


unique_id: f40dec018e45a1d37c2852920e6565f6
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05775945369203177, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(s1)c1cc(c(c2c(ccs2)SC)o1)OC)F\t\n", "E_opt": 1.7325571115652565, "Energy": -212400.2850506759, "CAN_SMILES": "COc1cc(oc1c1sccc1SC)c1sc(cc1F)c1[se]c(c2c1C(=O)c1c(C2=O)cc(c(c1)C)OC)c1[se]cc(c1)F\t\n", "Name": "A13-F_OCH3_CH3_F-Se_Se_S-D3-SCH3_OCH3-S_O-p1", "E_lumo": -2.886338926990658, "InChI": "InChI=1S/C32H20F2O5S3Se2/c1-13-7-15-16(9-18(13)37-2)27(36)25-24(26(15)35)31(44-32(25)23-8-14(33)12-43-23)22-10-17(34)29(42-22)20-11-19(38-3)28(39-20)30-21(40-4)5-6-41-30/h5-12H,1-4H3\n", "E_homo": -5.252232884879268, "fold": 1, "KS_gap": 2.36589395788861, "Unit": "Monomer", "dip": 2.7855585705235066}

data:
  {"Val10": [-2.886338926990658, -2.808786476821211, -1.669908337543369, -1.3164052217008142, -1.1038570854644816, -0.7693747284529594, -0.38808878747952563, -0.1351589543830321, 0.07205575019252447, 0.18718712446162225], "Occ10": [-7.39183695658924, -7.344217031046597, -7.254473879938233, -7.1572475976731695, -6.9437470629259845, -6.808860222403196, -6.656612517596861, -6.232604700565171, -5.982232737754968, -5.252232884879268], "dipole": [-0.9972995403534, 0.8521117045636, 2.4573635912444]}


unique_id: 78b3e2f8e24d322e5777e9db8c4b0fc5
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07062413118315554, "SMILES": "c1(c2c(c([se]1)c1ccc[se]1)C(=O)c1c(C2=O)cc(c(c1)F)OC)c1cc(c([se]1)c1oc2c3sccc3[nH]c2c1)OC\t\n", "E_opt": 1.4922996209352277, "Energy": -252710.5309092085, "CAN_SMILES": "COc1cc([se]c1c1cc2c(o1)c1c([nH]2)ccs1)c1[se]c(c2c1C(=O)c1cc(OC)c(cc1C2=O)F)c1ccc[se]1\t\n", "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D7---S_O-p1", "E_lumo": -2.815153941150913, "InChI": "InChI=1S/C30H16FNO5SSe3/c1-35-17-9-13-12(8-14(17)31)24(33)22-23(25(13)34)30(41-29(22)20-4-3-7-39-20)21-11-18(36-2)28(40-21)19-10-16-26(37-19)27-15(32-16)5-6-38-27/h3-11,32H,1-2H3\n", "E_homo": -4.9679011123106545, "fold": 0, "KS_gap": 2.1527471711597412, "Unit": "Monomer", "dip": 4.980944815936502}

data:
  {"Val10": [-2.815153941150913, -2.6257626944213173, -1.6082745481981773, -1.2642682060781265, -0.9704124484009846, -0.6179161538413314, -0.30781519870764223, -0.0346400944090195, 0.25548770338278404, 0.29725718093018777], "Occ10": [-7.427184547034893, -7.331291622685023, -7.256106563099696, -6.851663732619526, -6.814411345152167, -6.637863872626072, -6.411791677535629, -6.2512172886058375, -5.998096975807174, -4.9679011123106545], "dipole": [4.232103167998799, -2.4230370573398, -1.0139060378444]}


unique_id: 3228eb29066c02ab4ba1362dbf629be2
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07556560705319464, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(s1)c1c(c2c(c(cn2C)C)s1)SC)F\t\n", "E_opt": 1.7455750386579894, "E_homo_TB": -4.982459203833692, "DeltaU": 0.2793520889261538, "KS_gap": 2.478195348011174, "Name": "A13-F_OCH3_CH3_F-Se_Se_S-D5-SCH3_CH3-NCH3_S-p1", "InChI": "InChI=1S/C31H21F2NO3S3Se2/c1-12-6-15-16(8-18(12)37-4)25(36)22-21(24(15)35)30(42-31(22)20-7-14(32)11-41-20)19-9-17(33)27(39-19)29-28(38-5)23-26(40-29)13(2)10-34(23)3/h6-11H,1-5H3\n", "D_homo": -0.1456625493884376, "E_homo": -5.273784302610567, "E_lumo_TB": -3.0629680336748253, "E_gap": 1.9194911701588664, "Energy": -208775.365105804, "CAN_SMILES": "COc1cc2c(cc1C)C(=O)c1c(C2=O)c([se]c1c1cc(c(s1)c1sc2c(c1SC)n(cc2C)C)F)c1[se]cc(c1)F\t\n", "E_lumo": -2.795588954599393, "V_oc": 1.1824592038336916, "Unit": "Monomer", "fold": 0, "D_lumo": 0.13368953953771623, "dip": 3.5584339906286906}

data:
  {"Val10": [-2.795588954599393, -2.7001042010398884, -1.5680561196541625, -1.225491980993403, -0.9051867561005764, -0.4313821026442939, -0.17913255419840957, 0.11200206487629558, 0.17921418835648267, 0.40577618839536433], "Occ10": [-7.289576567909667, -7.283562851598283, -7.033054831857958, -6.972291806865545, -6.747172010285956, -6.660313266096176, -6.592339223807306, -6.2028898670265615, -6.0074304812135315, -5.273784302610567], "dipole": [0.7147809140089999, -0.5793048355106, 3.4374331438129997]}


unique_id: 46b1edceb25e97411ebf003e4799f14d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04847237163105871, "SMILES": "c1(c2c(c([se]1)c1ccc[se]1)C(=O)c1c(C2=O)cc(c(c1)F)OC)c1cc(c([se]1)c1oc2c(c(c3c(c2C)c(co3)C)C)c1F)OC\t\n", "E_opt": 1.6048050964891445, "Energy": -250435.5389537249, "CAN_SMILES": "COc1cc([se]c1c1oc2c(c1F)c(C)c1c(c2C)c(C)co1)c1[se]c(c2c1C(=O)c1cc(OC)c(cc1C2=O)F)c1ccc[se]1\t\n", "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D8-CH3_F_CH3_CH3-O_O-p1", "E_lumo": -2.834392391070141, "InChI": "InChI=1S/C35H22F2O6Se3/c1-13-12-42-30-15(3)24-27(37)32(43-31(24)14(2)23(13)30)33-20(41-5)11-22(45-33)35-26-25(34(46-35)21-7-6-8-44-21)28(38)16-9-18(36)19(40-4)10-17(16)29(26)39/h6-12H,1-5H3\n", "E_homo": -5.152911325890328, "fold": 0, "KS_gap": 2.3185189348201867, "Unit": "Monomer", "dip": 2.8631375489772872}

data:
  {"Val10": [-2.834392391070141, -2.6827433367563422, -1.6646021172686174, -1.351671177988394, -1.0350667015948813, -0.7062715242624518, -0.3368769589816665, -0.026422255829660592, 0.21350053474718542, 0.3532037905962868], "Occ10": [-7.439674573220078, -7.2840254451606965, -7.271045614027074, -6.8957461779789995, -6.837513811886855, -6.6976472877216064, -6.523875376569998, -6.263326355386681, -5.925061615717772, -5.152911325890328], "dipole": [1.7918521358739998, 1.1542055877269999, 1.9117091852024]}


unique_id: 24e337b31483b2f3e78503b74e6aa908
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04468836854060538, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(s1)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(cs3)SC)c1cc(c(s1)C)F)C)F\t\n", "E_opt": 2.2407569569768384, "Energy": -258669.65972986192, "CAN_SMILES": "CSc1ccc(s1)c1c2c(SC)csc2c(c2c1n(C)c(c2C)c1sc(cc1F)c1[se]c(c2c1C(=O)c1c(C2=O)cc(c(c1)C)OC)c1[se]cc(c1)F)c1sc(c(c1)F)C\t\n", "Name": "A13-F_OCH3_CH3_F-Se_Se_S-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p1", "E_lumo": -2.9884632587401083, "InChI": "InChI=1S/C45H30F3NO3S6Se2/c1-17-10-21-22(12-25(17)52-5)41(51)37-36(40(21)50)44(60-45(37)30-11-20(46)16-59-30)28-14-24(48)42(58-28)38-18(2)32-34(27-13-23(47)19(3)56-27)43-35(29(53-6)15-55-43)33(39(32)49(38)4)26-8-9-31(54-7)57-26/h8-16H,1-7H3\n", "E_homo": -5.475665575525347, "fold": 3, "KS_gap": 2.4872023167852384, "Unit": "Monomer", "dip": 5.561214171574382}

data:
  {"Val10": [-2.9884632587401083, -2.853440361287198, -1.7333925011382176, -1.4166247564285588, -1.3145004246791085, -1.1295718452575085, -0.9470378678060531, -0.8406957712228259, -0.4702943846591391, -0.44452520209406327], "Occ10": [-6.9300053129836785, -6.823935330260696, -6.792179642770259, -6.73922628556684, -6.468772319870654, -6.408825636458974, -6.370920175727029, -6.028301614294222, -6.014831978212159, -5.475665575525347], "dipole": [-4.9710149101826, 2.3715245078561997, 0.7694058314696]}


unique_id: b7d1b5d5c46dd7208a77a203da41ddc3
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06299797572474253, "SMILES": "c1(c2c(c([se]1)c1ccc[se]1)C(=O)c1c(C2=O)cc(c(c1)F)OC)c1cc(c([se]1)c1sc2c3[se]ccc3[GeH2]c2c1)OC\t\n", "E_opt": 1.4932710674474947, "Energy": -371059.14527247596, "CAN_SMILES": "COc1cc([se]c1c1cc2c(s1)c1c([GeH2]2)cc[se]1)c1[se]c(c2c1C(=O)c1cc(OC)c(cc1C2=O)F)c1ccc[se]1\t\n", "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D6-Se_S-Ge-p1", "E_lumo": -2.9018766284105717, "InChI": "InChI=1S/C30H17FGeO4SSe4/c1-35-17-9-13-12(8-14(17)31)24(33)22-23(25(13)34)30(41-29(22)20-4-3-6-38-20)21-11-18(36-2)28(40-21)19-10-16-26(37-19)27-15(32-16)5-7-39-27/h3-11H,32H2,1-2H3\n", "E_homo": -5.153537187768888, "fold": 2, "KS_gap": 2.251660559358316, "Unit": "Monomer", "dip": 3.213507816116917}

data:
  {"Val10": [-2.9018766284105717, -2.697491907981549, -1.9073548919919976, -1.3536303977821484, -1.291724494576713, -0.9484528598793202, -0.5902421742545498, -0.42874259819993027, -0.12982552272225611, 0.12351248116460291], "Occ10": [-7.380761922477322, -7.320924084609738, -7.194880944544869, -6.89082091710859, -6.86227617316903, -6.844561560867166, -6.685973603117154, -6.533834743854916, -6.086806094246611, -5.153537187768888], "dipole": [3.204860843067, -0.164292107075, -0.168841832415]}


unique_id: c253e980aa694f35235b2eb1666a1f83
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03830215057951769, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(s1)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)c(cs3)OC)c2ccc(cc2)C)c1C)F\t\n", "E_opt": 1.9794215267465916, "E_homo_TB": -5.281321856539316, "DeltaU": 0.1468598503735099, "KS_gap": 2.52478124088489, "Name": "A13-F_OCH3_CH3_F-Se_Se_S-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p1", "InChI": "InChI=1S/C48H30F4O5S2Se2/c1-19-7-9-23(10-8-19)36-34-22(4)43(57-44(34)35(37-31(56-6)17-58-46(36)37)24-11-21(3)40(52)28(50)13-24)45-29(51)16-32(59-45)47-38-39(48(61-47)33-14-25(49)18-60-33)42(54)27-15-30(55-5)20(2)12-26(27)41(38)53/h7-18H,1-6H3\n", "D_homo": -0.07379727889808407, "E_homo": -5.428916414335484, "E_lumo_TB": -3.0502603164014457, "E_gap": 2.2310615401378704, "Energy": -223761.4523153111, "CAN_SMILES": "COc1cc2c(cc1C)C(=O)c1c(C2=O)c([se]c1c1cc(c(s1)c1oc2c(c1C)c(c1ccc(cc1)C)c1c(c2c2cc(C)c(c(c2)F)F)c(OC)cs1)F)c1[se]cc(c1)F\t\n", "E_lumo": -2.904135173450594, "V_oc": 1.481321856539316, "Unit": "Monomer", "fold": 0, "D_lumo": 0.07306257147542583, "dip": 5.312639135467497}

data:
  {"Val10": [-2.904135173450594, -2.786990156615693, -1.7328210620317062, -1.3248135399823435, -1.1072857201035518, -0.8058379857256116, -0.6551413299226657, -0.5634389590205481, -0.5052882270864754, -0.3841975592780411], "Occ10": [-7.156921061040878, -6.99014247609753, -6.957978617816729, -6.850221529160234, -6.787336016057922, -6.700477271868142, -6.627115375146447, -6.371899785623907, -5.864897241217896, -5.428916414335484], "dipole": [-1.5385915477355998, 1.5501814011464, -4.842913199353999]}


unique_id: ab9bbeaefd5c1732ab3f177c4f6c04fb
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08205500830247514, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cc(c(cc1)F)F)c1ccccc1)SC)C)c1c(c2c(c3c(c(co3)F)o2)s1)SC\t\n", "E_opt": 2.7115112140600104, "Energy": -80201.32363279653, "CAN_SMILES": "CSc1cc2nc(c3ccc(c(c3)F)F)c(nc2c(c1C)c1sc2c(c1SC)oc1c2occ1F)c1ccccc1\t\n", "Name": "A6-H_F_F_H_H_H_SCH3_CH3---D4-SCH3_F-O_O_S-p1", "E_lumo": -2.4088335250350617, "InChI": "InChI=1S/C31H19F3N2O2S3/c1-14-21(39-2)12-20-25(22(14)29-31(40-3)28-30(41-29)27-26(38-28)19(34)13-37-27)36-23(15-7-5-4-6-8-15)24(35-20)16-9-10-17(32)18(33)11-16/h4-13H,1-3H3\n", "E_homo": -5.826665243853661, "fold": 4, "KS_gap": 3.4178317188185994, "Unit": "Monomer", "dip": 3.724227364667129}

data:
  {"Val10": [-2.4088335250350617, -1.6699355489293934, -1.3411947943690126, -0.888642233397761, -0.6378620997971925, -0.4760087757242562, -0.25464415041602867, -0.2048473139914366, -0.05153836513015156, 0.05885822797070635], "Occ10": [-7.764360831262827, -7.371292360140843, -7.207670295976322, -7.173873754534059, -7.081708790069526, -7.074280081684875, -6.66526573835261, -6.324987356117898, -6.143024817772954, -5.826665243853661], "dipole": [-1.3283042592192, 3.4240300088057998, -0.6176534282855999]}


unique_id: ce69219dfdf18b1d906c5ca3f39f7904
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07249403483475203, "SMILES": "c1(c2c(c(o1)c1cc(co1)F)C(=O)c1c(C2=O)cc(cc1)OC)c1cc(c(s1)c1oc2c(c(c3c(c2OC)c(co3)C)F)c1F)OC\t\n", "E_opt": 1.6750703374564182, "E_homo_TB": -5.152584789258035, "DeltaU": 0.17137730918146543, "KS_gap": 2.4042075894109196, "Name": "A13-F_H_OCH3_OCH3-O_O_S-D8-OCH3_F_F_CH3-O_O-p1", "InChI": "InChI=1S/C34H19F3O9S/c1-12-10-44-30-20(12)31(42-4)32-23(24(30)36)25(37)33(46-32)34-18(41-3)9-19(47-34)29-22-21(28(45-29)17-7-13(35)11-43-17)26(38)15-6-5-14(40-2)8-16(15)27(22)39/h5-11H,1-4H3\n", "D_homo": -0.13785288159944464, "E_homo": -5.428290552456924, "E_lumo_TB": -3.0911318182100462, "E_gap": 2.0614529710479887, "Energy": -72993.5504696176, "CAN_SMILES": "COc1ccc2c(c1)C(=O)c1c(C2=O)c(oc1c1cc(c(s1)c1oc2c(c1F)c(F)c1c(c2OC)c(C)co1)OC)c1occ(c1)F\t\n", "E_lumo": -3.0240829630460047, "V_oc": 1.352584789258035, "Unit": "Monomer", "fold": 4, "D_lumo": 0.03352442758202079, "dip": 2.89265904258451}

data:
  {"Val10": [-3.0240829630460047, -2.6103610499315253, -1.5783692349573977, -1.0345768966464426, -0.7736469160587851, -0.04313004684862208, 0.055048633927294935, 0.13211127914830295, 0.48362796381107903, 0.5398738987234462], "Occ10": [-7.725176435387739, -7.610534866067079, -7.603160580454476, -7.252895619548822, -7.217983411279557, -6.922059588264564, -6.798655952644059, -6.534460605733477, -6.010913538624651, -5.428290552456924], "dipole": [-0.24220018041939997, 1.3716384867731999, 2.5352363343194]}


unique_id: 7cc04efeb3aca55d27193c8466225cff
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06195704615394974, "SMILES": "c1(c2c(c([se]1)c1ccc[se]1)C(=O)c1c(C2=O)cc(c(c1)F)OC)c1cc(c([se]1)c1c(c2c(c3c(cc2n1C)c(cs3)F)SC)SC)OC\t\n", "E_opt": 2.26861597399693, "Energy": -280354.5723739811, "CAN_SMILES": "COc1cc([se]c1c1n(C)c2c(c1SC)c(SC)c1c(c2)c(F)cs1)c1[se]c(c2c1C(=O)c1c(C2=O)cc(c(c1)OC)F)c1ccc[se]1\t\n", "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D8-H_SCH3_SCH3_F-NCH3_S-p1", "E_lumo": -2.91507415063239, "InChI": "InChI=1S/C35H23F2NO4S3Se3/c1-38-19-10-16-18(37)13-45-30(16)32(44-5)24(19)31(43-4)27(38)33-21(42-3)12-23(47-33)35-26-25(34(48-35)22-7-6-8-46-22)28(39)14-9-17(36)20(41-2)11-15(14)29(26)40/h6-13H,1-5H3\n", "E_homo": -5.5454083579058, "fold": 4, "KS_gap": 2.6303342072734104, "Unit": "Monomer", "dip": 3.44552195486008}

data:
  {"Val10": [-2.91507415063239, -2.7192065940289942, -1.7495832758227163, -1.445768150860656, -1.36560340763287, -0.9787663439104654, -0.4714372628721625, -0.4040890824618536, -0.3180466798528044, -0.05374248739812531], "Occ10": [-7.101083296918876, -6.939638143636305, -6.913215887806644, -6.757321857273045, -6.603876851481637, -6.508065561289841, -6.418322410181477, -5.971375394731245, -5.935293096862934, -5.5454083579058], "dipole": [1.3686450725089998, 0.9088772805054, 3.0285927913638]}


unique_id: 640cf3446b3a77c78583bb8ffab7a3cb
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03686974803596682, "SMILES": "c1(c2c(c(o1)c1cc(co1)F)C(=O)c1c(C2=O)cc(cc1)OC)c1cc(c(s1)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(cs3)SC)c1cc(c(s1)C)F)C)OC\t\n", "E_opt": 2.0351422818785068, "Energy": -131409.5888513574, "CAN_SMILES": "COc1ccc2c(c1)C(=O)c1c(C2=O)c(oc1c1cc(c(s1)c1n(C)c2c(c1C)c(c1sc(c(c1)F)C)c1c(c2c2ccc(s2)SC)c(SC)cs1)OC)c1occ(c1)F\t\n", "Name": "A13-F_H_OCH3_OCH3-O_O_S-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p1", "E_lumo": -2.9566259370915984, "InChI": "InChI=1S/C45H31F2NO6S6/c1-18-32-34(28-14-24(47)19(2)58-28)45-35(30(55-6)17-57-45)33(27-10-11-31(56-7)59-27)39(32)48(3)38(18)44-26(52-5)15-29(60-44)43-37-36(42(54-43)25-12-20(46)16-53-25)40(49)22-9-8-21(51-4)13-23(22)41(37)50/h8-17H,1-7H3\n", "E_homo": -5.505870214012394, "fold": 2, "KS_gap": 2.549244276920796, "Unit": "Monomer", "dip": 4.304321519218801}

data:
  {"Val10": [-2.9566259370915984, -2.5272302656270833, -1.6826160548167486, -1.2477236833753111, -1.1711508431027418, -0.9116630659743757, -0.81342996242641, -0.47780472720186445, -0.030449540961266945, 0.008353895509480742], "Occ10": [-6.903691902698116, -6.874793410740237, -6.79212521999821, -6.729919991546507, -6.486867891576858, -6.473833637671187, -6.366647988121204, -6.062914497317217, -5.929796396886013, -5.505870214012394], "dipole": [-0.008160021358399999, 3.4038665919624, 2.6345415880155993]}


unique_id: d3fd5a346ed536436d507705abdfc183
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03494312279874362, "SMILES": "c1(c2c(c([se]1)c1ccc[se]1)C(=O)c1c(C2=O)cc(c(c1)F)OC)c1cc(c([se]1)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(cs3)SC)c1cc(c(s1)C)F)C)OC\t\n", "E_opt": 2.244171985948924, "Energy": -312529.5897666357, "CAN_SMILES": "CSc1ccc(s1)c1c2c(SC)csc2c(c2c1n(C)c(c2C)c1[se]c(cc1OC)c1[se]c(c2c1C(=O)c1c(C2=O)cc(c(c1)OC)F)c1ccc[se]1)c1sc(c(c1)F)C\t\n", "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p1", "E_lumo": -2.8494674989276403, "InChI": "InChI=1S/C45H31F2NO4S5Se3/c1-18-32-34(27-15-22(46)19(2)56-27)42-35(28(53-6)17-55-42)33(26-10-11-31(54-7)57-26)39(32)48(3)38(18)43-25(52-5)16-30(59-43)45-37-36(44(60-45)29-9-8-12-58-29)40(49)20-13-23(47)24(51-4)14-21(20)41(37)50/h8-17H,1-7H3\n", "E_homo": -5.458576825102044, "fold": 0, "KS_gap": 2.609109326174404, "Unit": "Monomer", "dip": 4.345326201343385}

data:
  {"Val10": [-2.8494674989276403, -2.6493277547184193, -1.6644660603384955, -1.3221468241519556, -1.3108813103378676, -0.9107378788495473, -0.8620294978659299, -0.7961779436869612, -0.44343674665308863, -0.4158171898383558], "Occ10": [-6.860833969709737, -6.76739007010206, -6.6990894911808985, -6.423084402735742, -6.387655178132015, -6.262265111331732, -6.2125499090652125, -5.874911031274864, -5.705765055747397, -5.458576825102044], "dipole": [2.454323917203, -0.8956840937178, 3.4721612735856002]}


unique_id: c9d6623140f98adf94c70f012f432fcd
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03063231720186226, "SMILES": "c1(c2c(c(o1)c1cc(co1)F)C(=O)c1c(C2=O)cc(cc1)OC)c1cc(c(s1)c1c(c2c(c3c(c(c2n1C)c1cc(c(cc1)C)C)c(cs3)SC)c1cc(c(c(c1)F)SC)OC)OC)OC\t\n", "E_opt": 2.0661414928617887, "Energy": -120187.74394303204, "CAN_SMILES": "COc1ccc2c(c1)C(=O)c1c(C2=O)c(oc1c1cc(c(s1)c1n(C)c2c(c1OC)c(c1cc(F)c(c(c1)OC)SC)c1c(c2c2ccc(c(c2)C)C)c(SC)cs1)OC)c1occ(c1)F\t\n", "Name": "A13-F_H_OCH3_OCH3-O_O_S-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p1", "E_lumo": -2.8805973245395164, "InChI": "InChI=1S/C51H39F2NO8S4/c1-22-10-11-24(14-23(22)2)36-38-35(63-8)21-65-51(38)37(25-15-30(53)49(64-9)32(16-25)58-5)39-42(36)54(3)43(48(39)60-7)50-33(59-6)19-34(66-50)47-41-40(46(62-47)31-17-26(52)20-61-31)44(55)28-13-12-27(57-4)18-29(28)45(41)56/h10-21H,1-9H3\n", "E_homo": -5.342520263708119, "fold": 0, "KS_gap": 2.4619229391686024, "Unit": "Monomer", "dip": 5.622488597416566}

data:
  {"Val10": [-2.8805973245395164, -2.441840936282619, -1.4969527679724908, -1.1628785817513343, -0.9263572144275339, -0.7472790830011733, -0.5364996868564246, -0.5004718117601623, -0.46953246585045677, -0.1231859445323105], "Occ10": [-6.898195202721194, -6.847908561348163, -6.741131082588546, -6.710436639153059, -6.529018328528603, -6.273829950392087, -6.104765609022693, -6.037036469208044, -5.833114342341435, -5.342520263708119], "dipole": [3.6652762719513996, 1.604247134487, 3.9502555625983997]}


unique_id: 45216b993c1cae2c3cbd0690d5c4ad99
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06786446792992741, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1ccc(c(c1)C)F)c1ccc(c(c1)C)OC)OC)F)c1oc2c3sccc3[nH]c2c1\t\n", "E_opt": 2.3726532661821693, "Energy": -60453.38739275959, "CAN_SMILES": "COc1cc2nc(c3ccc(c(c3)C)F)c(nc2c(c1F)c1cc2c(o1)c1c([nH]2)ccs1)c1ccc(c(c1)C)OC\t\n", "Name": "A6-CH3_F_H_CH3_OCH3_H_OCH3_F---D7---S_O-p1", "E_lumo": -2.0951950897182043, "InChI": "InChI=1S/C32H23F2N3O3S/c1-15-11-17(5-7-19(15)33)28-29(18-6-8-23(38-3)16(2)12-18)37-30-21(36-28)13-25(39-4)27(34)26(30)24-14-22-31(40-24)32-20(35-22)9-10-41-32/h5-14,35H,1-4H3\n", "E_homo": -5.172013718879433, "fold": 2, "KS_gap": 3.0768186291612287, "Unit": "Monomer", "dip": 3.0171263376550175}

data:
  {"Val10": [-2.0951950897182043, -1.28217329808216, -0.9948754844368909, -0.5801467500395096, -0.14998915976631225, -0.13118609202347448, 0.11104966636544274, 0.32969315307123354, 0.39116367410027914, 0.9125066189411312], "Occ10": [-7.511703112026578, -7.202935514808083, -7.156050296688098, -6.875827443409165, -6.76975746068618, -6.655388005225764, -6.459193911990077, -6.105092145654986, -5.748568565963726, -5.172013718879433], "dipole": [1.7293183215597998, 1.4507739692609998, -2.001940151504]}


unique_id: 2a655f52b89f9d190a0fb495ad36097b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12197269845035875, "SMILES": "c1(c2c(c(o1)c1cc(co1)F)C(=O)c1c(C2=O)cc(cc1)OC)c1cc(c(s1)c1[se]c2c3occc3[SiH2]c2c1)OC\t\n", "E_opt": 1.4463640802132431, "E_homo_TB": -4.714726376739941, "DeltaU": 0.2832705285136634, "KS_gap": 2.2175919040558085, "Name": "A13-F_H_OCH3_OCH3-O_O_S-D6-O_Se-Si-p1", "InChI": "InChI=1S/C30H17FO7SSeSi/c1-34-13-3-4-14-15(8-13)25(33)23-22(24(14)32)26(16-7-12(31)11-37-16)38-27(23)18-9-17(35-2)29(39-18)19-10-21-30(40-19)28-20(41-21)5-6-36-28/h3-11H,41H2,1-2H3\n", "D_homo": -0.22520143073766352, "E_homo": -5.165129238215268, "E_lumo_TB": -3.0636755297114595, "E_gap": 1.6510508470284817, "Energy": -132509.4831372329, "CAN_SMILES": "COc1ccc2c(c1)C(=O)c1c(C2=O)c(oc1c1sc(c(c1)OC)c1cc2c([se]1)c1c([SiH2]2)cco1)c1occ(c1)F\t\n", "E_lumo": -2.9475373341594597, "V_oc": 0.9147263767399412, "Unit": "Monomer", "fold": 1, "D_lumo": 0.05806909777599989, "dip": 4.161750601426143}

data:
  {"Val10": [-2.9475373341594597, -2.5557477981806205, -1.718643929913011, -1.1281840645702659, -0.7495376280411957, -0.2512971499350315, -0.05926639876107185, 0.03553807014782362, 0.3072709709871549, 0.37004763854537015], "Occ10": [-7.79864717765353, -7.530451756997367, -7.488464588361768, -7.179914682231468, -7.148893702163688, -6.9275290768554605, -6.766437671591207, -6.687878400138859, -6.132929393557913, -5.165129238215268], "dipole": [3.1085894173963995, 2.7647132967865997, 0.11489251104119999]}


unique_id: d868dceee81ab8d4e0d54e9ce55bbd61
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04696404932020493, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cccc(c1)OC)c1cc(c(c(c1)OC)F)SC)SC)F)c1cc(c(c2c(ccn2C)F)s1)SC\t\n", "E_opt": 2.7170133563049603, "Energy": -95787.77993251027, "CAN_SMILES": "COc1cccc(c1)c1nc2cc(SC)c(c(c2nc1c1cc(OC)c(c(c1)SC)F)c1sc(c(c1)SC)c1c(F)ccn1C)F\t\n", "Name": "A6-OCH3_H_H_OCH3_F_SCH3_SCH3_F---D3-F_SCH3-NCH3_S-p1", "E_lumo": -2.529624867597228, "InChI": "InChI=1S/C34H28F3N3O2S4/c1-40-11-10-20(35)33(40)34-26(45-6)16-23(46-34)27-29(37)25(44-5)15-21-32(27)39-31(18-13-22(42-3)28(36)24(14-18)43-4)30(38-21)17-8-7-9-19(12-17)41-2/h7-16H,1-6H3\n", "E_homo": -5.880570999567932, "fold": 0, "KS_gap": 3.350946131970704, "Unit": "Monomer", "dip": 3.570153478104334}

data:
  {"Val10": [-2.529624867597228, -1.697691162674248, -1.2965681212890505, -0.7020809708146992, -0.5682553743468611, -0.4214499467453999, -0.2516781093393726, -0.17839784677575166, 0.05387854432824714, 0.3625372960026448], "Occ10": [-7.044619670918313, -7.024129497241964, -6.7508727587852695, -6.6606398027284675, -6.564692455606549, -6.434159436847659, -6.345287050092076, -6.3152456799211745, -5.966831093265176, -5.880570999567932], "dipole": [-2.6576643597267995, -2.0898088190732, -1.146959069881]}


unique_id: c768a7ee2e350166b9d0079db53023e0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1533866507710289, "SMILES": "c1(c2c(c(o1)c1cc(co1)F)C(=O)c1c(C2=O)cc(cc1)OC)c1cc(c(s1)c1[se]c2c3[se]ccc3[nH]c2c1)OC\t\n", "E_opt": 1.4518090785422828, "Energy": -189408.27439862108, "CAN_SMILES": "COc1ccc2c(c1)C(=O)c1c(C2=O)c(oc1c1sc(c(c1)OC)c1cc2c([se]1)c1c([nH]2)cc[se]1)c1occ(c1)F\t\n", "Name": "A13-F_H_OCH3_OCH3-O_O_S-D7---Se_Se-p1", "E_lumo": -2.867617493405893, "InChI": "InChI=1S/C30H16FNO6SSe2/c1-35-13-3-4-14-15(8-13)25(34)23-22(24(14)33)26(18-7-12(31)11-37-18)38-27(23)20-10-19(36-2)28(39-20)21-9-17-30(41-21)29-16(32-17)5-6-40-29/h3-11,32H,1-2H3\n", "E_homo": -5.052229197600169, "fold": 1, "KS_gap": 2.1846117041942756, "Unit": "Monomer", "dip": 7.230249642367491}

data:
  {"Val10": [-2.867617493405893, -2.4696509727995224, -1.4706121463009034, -1.0106308769449994, -0.8658118805233169, -0.61410655979792, -0.20016695559524544, -0.09779772137157587, 0.5326628814269887, 0.6045009405313183], "Occ10": [-7.479784156219995, -7.418204789646852, -7.17270366493501, -7.088620482119716, -6.8355545920931, -6.705320898580479, -6.639224441927291, -6.066887359676775, -5.942504114159392, -5.052229197600169], "dipole": [5.2794537538858, 4.9395409778138, 0.0693749236732]}


unique_id: a734376a6ac5e3c87d91417e24fe5a63
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06733309853300168, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cccc(c1)OC)c1cc(c(c(c1)OC)F)SC)SC)F)c1ccc(c2c(cco2)OC)s1\t\n", "E_opt": 2.1599037656997098, "E_homo_TB": -4.567839314980406, "DeltaU": 0.49293425783141265, "KS_gap": 2.8081061921706016, "Name": "A6-OCH3_H_H_OCH3_F_SCH3_SCH3_F---D3-OCH3_H-O_S-p1", "InChI": "InChI=1S/C33H26F2N2O4S3/c1-38-19-8-6-7-17(13-19)30-31(18-14-22(40-3)28(34)25(15-18)42-4)37-32-20(36-30)16-26(43-5)29(35)27(32)23-9-10-24(44-23)33-21(39-2)11-12-41-33/h6-16H,1-5H3\n", "D_homo": -0.3112982561187616, "E_homo": -5.19043582721793, "E_lumo_TB": -2.74560163847263, "E_gap": 1.8222376765077763, "Energy": -83768.40993729458, "CAN_SMILES": "COc1cccc(c1)c1nc2cc(SC)c(c(c2nc1c1cc(OC)c(c(c1)SC)F)c1ccc(s1)c1occc1OC)F\t\n", "E_lumo": -2.382329635047328, "V_oc": 0.7678393149804064, "Unit": "Monomer", "fold": 2, "D_lumo": 0.18163600171265104, "dip": 3.514926193617725}

data:
  {"Val10": [-2.382329635047328, -1.5924103101459712, -1.3173848315976913, -0.8900844368570526, -0.47848501185247355, -0.3094750932551286, -0.15271029836874897, -0.08177021500322357, 0.5237919695830451, 0.5725275619526868], "Occ10": [-7.3892246635309, -7.102906459782509, -7.01449666658934, -6.765430850308306, -6.74009704991962, -6.588720109466065, -6.370648061866786, -6.243897425765283, -6.123024449045044, -5.19043582721793], "dipole": [2.0799590449739997, -2.8158359424338, -0.3155066768054]}


unique_id: af15f185fdd4276f70365b3c3331eea1
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06440552998191865, "SMILES": "c1(c2c(c([se]1)c1ccc[se]1)C(=O)c1c(C2=O)cc(c(c1)F)OC)c1cc(c([se]1)c1cc(c(c2cccs2)s1)SC)OC\t\n", "E_opt": 1.606206482858397, "E_homo_TB": -4.908226542759218, "DeltaU": 0.2836514879180041, "KS_gap": 2.383064342469986, "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D3-H_SCH3-S_S-p1", "InChI": "InChI=1S/C31H19FO4S3Se3/c1-35-17-11-15-14(10-16(17)32)26(33)24-25(27(15)34)31(42-30(24)22-7-5-9-40-22)23-12-18(36-2)29(41-23)21-13-20(37-3)28(39-21)19-6-4-8-38-19/h4-13H,1-3H3\n", "D_homo": -0.1828060913116989, "E_homo": -5.273838725382616, "E_lumo_TB": -3.09246517612524, "E_gap": 1.815761366633978, "Energy": -271931.54011506145, "CAN_SMILES": "COc1cc([se]c1c1cc(c(s1)c1cccs1)SC)c1[se]c(c2c1C(=O)c1cc(OC)c(cc1C2=O)F)c1ccc[se]1\t\n", "E_lumo": -2.8907743829126296, "V_oc": 1.108226542759218, "Unit": "Monomer", "fold": 4, "D_lumo": 0.1008453966063052, "dip": 1.896930975507229}

data:
  {"Val10": [-2.8907743829126296, -2.738826003352563, -1.8244962215477993, -1.4103117148709055, -1.2528666353339166, -0.9627388375421131, -0.46836237625140903, -0.22544633321188262, -0.10547133223044744, 0.1653908042561041], "Occ10": [-7.323237052421809, -7.116403307250595, -7.0940899707106135, -6.932291069409726, -6.87492946767036, -6.73536226875138, -6.548828217554342, -6.347463960974025, -6.11140518721264, -5.273838725382616], "dipole": [0.13762817483659998, 0.28609613383939997, 1.8701750221656]}


unique_id: 43698dd5efe9b2588dacfd4a3cbb9af6
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05580691244742864, "SMILES": "c12c(ccc3c1[NH]([C](C(=N3)c1cc(c(c(c1)SC)OC)SC)c1cc(ccc1)F)Cc1cc(c3cccs3)oc21)F\t\n", "E_opt": 2.0717606440739473, "Energy": -78601.78573818479, "CAN_SMILES": "COc1c(SC)cc(cc1SC)C1=Nc2ccc(c3c2[NH]([C]1c1cccc(c1)F)Cc1c3oc(c1)c1cccs1)F\t\n", "Name": "A6-SCH3_OCH3_SCH3_H_H_F_H_F---D2-CH3_H-S_O-p1", "E_lumo": -2.081589396706021, "InChI": "InChI=1S/C32H24F2N2O2S3/c1-37-32-25(39-2)14-18(15-26(32)40-3)28-29(17-6-4-7-20(33)12-17)36-16-19-13-23(24-8-5-11-41-24)38-31(19)27-21(34)9-10-22(35-28)30(27)36/h4-15,36H,16H2,1-3H3\n", "E_homo": -4.871219057766078, "fold": 0, "KS_gap": 2.789629661060057, "Unit": "Monomer", "dip": 4.285514451998176}

data:
  {"Val10": [-2.081589396706021, -1.3650319685263583, -1.1317759675254824, -0.9058126179791367, -0.7624086136307214, -0.5584592753780889, -0.25453530487193116, 0.040245639930039157, 0.35630588860306467, 0.3873812914428921], "Occ10": [-7.360190114642901, -7.322638401929274, -7.2664468897889565, -7.18777877279251, -6.769975151774376, -6.44058132394941, -6.019920507398717, -5.864298590725361, -5.838284505686065, -4.871219057766078], "dipole": [4.227510741325999, -0.6342289164753999, -0.3025569892846]}


unique_id: 3540a2bfec18b640cb744bef85d4cebe
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06854790689734218, "SMILES": "c1(c2c(c([se]1)c1ccc[se]1)C(=O)c1c(C2=O)cc(c(c1)F)OC)c1cc(c([se]1)c1cc2c(c3c(c(co3)F)s2)s1)OC\t\n", "E_opt": 1.5876319907256402, "Energy": -264741.1290161882, "CAN_SMILES": "COc1cc([se]c1c1cc2c(s1)c1c(s2)c(co1)F)c1[se]c(c2c1C(=O)c1c(C2=O)cc(c(c1)OC)F)c1ccc[se]1\t\n", "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D4-H_F-O_S_S-p1", "E_lumo": -2.98903469784662, "InChI": "InChI=1S/C30H14F2O5S2Se3/c1-35-15-7-12-11(6-13(15)31)23(33)21-22(24(12)34)30(42-29(21)19-4-3-5-40-19)20-8-16(36-2)28(41-20)18-9-17-27(39-18)25-26(38-17)14(32)10-37-25/h3-10H,1-2H3\n", "E_homo": -5.34009845035195, "fold": 0, "KS_gap": 2.35106375250533, "Unit": "Monomer", "dip": 1.872376920657312}

data:
  {"Val10": [-2.98903469784662, -2.775860699731727, -1.868850780767518, -1.4083252836911266, -1.200430294464961, -0.8547640577974239, -0.4557362931361026, -0.23170495199748709, -0.11393407328402565, 0.1295261974759881], "Occ10": [-7.57265661672116, -7.469552675074833, -7.405279381285278, -7.0105782270018295, -6.93294414267431, -6.757049743412801, -6.662163640345832, -6.548882640326391, -6.194345491814911, -5.34009845035195], "dipole": [0.8860302882351999, 1.4357403041948, 0.8120316744133999]}


unique_id: d19d7d6cc7686bd400070fb052ebdbc2
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04119491518609929, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cc(c(cc1)F)F)c1ccccc1)SC)C)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)c(cs3)OC)c2ccc(cc2)C)c1C\t\n", "E_opt": 2.6662777270685183, "Energy": -89965.04319101467, "CAN_SMILES": "CSc1cc2nc(c3ccc(c(c3)F)F)c(nc2c(c1C)c1oc2c(c1C)c(c1ccc(cc1)C)c1c(c2c2cc(C)c(c(c2)F)F)c(OC)cs1)c1ccccc1\t\n", "Name": "A6-H_F_F_H_H_H_SCH3_CH3---D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p1", "E_lumo": -2.43212647147192, "InChI": "InChI=1S/C48H34F4N2O2S2/c1-23-12-14-27(15-13-23)40-37-26(4)46(56-47(37)39(41-35(55-5)22-58-48(40)41)30-18-24(2)42(52)33(51)20-30)38-25(3)36(57-6)21-34-45(38)54-43(28-10-8-7-9-11-28)44(53-34)29-16-17-31(49)32(50)19-29/h7-22H,1-6H3\n", "E_homo": -5.3593913230432255, "fold": 3, "KS_gap": 2.9272648515713056, "Unit": "Monomer", "dip": 3.660506133532998}

data:
  {"Val10": [-2.43212647147192, -1.6788880949314102, -1.3231808568208816, -0.9391465658589867, -0.6461343611486001, -0.58357538467858, -0.5035466983809158, -0.4618860663776096, -0.39461952012537377, -0.31105335364454195], "Occ10": [-7.114389664684791, -7.097164857331367, -6.903610268540043, -6.8667388404770255, -6.740858968728302, -6.706572622337599, -6.521861734004195, -6.244604921801916, -6.101146494681452, -5.3593913230432255], "dipole": [-0.6131268328342, 1.791877553334, -3.1324998761929996]}


unique_id: f4f414d366bf33b28435dcc55ff9d8ee
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09836475446824355, "SMILES": "c1(c2c(c([se]1)c1ccc[se]1)C(=O)c1c(C2=O)cc(c(c1)F)OC)C1=CC(=O)[C]([Se]1)c1c(c2c(c3c(c(co3)F)o2)s1)[S](C)C\t\n", "E_opt": 1.5467550466419198, "Energy": -267856.45043137943, "CAN_SMILES": "COc1cc2c(cc1F)C(=O)c1c(C2=O)c([se]c1c1ccc[se]1)C1=CC(=O)[C]([Se]1)c1sc2c(c1[S](C)C)oc1c2occ1F\t\n", "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D4-SCH3_F-O_O_S-p1", "E_lumo": -2.762336640877616, "InChI": "InChI=1S/C31H16F2O6S2Se3/c1-37-16-8-12-11(7-13(16)32)21(35)19-20(22(12)36)31(44-30(19)17-5-4-6-42-17)18-9-15(34)29(43-18)27-28(41(2)3)25-26(40-27)24-23(39-25)14(33)10-38-24/h4-10H,1-3H3\n", "E_homo": -4.923437707546839, "fold": 1, "KS_gap": 2.1611010666692225, "Unit": "Monomer", "dip": 4.200328957611253}

data:
  {"Val10": [-2.762336640877616, -2.5977349668162186, -1.7727129539434283, -1.308459496981699, -1.0227671551118673, -0.7792796729658291, -0.7245847870568509, -0.46357317231112033, -0.2716512666812582, -0.20400376102468123], "Occ10": [-7.352734194872224, -7.2021735959994, -7.1531658897695145, -6.8550651558725715, -6.755144946391095, -6.648013719613161, -6.582651970382631, -6.085336679401295, -5.823046129512419, -4.923437707546839], "dipole": [2.9582741174008, 2.5768836050531996, -1.5003494541179998]}


unique_id: 68b4fe3f0623cade8b44f7f5e390d8c7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.060482515609702726, "SMILES": "c1(c(ccc2c1nc(c(n2)c1cc(c(c(c1)SC)OC)SC)c1cc(ccc1)F)F)c1cc(c(c2cccs2)s1)SC\t\n", "E_opt": 2.1684753522713436, "E_homo_TB": -4.991575018151854, "DeltaU": 0.3903473325195477, "KS_gap": 2.7757246428016047, "Name": "A6-SCH3_OCH3_SCH3_H_H_F_H_F---D3-H_SCH3-S_S-p1", "InChI": "InChI=1S/C32H24F2N2OS5/c1-37-31-24(38-2)14-18(15-25(31)39-3)29-28(17-7-5-8-19(33)13-17)36-30-21(35-29)11-10-20(34)27(30)23-16-26(40-4)32(42-23)22-9-6-12-41-22/h5-16H,1-4H3\n", "D_homo": -0.23301109852665647, "E_homo": -5.457597215205167, "E_lumo_TB": -2.996545040389345, "E_gap": 1.9950299777625093, "Energy": -98228.2976824938, "CAN_SMILES": "CSc1cc(cc(c1OC)SC)c1nc2ccc(c(c2nc1c1cccc(c1)F)c1cc(c(s1)c1cccs1)SC)F\t\n", "E_lumo": -2.6818725724035626, "V_oc": 1.1915750181518543, "Unit": "Monomer", "fold": 4, "D_lumo": 0.1573362339928912, "dip": 3.3520624919965685}

data:
  {"Val10": [-2.6818725724035626, -1.8497755991644365, -1.5783148121853487, -1.049053354011406, -0.7363401058193776, -0.692720254022317, -0.5015058444290883, -0.4003883339625396, 0.06057254529024149, 0.37029254101958947], "Occ10": [-7.518995763481108, -7.458151104330622, -7.258147417051524, -6.981706946429977, -6.952209803979564, -6.797812399677303, -6.266129128147192, -6.20792397344107, -6.058914423571634, -5.457597215205167], "dipole": [-1.4420801812425998, -2.7992152111652, -1.1494006710885998]}


unique_id: f9763c5d1a11073da5eead4e126074a7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.11196774813294105, "SMILES": "c1(c2c(c([se]1)c1ccc[se]1)C(=O)c1c(C2=O)cc(c(c1)F)OC)C1=CC(=O)[C]([Se]1)C1=C(c2c(c(cs2)F)[S@]1C)F\t\n", "E_opt": 1.248673360736575, "E_homo_TB": -4.79091825760817, "DeltaU": 0.3090124996927148, "KS_gap": 2.155060138971813, "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D5-F_F-S_S-p1", "InChI": "InChI=1S/C28H13F3O4S2Se3/c1-35-15-7-11-10(6-12(15)29)21(33)18-19(22(11)34)28(40-27(18)16-4-3-5-38-16)17-8-14(32)26(39-17)25-20(31)23-24(37(25)2)13(30)9-36-23/h3-9H,1-2H3\n", "D_homo": -0.14144478455466114, "E_homo": -5.073807826717492, "E_lumo_TB": -3.2538831180217866, "E_gap": 1.5370351395863833, "Energy": -263319.59751895856, "CAN_SMILES": "COc1cc2c(cc1F)C(=O)c1c(C2=O)c([se]c1c1ccc[se]1)C1=CC(=O)[C]([Se]1)C1=C(F)c2c([S@]1C)c(F)cs2\t\n", "E_lumo": -2.9187476877456793, "V_oc": 0.9909182576081699, "Unit": "Monomer", "fold": 2, "D_lumo": 0.16756771513805369, "dip": 6.051245568876952}

data:
  {"Val10": [-2.9187476877456793, -2.693328565919821, -2.169917555741117, -1.3318612889626549, -1.2407031457810245, -1.0423593530494115, -0.7855382917514336, -0.5859155638766754, -0.3411491465874921, -0.2940462373793124], "Occ10": [-7.507811883825093, -7.43096692969228, -7.294474617394054, -7.230310169148595, -7.065681283701173, -6.835445746549002, -6.670898495259654, -6.405968440926415, -5.978722468957824, -5.073807826717492], "dipole": [5.6406986416119995, -0.5648440799928, -2.116847404672]}


unique_id: a0e340df8ee01204ea98d5f29ac74ac1
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0537892469745707, "SMILES": "c1(c(ccc2c1nc(c(n2)c1cc(c(c(c1)SC)OC)SC)c1cc(ccc1)F)F)c1c(c2c(cco2)n1C)OC\t\n", "E_opt": 2.3309164422826143, "E_homo_TB": -4.856388852382798, "DeltaU": 0.24713380787330275, "KS_gap": 2.834882196018579, "Name": "A6-SCH3_OCH3_SCH3_H_H_F_H_F---D5-OCH3_H-O_NCH3-p1", "InChI": "InChI=1S/C31H25F2N3O3S2/c1-36-21-11-12-39-29(21)31(38-3)28(36)24-19(33)9-10-20-27(24)35-25(16-7-6-8-18(32)13-16)26(34-20)17-14-22(40-4)30(37-2)23(15-17)41-5/h6-15H,1-5H3\n", "D_homo": -0.16277851119776443, "E_homo": -5.181945874778327, "E_lumo_TB": -2.5157742721108245, "E_gap": 2.3406145802719736, "Energy": -70284.07753803216, "CAN_SMILES": "COc1c(SC)cc(cc1SC)c1nc2ccc(c(c2nc1c1cccc(c1)F)c1n(C)c2c(c1OC)occ2)F\t\n", "E_lumo": -2.347063678759748, "V_oc": 1.056388852382798, "Unit": "Monomer", "fold": 2, "D_lumo": 0.08435529667553832, "dip": 1.6645414882938376}

data:
  {"Val10": [-2.347063678759748, -1.6366832352076166, -1.0012973715386415, -0.7194146237122212, -0.48441709400578564, -0.41189875025084693, -0.1325194499386685, 0.13355348260759442, 0.5089345528137406, 0.8051304896889779], "Occ10": [-7.553690280662176, -7.34965930825147, -7.1291382359099975, -6.948481844094225, -6.902984406661483, -6.490976810866538, -6.24792471089689, -6.0720847344074285, -6.026478451430589, -5.181945874778327], "dipole": [-1.5655236341769998, 0.44232328085639994, -0.35239783242399997]}


unique_id: 3883baf891d2b9fc5458140c23400e30
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05298565943654516, "SMILES": "c1(c(ccc2c1nc(c(n2)c1cc(c(c(c1)SC)OC)SC)c1cc(ccc1)F)F)c1sc2c(c(c3c(c2OC)c(cn3C)C)OC)c1C\t\n", "E_opt": 2.6517740583221894, "E_homo_TB": -4.916526015496648, "DeltaU": 0.08601519122302559, "KS_gap": 2.43879326104789, "Name": "A6-SCH3_OCH3_SCH3_H_H_F_H_F---D8-OCH3_CH3_OCH3_CH3-S_NCH3-p1", "InChI": "InChI=1S/C38H33F2N3O3S3/c1-18-17-43(3)33-27(18)36(46-6)38-28(35(33)45-5)19(2)37(49-38)29-23(40)12-13-24-32(29)42-30(20-10-9-11-22(39)14-20)31(41-24)21-15-25(47-7)34(44-4)26(16-21)48-8/h9-17H,1-8H3\n", "D_homo": -0.00021769108819569283, "E_homo": -4.916961397673039, "E_lumo_TB": -2.649763136894809, "E_gap": 2.266762878601839, "Energy": -88513.01758057346, "CAN_SMILES": "COc1c(SC)cc(cc1SC)c1nc2ccc(c(c2nc1c1cccc(c1)F)c1sc2c(c1C)c(OC)c1c(c2OC)c(C)cn1C)F\t\n", "E_lumo": -2.478168136625149, "V_oc": 1.1165260154966477, "Unit": "Monomer", "fold": 2, "D_lumo": 0.0857975001348299, "dip": 4.464241351246837}

data:
  {"Val10": [-2.478168136625149, -1.7541003659027614, -1.0954487671829523, -0.8933498031799766, -0.6802846506091811, -0.5841196123990672, -0.4019393829659285, -0.20604461497650875, 0.2745628849858655, 0.4388652338009949], "Occ10": [-7.306148301998507, -7.266147564542687, -7.090960661317811, -6.900018365584826, -6.58314177533107, -6.362375800515378, -6.323245827412338, -6.147705176169145, -5.859835923417364, -4.916961397673039], "dipole": [-1.582863425389, -1.8338255126196, 3.7498104229431997]}


unique_id: 7da4cb707edf0a01dd1805d2fda28a0f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04517863811480268, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1cc2c(c3c(c(co3)F)o2)s1\t\n", "E_opt": 2.1105178211728344, "Energy": -121603.75730859711, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3sc4c(c3)oc3c4occ3F)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D4-H_F-O_O_S-p1", "E_lumo": -2.6734098313499843, "InChI": "InChI=1S/C45H37F2N3O5S5/c1-20-12-22(13-21(2)34(20)47)35-36(23-14-24(51-4)16-25(15-23)56-6)48-37-32(28-11-10-27(54-28)31-17-29-43(60-31)41-40(55-29)26(46)19-53-41)44(58-8)45(59-9)33(38(37)49-35)39-42(57-7)30(52-5)18-50(39)3/h10-19H,1-9H3\n", "E_homo": -5.3818679278993535, "fold": 2, "KS_gap": 2.708458096549369, "Unit": "Monomer", "dip": 3.1807805267151075}

data:
  {"Val10": [-2.6734098313499843, -1.8784019772620706, -1.8554899902295536, -0.8731317433638717, -0.760150068590699, -0.6502432804382796, -0.44746403178469496, -0.1467782162154369, -0.07673610858871563, 0.16675137355732247], "Occ10": [-6.80956771843983, -6.725294055922364, -6.488065192561931, -6.366076549014692, -6.321613144250876, -6.1126024881977115, -6.034941192484167, -5.981443607560261, -5.626498288258415, -5.3818679278993535], "dipole": [-0.6002658522488, -3.1169459157205996, 0.2041906565608]}


unique_id: 6c86bb791485390e218665459ba8dc18
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04125495825527293, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1cc(c(c2cccs2)s1)SC\t\n", "E_opt": 2.1549839470826555, "Energy": -137583.47491291992, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3cc(c(s3)c3cccs3)SC)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D3-H_SCH3-S_S-p1", "E_lumo": -2.5788774763013325, "InChI": "InChI=1S/C46H42FN3O3S7/c1-23-16-25(17-24(2)37(23)47)38-39(26-18-27(51-4)20-28(19-26)54-6)48-40-35(30-14-13-29(53-30)33-21-34(55-7)44(60-33)32-12-11-15-59-32)45(57-9)46(58-10)36(41(40)49-38)42-43(56-8)31(52-5)22-50(42)3/h11-22H,1-10H3\n", "E_homo": -5.374466430900725, "fold": 0, "KS_gap": 2.7955889545993924, "Unit": "Monomer", "dip": 5.409006052751246}

data:
  {"Val10": [-2.5788774763013325, -1.908933152381411, -1.7825906870702737, -0.9822766127076087, -0.636555953268023, -0.5861876777369192, -0.5419963868333468, -0.3716803217068322, -0.24316094551374567, -0.07423266107447384], "Occ10": [-6.654979834435399, -6.50463692665077, -6.339463813482862, -6.2593262816410995, -6.208332144231435, -6.02043752373318, -5.988627413470694, -5.905115669761911, -5.539530698524537, -5.374466430900725], "dipole": [3.1456246900131997, -4.3173418909818, 0.8502651260945999]}


unique_id: ece27c46a4bbd342654f2776b98c15ff
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06858804928619104, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1ccc(c(c1)SC)OC)SC)OC)c1ccc(c2cc(cn2C)OC)n1C\t\n", "E_opt": 2.4392640180158196, "Energy": -87944.82157874976, "CAN_SMILES": "COc1c(SC)cc2c(c1c1ccc(n1C)c1cc(cn1C)OC)nc(c(n2)c1cc(F)c(c(c1)F)SC)c1ccc(c(c1)SC)OC\t\n", "Name": "A6-F_SCH3_F_SCH3_OCH3_H_SCH3_OCH3---D1-H_OCH3-NCH3_NCH3-p1", "E_lumo": -2.2914980284979896, "InChI": "InChI=1S/C36H34F2N4O3S3/c1-41-18-21(43-3)16-27(41)25-10-11-26(42(25)2)31-34-24(17-30(47-7)35(31)45-5)39-33(20-13-22(37)36(48-8)23(38)14-20)32(40-34)19-9-12-28(44-4)29(15-19)46-6/h9-18H,1-8H3\n", "E_homo": -5.006432434921159, "fold": 1, "KS_gap": 2.7149344064231693, "Unit": "Monomer", "dip": 2.8708787443882415}

data:
  {"Val10": [-2.2914980284979896, -1.6246013798127976, -0.7463811072623691, -0.6174535602789171, -0.41981726358393784, -0.3751633791179512, -0.07428708384652256, 0.13790730437149318, 0.2791616092239836, 0.48765524894268536], "Occ10": [-7.025326798227038, -6.838956015346147, -6.725484535624535, -6.634190335512782, -6.527412856753166, -6.249366914356181, -6.034315330605607, -5.905932011342642, -5.694826078565601, -5.006432434921159], "dipole": [2.2834685136068, 1.188962693404, -1.2704660664654]}


unique_id: 4ce2204347ae7de250d96503f810be37
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06936164413226747, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1ccc(c(c1)SC)OC)SC)OC)c1cc(c(c2c(ccs2)SC)o1)C\t\n", "E_opt": 2.3361029324732954, "Energy": -105533.25714896942, "CAN_SMILES": "CSc1cc2nc(c3cc(F)c(c(c3)F)SC)c(nc2c(c1OC)c1oc(c(c1)C)c1sccc1SC)c1ccc(c(c1)SC)OC\t\n", "Name": "A6-F_SCH3_F_SCH3_OCH3_H_SCH3_OCH3---D3-SCH3_CH3-S_O-p1", "E_lumo": -2.515801483496849, "InChI": "InChI=1S/C35H30F2N2O3S5/c1-17-12-24(42-32(17)35-25(43-4)10-11-47-35)28-31-22(16-27(45-6)33(28)41-3)38-30(19-13-20(36)34(46-7)21(37)14-19)29(39-31)18-8-9-23(40-2)26(15-18)44-5/h8-16H,1-7H3\n", "E_homo": -5.617001514535911, "fold": 2, "KS_gap": 3.101200031039062, "Unit": "Monomer", "dip": 3.620467774651566}

data:
  {"Val10": [-2.515801483496849, -1.8106456260613963, -1.4068014460737621, -0.8274982490010079, -0.7406122934252033, -0.560391283785819, -0.4588656025289048, -0.2513787840931046, 0.14307746771612295, 0.22784093518202694], "Occ10": [-7.244160764634999, -7.207153279641859, -7.12739670720444, -6.9520737470494405, -6.716395932692396, -6.379791087570974, -6.324769665029702, -6.200985070004856, -5.8323796349187775, -5.617001514535911], "dipole": [3.507470954843, -0.6029550195168, -0.664740289634]}


unique_id: 1b817544afe05009115a1f2f1a466e33
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05613844163170193, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1ccc(c(c1)SC)OC)SC)OC)c1c(c2c(cco2)n1C)OC\t\n", "E_opt": 2.35878634385881, "E_homo_TB": -4.728495338068272, "DeltaU": 0.35369359554472535, "KS_gap": 2.8746924537722287, "Name": "A6-F_SCH3_F_SCH3_OCH3_H_SCH3_OCH3---D5-OCH3_H-O_NCH3-p1", "InChI": "InChI=1S/C33H29F2N3O4S3/c1-38-21-10-11-42-30(21)32(41-4)29(38)25-28-20(15-24(44-6)31(25)40-3)36-27(17-12-18(34)33(45-7)19(35)13-17)26(37-28)16-8-9-22(39-2)23(14-16)43-5/h8-15H,1-7H3\n", "D_homo": -0.23790914801104268, "E_homo": -5.204313634090357, "E_lumo_TB": -2.5611900753854937, "E_gap": 2.167305262682778, "Energy": -85307.45168802461, "CAN_SMILES": "CSc1cc(ccc1OC)c1nc2c(nc1c1cc(F)c(c(c1)F)SC)cc(c(c2c1c(OC)c2c(n1C)cco2)OC)SC\t\n", "E_lumo": -2.3296211803181284, "V_oc": 0.9284953380682717, "Unit": "Monomer", "fold": 4, "D_lumo": 0.11578444753368267, "dip": 5.3187777380616765}

data:
  {"Val10": [-2.3296211803181284, -1.6811466399714328, -0.7195234692563186, -0.6109500390190934, -0.45723291936744276, -0.2637327533481673, -0.07189248187637826, 0.0992671362168917, 0.5080365770749364, 0.5432481105904676], "Occ10": [-7.423565432693652, -7.154145499666392, -7.033408579876275, -6.854820253398353, -6.5374266468101325, -6.3018576779971855, -6.098724681325284, -6.037281371682263, -5.590552047320226, -5.204313634090357], "dipole": [3.9922574068991996, 3.3786206998173998, 0.9675740750579999]}


unique_id: f6e89fbf01e3790c4962c665d6c37199
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.045828620380234206, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1ccc(c(c1)SC)OC)SC)OC)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(cs3)SC)c1cc(c(s1)C)F)C\t\n", "E_opt": 2.337610443268204, "Energy": -153849.71727718014, "CAN_SMILES": "CSc1ccc(s1)c1c2c(SC)csc2c(c2c1n(C)c(c2C)c1c(OC)c(SC)cc2c1nc(c1ccc(c(c1)SC)OC)c(n2)c1cc(F)c(c(c1)F)SC)c1cc(c(s1)C)F\t\n", "Name": "A6-F_SCH3_F_SCH3_OCH3_H_SCH3_OCH3---D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p1", "E_lumo": -2.5998574549261195, "InChI": "InChI=1S/C48H40F3N3O2S8/c1-21-36-38(32-18-25(49)22(2)63-32)48-39(34(59-8)20-62-48)37(30-13-14-35(60-9)64-30)45(36)54(3)44(21)40-43-28(19-33(58-7)46(40)56-5)52-42(24-15-26(50)47(61-10)27(51)16-24)41(53-43)23-11-12-29(55-4)31(17-23)57-6/h11-20H,1-10H3\n", "E_homo": -5.114189523577653, "fold": 3, "KS_gap": 2.5143320686515334, "Unit": "Monomer", "dip": 2.732731946885168}

data:
  {"Val10": [-2.5998574549261195, -1.9201714548094746, -1.3988285099686226, -1.1182246972853476, -0.8367229088632683, -0.7766401685214656, -0.7472518716151488, -0.5615613733848668, -0.46558681487692355, -0.24729707618944952], "Occ10": [-6.74608355484498, -6.737702447949475, -6.431193395771003, -6.341069285258298, -6.32574927492658, -6.265666534584777, -6.055485788932565, -5.909170166279542, -5.822229787931688, -5.114189523577653], "dipole": [0.7971428888692, -1.000910344721, 2.4146564124285996]}


unique_id: d4cc17e8636be5e14c02ecbb1b61075f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0666073510970841, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1ccc(c(c1)SC)OC)SC)OC)c1[se]c2c3[se]ccc3[nH]c2c1\t\n", "E_opt": 1.8551825015747454, "E_homo_TB": -4.443347223918928, "DeltaU": 0.6049091113216836, "KS_gap": 2.6115311395305727, "Name": "A6-F_SCH3_F_SCH3_OCH3_H_SCH3_OCH3---D7---Se_Se-p1", "InChI": "InChI=1S/C33H25F2N3O2S3Se2/c1-39-22-7-6-15(12-23(22)41-3)27-28(16-10-17(34)31(43-5)18(35)11-16)37-20-13-24(42-4)30(40-2)26(29(20)38-27)25-14-21-33(45-25)32-19(36-21)8-9-44-32/h6-14,36H,1-5H3\n", "D_homo": -0.3678707276634201, "E_homo": -5.179088679245768, "E_lumo_TB": -3.0416343070317224, "E_gap": 1.4017129168872056, "Energy": -211848.18726944944, "CAN_SMILES": "COc1c(SC)cc2c(c1c1cc3c([se]1)c1c([nH]3)cc[se]1)nc(c(n2)c1cc(F)c(c(c1)F)SC)c1ccc(c(c1)SC)OC\t\n", "E_lumo": -2.5675575397151955, "V_oc": 0.643347223918928, "Unit": "Monomer", "fold": 1, "D_lumo": 0.23703838365826346, "dip": 4.851675379694132}

data:
  {"Val10": [-2.5675575397151955, -1.7556786262921744, -1.3328681102455562, -0.7451293835052483, -0.5975348257090802, -0.41976284081188914, -0.38514995778889394, -0.2809847720876162, -0.1667241621712981, 0.4479266253471092], "Occ10": [-7.234772836456592, -7.078416212360578, -6.85468419646823, -6.651714468112475, -6.58700579214653, -6.345967334742685, -6.182481327508286, -5.730200880397279, -5.680893848921126, -5.179088679245768], "dipole": [2.8370808722002, 3.6361191410616, 1.5061087963794]}


unique_id: 6f5a789753f9e843c4710af94338973a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.16069914368603047, "SMILES": "c1(c(c(cc2c1ncc(n2)SC)OC)F)c1[se]c2c3[se]ccc3[nH]c2c1\t\n", "E_opt": 1.9813644197129179, "Energy": -169639.22385639456, "CAN_SMILES": "COc1cc2nc(SC)cnc2c(c1F)c1cc2c([se]1)c1c([nH]2)cc[se]1\t\n", "Name": "A9-SCH3_H_OCH3_F---D7---Se_Se-p1", "E_lumo": -2.416643192824055, "InChI": "InChI=1S/C18H12FN3OSSe2/c1-23-11-5-9-16(20-7-13(22-9)24-2)14(15(11)19)12-6-10-18(26-12)17-8(21-10)3-4-25-17/h3-7,21H,1-2H3\n", "E_homo": -5.209810334067279, "fold": 4, "KS_gap": 2.7931671412432237, "Unit": "Monomer", "dip": 2.7674764923188766}

data:
  {"Val10": [-2.416643192824055, -1.2719146055509736, -1.0097329012061953, -0.3588093361173065, -0.21116035554908982, 0.2191332916542294, 0.4974241365254332, 0.6788968699219383, 0.8343827296651728, 0.9830657429023154], "Occ10": [-8.389107042996276, -8.271962026161374, -8.037454301403377, -7.463212422131155, -7.151587629380101, -6.894467242835856, -6.586543198584115, -6.368280671282665, -5.680349621200637, -5.209810334067279], "dipole": [-1.224369215184, 2.2231681315028, -1.1033447419178]}


unique_id: a3a42377074798d0801ffb8c1596dd00
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.044959871947662815, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1ccc(c2cc(cn2C)SC)s1\t\n", "E_opt": 2.143585097481264, "Energy": -129324.47913396826, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3ccc(s3)c3cc(cn3C)SC)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D1-H_SCH3-NCH3_S-p1", "E_lumo": -2.5775713297721627, "InChI": "InChI=1S/C47H45FN4O3S6/c1-24-16-26(17-25(2)39(24)48)40-41(27-18-28(53-5)20-29(19-27)56-7)49-42-37(33-13-12-32(55-33)36-15-14-35(61-36)31-21-30(57-8)22-51(31)3)46(59-10)47(60-11)38(43(42)50-40)44-45(58-9)34(54-6)23-52(44)4/h12-23H,1-11H3\n", "E_homo": -5.244668119564493, "fold": 1, "KS_gap": 2.6670967897923306, "Unit": "Monomer", "dip": 6.447787648433512}

data:
  {"Val10": [-2.5775713297721627, -1.7900193954549257, -1.5703418760802093, -0.7540547181212407, -0.7189792415358314, -0.5619423327892079, -0.38991195034315823, -0.1488734929393132, 0.03336115926587424, 0.24201806730072228], "Occ10": [-6.488854322756637, -6.3758182252114155, -6.269993144962652, -6.1340994831569615, -6.022070206894641, -5.996518715417761, -5.982504851615212, -5.964763027927324, -5.561925669222592, -5.244668119564493], "dipole": [0.736334920089, -5.8069217131232, -2.7039668382596]}


unique_id: 5cbba412d4f124ae42a6d3ea0c560571
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03737599309745799, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1cc(c(c2c(ccn2C)F)s1)SC\t\n", "E_opt": 2.2295948464307003, "Energy": -132025.70975305376, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3sc(c(c3)SC)c3c(F)ccn3C)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D3-F_SCH3-NCH3_S-p1", "E_lumo": -2.5709589629682412, "InChI": "InChI=1S/C47H44F2N4O3S6/c1-23-16-25(17-24(2)37(23)49)38-39(26-18-27(54-5)20-28(19-26)57-7)50-40-35(31-13-12-30(56-31)33-21-34(58-8)45(62-33)42-29(48)14-15-52(42)3)46(60-10)47(61-11)36(41(40)51-38)43-44(59-9)32(55-6)22-53(43)4/h12-22H,1-11H3\n", "E_homo": -5.400698207028216, "fold": 3, "KS_gap": 2.829739244059975, "Unit": "Monomer", "dip": 3.216327265470597}

data:
  {"Val10": [-2.5709589629682412, -1.7843594271618575, -1.5913490660910208, -0.7851845437331167, -0.7115233217651548, -0.5527720956989961, -0.38019748553245913, -0.1312405147955232, -0.017306441511497565, 0.09385207039804262], "Occ10": [-6.4691532792749955, -6.33004867391843, -6.287000261227881, -6.273503413759795, -6.104166958530158, -6.007593749529678, -5.980382363505311, -5.934286275580033, -5.563259027137785, -5.400698207028216], "dipole": [0.9786535458719999, -2.7918578731936, -1.2619540132859999]}


unique_id: 766c490d6416a11ffe2c7abb14349629
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03625453339381184, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)C)F)c1cc(c(c(c1)F)OC)OC)c1cccn1C)OC)SC)c1cc(c(s1)c1sc2c(c(c3c(c2c2ccc(s2)F)c(cs3)SC)c2cc(c(s2)OC)C)c1)C\t\n", "E_opt": 2.3459044737101067, "Energy": -155471.3107892948, "CAN_SMILES": "COc1cc(cc(c1OC)F)c1nc2c(c3cc(c(s3)c3cc4c(s3)c(c3ccc(s3)F)c3c(c4c4cc(c(s4)OC)C)scc3SC)C)c(SC)c(c(c2nc1c1ccc(c(c1)C)F)c1cccn1C)OC\t\n", "Name": "A7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D9-F_H_H_OCH3_CH3_SCH3-S_S_S_S-p1", "E_lumo": -2.428588991288752, "InChI": "InChI=1S/C56H44F3N3O4S7/c1-25-18-28(13-14-31(25)57)46-47(29-21-32(58)50(64-6)34(22-29)63-5)61-49-45(55(68-10)51(65-7)42(48(49)60-46)33-12-11-17-62(33)4)37-19-26(2)52(71-37)38-23-30-41(36-20-27(3)56(66-8)73-36)54-44(39(67-9)24-69-54)43(53(30)72-38)35-15-16-40(59)70-35/h11-24H,1-10H3\n", "E_homo": -5.5127819060625844, "fold": 4, "KS_gap": 3.0841929147738325, "Unit": "Monomer", "dip": 3.6951658793572197}

data:
  {"Val10": [-2.428588991288752, -2.0324456335460135, -1.6198393872585333, -1.222063346354333, -0.9368608094329398, -0.7903274956917222, -0.7060810445602812, -0.5828134658698976, -0.3971229676396155, -0.32544817685143224], "Occ10": [-6.768641793859181, -6.589971833223186, -6.486514143558542, -6.381859152908825, -6.2115702991683355, -6.112384797109516, -6.001906569850585, -5.937932601307298, -5.668621513824135, -5.5127819060625844], "dipole": [2.9528068217548, 1.2008852613662, 1.8689722679584]}


unique_id: 3a620000f450e3906f978b7b44eda763
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04569390122242195, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1c(c2c(c(cn2C)C)s1)SC\t\n", "E_opt": 2.186023975125863, "E_homo_TB": -4.820823570848949, "DeltaU": 0.12620640838101593, "KS_gap": 2.5704147352477547, "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D5-SCH3_CH3-NCH3_S-p1", "InChI": "InChI=1S/C46H45FN4O3S6/c1-22-15-25(16-23(2)34(22)47)35-36(26-17-27(52-6)19-28(18-26)55-8)48-37-32(29-13-14-30(54-29)43-46(59-12)40-41(60-43)24(3)20-50(40)4)44(57-10)45(58-11)33(38(37)49-35)39-42(56-9)31(53-7)21-51(39)5/h13-21H,1-12H3\n", "D_homo": -0.12607035145089363, "E_homo": -5.0729642737507366, "E_lumo_TB": -2.5028216523632265, "E_gap": 2.318001918485723, "Energy": -128287.15983574234, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3sc4c(c3SC)n(cc4C)C)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)SC\t\n", "E_lumo": -2.502549538502982, "V_oc": 1.0208235708489493, "Unit": "Monomer", "fold": 4, "D_lumo": 0.00013605693012230802, "dip": 4.044655283728082}

data:
  {"Val10": [-2.502549538502982, -1.737338152111751, -1.327806792445024, -0.6817540654544969, -0.6183243246316968, -0.50874407311157, -0.33333947879849873, -0.08898123229968088, 0.2827263007931757, 0.3179106229226825], "Occ10": [-6.4302409972601495, -6.250999597517644, -6.179678554747777, -6.150807274175922, -5.965280044261787, -5.946993992853412, -5.896680140094357, -5.7979572315979535, -5.526442021846816, -5.0729642737507366], "dipole": [2.0279289960048, -3.4141286372627997, 0.7684178547994]}


unique_id: 244295628fd72e64880aa4152baf7da7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.045160196013074035, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1oc2c3sccc3[GeH2]c2c1\t\n", "E_opt": 2.0806179502396844, "Energy": -173407.95508931405, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3oc4c(c3)[GeH2]c3c4scc3)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D6-S_O-Ge-p1", "E_lumo": -2.5503599437477957, "InChI": "InChI=1S/C45H40FGeN3O4S5/c1-21-14-23(15-22(2)35(21)46)36-37(24-16-25(51-4)18-26(17-24)55-6)48-38-33(30-11-10-29(53-30)31-19-28-41(54-31)42-27(47-28)12-13-59-42)44(57-8)45(58-9)34(39(38)49-36)40-43(56-7)32(52-5)20-50(40)3/h10-20H,47H2,1-9H3\n", "E_homo": -5.163687034755976, "fold": 1, "KS_gap": 2.6133270910081805, "Unit": "Monomer", "dip": 4.452825189595971}

data:
  {"Val10": [-2.5503599437477957, -1.7663454896137265, -1.7369844040934344, -0.9774329859952714, -0.6183515360177213, -0.553425168963581, -0.3735034845704648, -0.29902592102177167, -0.04925260870410471, 0.1796767819188969], "Occ10": [-6.719525242085198, -6.596774679729278, -6.480065045070766, -6.244332807941674, -6.215053356579454, -5.998178609965247, -5.975157777388633, -5.880271674321664, -5.520591573851577, -5.163687034755976], "dipole": [3.110197325916, -2.8898294727635996, 1.3428366919741999]}


unique_id: aa71b921f5697736035b7d77d5a9a08b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05480219226412598, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1ccc(c(c1)C)F)c1ccc(c(c1)C)OC)OC)F)c1sc2c(c(c3c(c2OC)c(cn3C)C)OC)c1C\t\n", "E_opt": 2.633319296321133, "Energy": -69959.32593456701, "CAN_SMILES": "COc1ccc(cc1C)c1nc2c(nc1c1ccc(c(c1)C)F)cc(c(c2c1sc2c(c1C)c(OC)c1c(c2OC)c(C)cn1C)F)OC\t\n", "Name": "A6-CH3_F_H_CH3_OCH3_H_OCH3_F---D8-OCH3_CH3_OCH3_CH3-S_NCH3-p1", "E_lumo": -2.0875214788593333, "InChI": "InChI=1S/C39H35F2N3O4S/c1-18-14-22(10-12-24(18)40)32-33(23-11-13-26(45-6)19(2)15-23)43-34-25(42-32)16-27(46-7)31(41)30(34)38-21(4)29-36(47-8)35-28(20(3)17-44(35)5)37(48-9)39(29)49-38/h10-17H,1-9H3\n", "E_homo": -4.877722579025901, "fold": 3, "KS_gap": 2.790201100166568, "Unit": "Monomer", "dip": 3.606921612509757}

data:
  {"Val10": [-2.0875214788593333, -1.2991804143473897, -0.8294574687947622, -0.6422159215610913, -0.2708621364865515, -0.21709243770240189, 0.04693964089203349, 0.2360043509893371, 0.32552981100950534, 0.6355763433711457], "Occ10": [-7.2639162308886895, -7.2147724677286815, -6.92720254022317, -6.849813358369869, -6.695688067927852, -6.484963094555153, -6.314456549726468, -5.856162386304074, -5.7822562618618925, -4.877722579025901], "dipole": [1.2829605272776, -0.9537355389609999, 3.2333085726481996]}


unique_id: 3da90dcd7568144097e8823a6a2e9e10
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05297712335242164, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cccc(c1)OC)c1cc(c(c(c1)OC)F)SC)SC)F)c1c(cc(c2c(ccn2C)SC)o1)OC\t\n", "E_opt": 2.3035907684388803, "Energy": -87415.31164252547, "CAN_SMILES": "COc1cccc(c1)c1nc2cc(SC)c(c(c2nc1c1cc(OC)c(c(c1)SC)F)c1oc(cc1OC)c1n(C)ccc1SC)F\t\n", "Name": "A6-OCH3_H_H_OCH3_F_SCH3_SCH3_F---D2-OCH3_SCH3-NCH3_O-p1", "E_lumo": -2.5238288423740376, "InChI": "InChI=1S/C35H31F2N3O4S3/c1-40-12-11-25(45-5)34(40)23-17-24(43-4)35(44-23)28-30(37)27(47-7)16-21-33(28)39-32(19-14-22(42-3)29(36)26(15-19)46-6)31(38-21)18-9-8-10-20(13-18)41-2/h8-17H,1-7H3\n", "E_homo": -5.31792117074209, "fold": 4, "KS_gap": 2.7940923283680523, "Unit": "Monomer", "dip": 4.170634213452314}

data:
  {"Val10": [-2.5238288423740376, -1.7090655220324336, -1.0997753775608266, -0.6809105124877415, -0.4479538367331336, -0.3540473435630422, -0.18803067742837767, -0.13943114198885775, 0.3259379817998709, 0.4644167252778757], "Occ10": [-7.1701185832626955, -6.9577065039564845, -6.748015563252711, -6.728994804421679, -6.63062564394359, -6.443792267500284, -6.323626786816679, -6.085336679401295, -5.919047899406387, -5.31792117074209], "dipole": [-4.1009261986848, 0.6892569548515999, -0.31862031565539994]}


unique_id: 9b455578f8c5b90dcfc20e86fbcd500c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04748899397932739, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1oc2c3[se]ccc3[nH]c2c1\t\n", "E_opt": 2.0403723102936056, "Energy": -172876.75464301187, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3oc4c(c3)[nH]c3c4[se]cc3)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D7---Se_O-p1", "E_lumo": -2.5250261433591095, "InChI": "InChI=1S/C45H39FN4O4S4Se/c1-21-14-23(15-22(2)35(21)46)36-37(24-16-25(51-4)18-26(17-24)55-6)48-38-33(30-11-10-29(53-30)31-19-28-41(54-31)45-27(47-28)12-13-59-45)43(57-8)44(58-9)34(39(38)49-36)40-42(56-7)32(52-5)20-50(40)3/h10-20,47H,1-9H3\n", "E_homo": -4.971220901405627, "fold": 3, "KS_gap": 2.4461947580465178, "Unit": "Monomer", "dip": 4.797059396949512}

data:
  {"Val10": [-2.5250261433591095, -1.7435151367392825, -1.4630745923721535, -0.69710128717224, -0.6691824051112393, -0.5358466135918398, -0.35402013217701783, -0.24052144106938206, -0.10639651935527593, -0.05431392650463702], "Occ10": [-6.507630179113451, -6.39927443996442, -6.21801939765611, -6.127459904967016, -6.051703406275178, -5.9822599491409925, -5.955293465590844, -5.89077526932707, -5.511775084779683, -4.971220901405627], "dipole": [4.3652787121926, -1.9881341497557998, 0.05867900233059999]}


unique_id: 60b8f4916b2a8006ce7a20f3c9bc6b0f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.037630362616186845, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cccc(c1)OC)c1cc(c(c(c1)OC)F)SC)SC)F)c1sc2c(c(c3c(c2c2ccc(s2)F)c(cs3)SC)c2cc(c(s2)OC)C)c1\t\n", "E_opt": 2.4762878298643045, "E_homo_TB": -5.358085176514057, "DeltaU": 0.07567486453376482, "KS_gap": 2.956081709371111, "Name": "A6-OCH3_H_H_OCH3_F_SCH3_SCH3_F---D9-F_H_H_OCH3_CH3_SCH3-S_S_S_S-p1", "InChI": "InChI=1S/C45H33F3N2O3S7/c1-20-13-28(60-45(20)53-4)34-24-17-29(59-43(24)35(27-11-12-33(46)58-27)36-32(56-7)19-57-44(34)36)37-39(48)31(55-6)18-25-42(37)50-41(22-15-26(52-3)38(47)30(16-22)54-5)40(49-25)21-9-8-10-23(14-21)51-2/h8-19H,1-7H3\n", "D_homo": -0.05782419530178018, "E_homo": -5.473733567117617, "E_lumo_TB": -2.5533531962104754, "E_gap": 2.8047319803035813, "Energy": -140343.83852422537, "CAN_SMILES": "COc1cccc(c1)c1nc2cc(SC)c(c(c2nc1c1cc(OC)c(c(c1)SC)F)c1cc2c(s1)c(c1ccc(s1)F)c1c(c2c2cc(c(s2)OC)C)scc1SC)F\t\n", "E_lumo": -2.517651857746506, "V_oc": 1.5580851765140566, "Unit": "Monomer", "fold": 2, "D_lumo": 0.01785066923198464, "dip": 3.778519472422651}

data:
  {"Val10": [-2.517651857746506, -1.7374197862698242, -1.648411342584119, -0.902792154130432, -0.8703561819893862, -0.6413179458222872, -0.5612348367525745, -0.5067576419317912, -0.27268529935018415, -0.23007226883602505], "Occ10": [-6.7970232694825965, -6.707606655006526, -6.583223409489143, -6.457289114968372, -6.354402864410239, -6.269285648926019, -6.127650384669186, -5.961987466552839, -5.9212248102883365, -5.473733567117617], "dipole": [-2.1573033590555997, -1.9600206597735998, -2.4044896826032]}


unique_id: b47f1470f80863436d9bc23934b2fe60
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.050479193240131844, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)C)F)c1cc(c(c(c1)F)OC)OC)c1cccn1C)OC)SC)c1cc(c(s1)c1ccc(c2cc(cn2C)OC)n1C)C\t\n", "E_opt": 2.2984614221786615, "Energy": -91166.01944928656, "CAN_SMILES": "COc1cn(c(c1)c1ccc(n1C)c1sc(cc1C)c1c(SC)c(OC)c(c2c1nc(c1cc(F)c(c(c1)OC)OC)c(n2)c1ccc(c(c1)C)F)c1cccn1C)C\t\n", "Name": "A7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D1-H_OCH3-NCH3_NCH3-p1", "E_lumo": -2.342709856995849, "InChI": "InChI=1S/C46H43F2N5O4S2/c1-24-18-26(13-14-29(24)47)39-40(27-20-30(48)43(56-8)35(21-27)55-7)50-42-38(46(58-10)44(57-9)37(41(42)49-39)32-12-11-17-51(32)3)36-19-25(2)45(59-36)33-16-15-31(53(33)5)34-22-28(54-6)23-52(34)4/h11-23H,1-10H3\n", "E_homo": -5.181374435671816, "fold": 2, "KS_gap": 2.8386645786759668, "Unit": "Monomer", "dip": 2.594711435176059}

data:
  {"Val10": [-2.342709856995849, -1.5739337790354255, -1.0360191001057342, -0.7535104904007534, -0.34104030104339467, -0.26348785087394805, -0.16394860079681264, -0.017605766757765606, 0.270970982030649, 0.3592991410657451], "Occ10": [-6.704695036701918, -6.618652634092869, -6.49497688461212, -6.447574650157672, -6.325613217996458, -6.208304932845411, -5.953361457183115, -5.735806425918298, -5.491801927437797, -5.181374435671816], "dipole": [0.3743048870234, -0.47263665200159993, 2.5236952824317997]}


unique_id: f860c56f2bc7ad98b8db7aeec6e16a71
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03735516604994716, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cccc(c1)OC)c1cc(c(c(c1)OC)F)SC)SC)F)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)c(cs3)OC)c2ccc(cc2)C)c1C\t\n", "E_opt": 2.60477183124749, "Energy": -107035.4379289721, "CAN_SMILES": "COc1cccc(c1)c1nc2cc(SC)c(c(c2nc1c1cc(OC)c(c(c1)SC)F)c1oc2c(c1C)c(c1ccc(cc1)C)c1c(c2c2cc(C)c(c(c2)F)F)c(OC)cs1)F\t\n", "Name": "A6-OCH3_H_H_OCH3_F_SCH3_SCH3_F---D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p1", "E_lumo": -2.512372848857779, "InChI": "InChI=1S/C50H38F4N2O4S3/c1-23-12-14-26(15-13-23)39-37-25(3)48(60-49(37)38(40-34(59-6)22-63-50(39)40)28-16-24(2)42(52)31(51)18-28)41-44(54)36(62-8)21-32-47(41)56-46(29-19-33(58-5)43(53)35(20-29)61-7)45(55-32)27-10-9-11-30(17-27)57-4/h9-22H,1-8H3\n", "E_homo": -5.356806241370911, "fold": 0, "KS_gap": 2.8444333925131327, "Unit": "Monomer", "dip": 5.006047344649632}

data:
  {"Val10": [-2.512372848857779, -1.7342632654909975, -1.2935204460543213, -0.9776778884694908, -0.6241747726269359, -0.5695343094900064, -0.5039548691712813, -0.470212750501066, -0.31410102887927105, -0.25646731327966127], "Occ10": [-6.879691460224624, -6.822166590169111, -6.748314888498979, -6.638625791434754, -6.515630326604614, -6.463602156526024, -6.3789203232181935, -6.24169330349731, -6.1223169530084105, -5.356806241370911], "dipole": [-0.44439937898919996, -2.3620257488795997, -4.3913384714068]}


unique_id: 5c9e2bdc5c6c32d93c50efb29d6abf2b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05085816291981568, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)C)F)c1cc(c(c(c1)F)OC)OC)c1cccn1C)OC)SC)c1cc(c(s1)c1c(cc(c2cccn2C)o1)C)C\t\n", "E_opt": 2.345958896490629, "Energy": -88589.80598400385, "CAN_SMILES": "CSc1c(c2cc(c(s2)c2oc(cc2C)c2cccn2C)C)c2nc(c3cc(F)c(c(c3)OC)OC)c(nc2c(c1OC)c1cccn1C)c1ccc(c(c1)C)F\t\n", "Name": "A7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D2-CH3_H-NCH3_O-p1", "E_lumo": -2.3959081166734872, "InChI": "InChI=1S/C45H40F2N4O4S2/c1-23-18-26(14-15-28(23)46)37-38(27-21-29(47)42(53-7)33(22-27)52-6)49-40-36(45(56-9)43(54-8)35(39(40)48-37)31-13-11-17-51(31)5)34-20-25(3)44(57-34)41-24(2)19-32(55-41)30-12-10-16-50(30)4/h10-22H,1-9H3\n", "E_homo": -5.254763543779534, "fold": 0, "KS_gap": 2.8588554271060467, "Unit": "Monomer", "dip": 5.685751519605902}

data:
  {"Val10": [-2.3959081166734872, -1.5918660824254838, -1.3033981791811664, -0.7538098156470214, -0.701319052006017, -0.2938285462911175, -0.20258876895141414, -0.09940319314701354, -0.00868043214177315, 0.28313447158354116], "Occ10": [-6.920562962033223, -6.7728867700789825, -6.745620961282567, -6.620366951412405, -6.5035756825958195, -6.482650126743081, -6.182045945331897, -5.960463628935473, -5.617926701660739, -5.254763543779534], "dipole": [1.6442272740194, 3.8387875459429996, 3.8584967527761997]}


unique_id: 53c8e8205290a835a241c2197b8cf5db
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0811816043587903, "SMILES": "c1(c(ccc2c1nc(c(n2)c1cc(c(c(c1)SC)OC)SC)c1cc(ccc1)F)F)c1sc2c3[se]ccc3[GeH2]c2c1\t\n", "E_opt": 2.0668027295323554, "Energy": -197355.59533219825, "CAN_SMILES": "COc1c(SC)cc(cc1SC)c1nc2ccc(c(c2nc1c1cccc(c1)F)c1cc2c(s1)c1c([GeH2]2)cc[se]1)F\t\n", "Name": "A6-SCH3_OCH3_SCH3_H_H_F_H_F---D6-Se_S-Ge-p1", "E_lumo": -2.6097896108250134, "InChI": "InChI=1S/C31H22F2GeN2OS3Se/c1-37-29-23(38-2)12-16(13-24(29)39-3)27-26(15-5-4-6-17(32)11-15)36-28-21(35-27)8-7-18(33)25(28)22-14-20-30(40-22)31-19(34-20)9-10-41-31/h4-14H,34H2,1-3H3\n", "E_homo": -5.492536634860455, "fold": 3, "KS_gap": 2.882747024035442, "Unit": "Monomer", "dip": 3.2456703918560295}

data:
  {"Val10": [-2.6097896108250134, -1.798400502350431, -1.7636515623973141, -1.131830390297531, -0.789864902129308, -0.6782710080433779, -0.5601735926976241, -0.5041997716455007, -0.31646841946339105, 0.24378680739230613], "Occ10": [-7.403020836245255, -7.354911105754173, -7.1835065851866835, -7.0120748532331705, -6.935175476328309, -6.764832199815769, -6.667469860620583, -6.355790645097481, -6.177800969112096, -5.492536634860455], "dipole": [-2.2828556986462, -2.3070353283441998, -0.0231115880288]}


unique_id: 1e57a4474634d4e2f3cc41c9da5afb03
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07587063332694817, "SMILES": "c1(c(ccc2c1nc(c(n2)OC)SC)OC)c1oc2c(c(c3c(c2C)c(co3)C)C)c1F\t\n", "E_opt": 2.75831751916121, "E_homo_TB": -5.060419824793503, "DeltaU": 0.30634578386232647, "KS_gap": 3.3957904961388614, "Name": "A9-OCH3_SCH3_H_OCH3---D8-CH3_F_CH3_CH3-O_O-p1", "InChI": "InChI=1S/C24H21FN2O4S/c1-10-9-30-20-12(3)16-18(25)22(31-21(16)11(2)15(10)20)17-14(28-4)8-7-13-19(17)27-24(32-6)23(26-13)29-5/h7-9H,1-6H3\n", "D_homo": -0.1257166034325765, "E_homo": -5.311853031658656, "E_lumo_TB": -2.277320896379295, "E_gap": 2.7830989284142085, "Energy": -49963.04645211467, "CAN_SMILES": "CSc1nc2c(nc1OC)ccc(c2c1oc2c(c1F)c(C)c1c(c2C)c(C)co1)OC\t\n", "E_lumo": -1.916062535519795, "V_oc": 1.2604198247935032, "Unit": "Monomer", "fold": 3, "D_lumo": 0.18062918042974974, "dip": 2.0086738224511778}

data:
  {"Val10": [-1.916062535519795, -1.0098145353642682, -0.4818864351055195, -0.14517274443999925, 0.5087984958836187, 0.6041199811269772, 0.9235000188949756, 0.9538135029261207, 1.0617882826708098, 1.2728125812897777], "Occ10": [-8.50657859646347, -8.159742270196883, -7.934840164705489, -7.671597216305759, -7.145682758612814, -6.95188326734727, -6.483303200007666, -6.070778587878259, -5.9750761432305595, -5.311853031658656], "dipole": [-1.0507608464952, 0.29640723483759995, -1.6860649215285999]}


unique_id: b61d92e60fe461384069200cd53dc199
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03462578780706218, "SMILES": "c1(c(c(cc2c1ncc(n2)SC)OC)F)c1sc2c(c(c3c(c2c2cc(cc(c2)F)SC)c(cs3)C)c2cc(cc(c2)C)OC)c1\t\n", "E_opt": 2.2893156753416406, "E_homo_TB": -5.339771913719656, "DeltaU": 0.06370185468304435, "KS_gap": 2.966585304376517, "Name": "A9-SCH3_H_OCH3_F---D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p1", "InChI": "InChI=1S/C36H28F2N2O2S4/c1-17-7-19(10-22(8-17)41-3)30-24-13-27(32-33(38)26(42-4)14-25-34(32)39-15-28(40-25)44-6)46-35(24)31(29-18(2)16-45-36(29)30)20-9-21(37)12-23(11-20)43-5/h7-16H,1-6H3\n", "D_homo": -0.012217912324941516, "E_homo": -5.364207738369539, "E_lumo_TB": -2.5005903187092278, "E_gap": 2.8391815950104284, "Energy": -93655.37805344428, "CAN_SMILES": "COc1cc(C)cc(c1)c1c2cc(sc2c(c2c1scc2C)c1cc(F)cc(c1)SC)c1c(F)c(OC)cc2c1ncc(n2)SC\t\n", "E_lumo": -2.397622433993022, "V_oc": 1.5397719137196562, "Unit": "Monomer", "fold": 0, "D_lumo": 0.05148394235810283, "dip": 4.697902140666524}

data:
  {"Val10": [-2.397622433993022, -1.449931492922384, -1.030141440724471, -0.8131034257941177, -0.7005027104252859, -0.4311099887840502, -0.2559230855591739, -0.1334174256774726, 0.04957914533639712, 0.23483426139028932], "Occ10": [-7.219343980580775, -7.120430592382201, -7.024129497241964, -6.863500685540125, -6.665211315580561, -6.375192363332855, -6.203298037816928, -6.0694996527351135, -6.012056416837674, -5.364207738369539], "dipole": [-2.3332257333028, 3.4481717664883997, -2.176339511548]}


unique_id: d32203ef95c75b5090c517943e0dd67c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03861009857889298, "SMILES": "c1(cc(cc2c1nc(c(n2)SC)SC)F)c1c(c2c(c3c(c(c2n1C)c1cc(c(cc1)C)C)c(cs3)SC)c1cc(c(c(c1)F)SC)OC)OC\t\n", "E_opt": 2.452140445893747, "E_homo_TB": -5.212232147423449, "DeltaU": 0.023401791980955267, "KS_gap": 2.9400814143887826, "Name": "A9-SCH3_SCH3_F_H---D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C39H35F2N3O2S5/c1-18-10-11-20(12-19(18)2)28-30-27(47-6)17-51-37(30)29(21-13-24(41)36(48-7)26(14-21)45-4)31-34(28)44(3)33(35(31)46-5)23-15-22(40)16-25-32(23)43-39(50-9)38(42-25)49-8/h10-17H,1-9H3\n", "D_homo": -0.008272261351407018, "E_homo": -5.228776670126263, "E_lumo_TB": -2.3189543169965767, "E_gap": 2.893277830426872, "Energy": -109207.74463080046, "CAN_SMILES": "CSc1nc2c(nc1SC)cc(cc2c1c(OC)c2c(n1C)c(c1ccc(c(c1)C)C)c1c(c2c2cc(F)c(c(c2)OC)SC)scc1SC)F\t\n", "E_lumo": -2.2886952557374802, "V_oc": 1.4122321474234487, "Unit": "Monomer", "fold": 2, "D_lumo": 0.015129530629548249, "dip": 4.174073413896288}

data:
  {"Val10": [-2.2886952557374802, -1.3580658537041204, -1.0665774866110984, -0.8601519122302486, -0.5355200769595473, -0.5125536671549814, -0.4483075847514503, -0.369149662806566, -0.32400597339214077, 0.06375627745509245], "Occ10": [-6.973380262306521, -6.82507820847372, -6.80178526203686, -6.738818114776475, -6.6102987385833885, -6.316633460608417, -6.096819884303579, -6.023566833125982, -5.987076364467305, -5.228776670126263], "dipole": [1.1983275023664, -1.4813918415769998, 3.7138091325991995]}


unique_id: 5de7427899427a0085c96042f29407ff
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04491304558655428, "SMILES": "c1(ccc(c2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1cc(c(c(c1)C)OC)OC)c1cc(cn1C)SC)c1c(c(c(n1C)c1oc2c(c(c3c(c2)c(cn3C)F)F)c1F)C)C\t\n", "E_opt": 2.252746293670498, "Energy": -99298.2952756956, "CAN_SMILES": "CSc1cc(n(c1)C)c1ccc(c2c1nc(c1cc(F)c(c(c1)F)SC)c(n2)c1cc(C)c(c(c1)OC)OC)c1n(C)c(c(c1C)C)c1oc2c(c1F)c(F)c1c(c2)c(F)cn1C\t\n", "Name": "A7-F_SCH3_F_CH3_OCH3_OCH3_SCH3_H_H_H_CH3_CH3-NCH3_NCH3-D8-H_F_F_F-O_NCH3-p1", "E_lumo": -2.470603371310375, "InChI": "InChI=1S/C48H40F5N5O3S2/c1-21-13-24(16-35(59-7)46(21)60-8)39-40(25-14-30(49)48(63-10)31(50)15-25)54-41-27(33-17-26(62-9)19-56(33)4)11-12-28(42(41)55-39)43-22(2)23(3)44(58(43)6)47-38(53)36-34(61-47)18-29-32(51)20-57(5)45(29)37(36)52/h11-20H,1-10H3\n", "E_homo": -5.293485346092209, "fold": 0, "KS_gap": 2.8228819747818337, "Unit": "Monomer", "dip": 7.23699088098394}

data:
  {"Val10": [-2.470603371310375, -1.8376393209975685, -1.5527905320944924, -0.7915792194488431, -0.5915211093976952, -0.4334229565961215, -0.11330821140546521, -0.025197743458564067, 0.02644946721568496, 0.19151373483949666], "Occ10": [-6.822329858485258, -6.6970214258430465, -6.530052361197529, -6.313041557653201, -6.272687072179064, -6.046261129070304, -5.987076364467305, -5.9109389063711255, -5.776160911392434, -5.293485346092209], "dipole": [3.8700248417591996, 5.1257487814246, 3.3352127616293994]}


unique_id: a3489e3f3605b19a6002547317b5d379
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.051685670820820935, "SMILES": "c1(ccc(c2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1cc(c(c(c1)C)OC)OC)c1cc(cn1C)SC)c1c(c(c(n1C)c1[se]c2c3sccc3[SiH2]c2c1)C)C\t\n", "E_opt": 2.1519634832511656, "Energy": -168559.3094000928, "CAN_SMILES": "CSc1cc(n(c1)C)c1ccc(c2c1nc(c1cc(F)c(c(c1)F)SC)c(n2)c1cc(C)c(c(c1)OC)OC)c1n(C)c(c(c1C)C)c1cc2c([se]1)c1c([SiH2]2)ccs1\t\n", "Name": "A7-F_SCH3_F_CH3_OCH3_OCH3_SCH3_H_H_H_CH3_CH3-NCH3_NCH3-D6-S_Se-Si-p1", "E_lumo": -2.4899778781597246, "InChI": "InChI=1S/C45H40F2N4O2S3SeSi/c1-21-14-24(17-32(52-6)42(21)53-7)36-37(25-15-29(46)43(55-9)30(47)16-25)48-38-27(31-18-26(54-8)20-50(31)4)10-11-28(39(38)49-36)40-22(2)23(3)41(51(40)5)33-19-35-45(57-33)44-34(58-35)12-13-56-44/h10-20H,58H2,1-9H3\n", "E_homo": -5.1828438505171315, "fold": 2, "KS_gap": 2.692865972357407, "Unit": "Monomer", "dip": 3.6391419245797936}

data:
  {"Val10": [-2.4899778781597246, -1.8748372856928788, -1.833829726954157, -0.8382467464806329, -0.6963937911356065, -0.5960381994777401, -0.4907301355634389, -0.2973660264742852, -0.22743276439166143, -0.07406939275832763], "Occ10": [-6.811418092689487, -6.784315552209217, -6.6917968397263685, -6.473996905987333, -6.201719777427514, -6.175950594862438, -6.1182896678768035, -5.993607097113154, -5.795181670223467, -5.1828438505171315], "dipole": [1.9711829915071999, 2.6008227855795996, 1.6104385735684]}


unique_id: f50e24106d954b15421b7a7103741b36
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03558488569367663, "SMILES": "c1(cc(cc2c1nc(c(n2)SC)SC)F)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F\t\n", "E_opt": 2.4134295281255618, "Energy": -104452.27012323387, "CAN_SMILES": "CSc1nc2c(nc1SC)cc(cc2c1c(F)c2c(n1C)c(c1cc(c(n1C)SC)SC)c1c(c2c2cc(c(s2)C)C)occ1C)F\t\n", "Name": "A9-SCH3_SCH3_F_H---D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "E_lumo": -2.3254034154843515, "InChI": "InChI=1S/C35H32F2N4OS5/c1-15-10-22(47-17(15)3)26-27-28(37)30(19-11-18(36)12-20-29(19)39-34(45-8)33(38-20)44-7)41(5)31(27)25(24-16(2)14-42-32(24)26)21-13-23(43-6)35(46-9)40(21)4/h10-14H,1-9H3\n", "E_homo": -5.188911989600565, "fold": 0, "KS_gap": 2.8635085741162136, "Unit": "Monomer", "dip": 1.4528097978931498}

data:
  {"Val10": [-2.3254034154843515, -1.4347747509068118, -1.1288643492208752, -0.5821603926053128, -0.406265993343803, -0.2983184249851381, -0.1751052690668032, 0.2960598799451156, 0.4016672691056849, 0.5435474358367357], "Occ10": [-6.893324364622832, -6.713157777755496, -6.570406846671666, -6.455357106560641, -6.3835190474563115, -6.350783750068998, -6.23352988769, -5.986314445658623, -5.44995081573232, -5.188911989600565], "dipole": [0.9463276202439999, -0.9854720336916, -0.4939283498944]}


unique_id: 7a7244d913716be92d7180209a1a13e3
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05543069675526775, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)SC)OC)OC)c1cc(c(c(c1)C)F)SC)c1c(cco1)OC)C)OC)c1c(c(c(n1C)c1oc2c(c(c3c(c2OC)c(co3)C)F)c1F)SC)C\t\n", "E_opt": 2.5892939948826097, "E_homo_TB": -5.3157170484741165, "DeltaU": 0.04819136464915452, "KS_gap": 2.937469121330444, "Name": "A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D8-OCH3_F_F_CH3-O_O-p1", "InChI": "InChI=1S/C51H46F3N3O8S3/c1-21-16-25(18-29(66-11)35(21)52)38-39(26-17-28(59-7)45(61-9)30(19-26)67-12)55-40-32(46-27(58-6)14-15-63-46)23(3)44(60-8)34(41(40)56-38)42-24(4)51(68-13)43(57(42)5)50-37(54)33-36(53)47-31(22(2)20-64-47)48(62-10)49(33)65-50/h14-20H,1-13H3\n", "D_homo": 0.0010068212829015266, "E_homo": -5.3137034059083135, "E_lumo_TB": -2.4746306564419815, "E_gap": 2.841086392032135, "Energy": -115164.35218320292, "CAN_SMILES": "COc1ccoc1c1c(C)c(OC)c(c2c1nc(c1cc(OC)c(c(c1)SC)OC)c(n2)c1cc(C)c(c(c1)SC)F)c1c(C)c(c(n1C)c1oc2c(c1F)c(F)c1c(c2OC)c(C)co1)SC\t\n", "E_lumo": -2.3762342845778694, "V_oc": 1.5157170484741165, "Unit": "Monomer", "fold": 3, "D_lumo": 0.04919818593205605, "dip": 3.4851084673693666}

data:
  {"Val10": [-2.3762342845778694, -1.6187237204315341, -1.2541999932491106, -0.9450242252402501, -0.7803137056347551, -0.4640901886455834, -0.2375281886067017, -0.18468367694738047, -0.03050396373331568, 0.16533638148405536], "Occ10": [-6.814574613468314, -6.75261428749083, -6.619849935077941, -6.3732331435391005, -6.24406069408143, -6.098207664990821, -6.017689173744719, -5.818937210222741, -5.78884141727979, -5.3137034059083135], "dipole": [-2.70027469802, -1.3413055441837998, -1.7479693995332]}


unique_id: 285eb1667671ec55df883caa05c84cb2
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.043083433802669956, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(cc1)SC)c1ccc(c(c1)SC)F)c1c(c(co1)SC)F)SC)F)c1c(c(c(n1C)c1ccc(c2cc(cn2C)OC)n1C)OC)F\t\n", "E_opt": 2.082713226962369, "Energy": -115122.71483598264, "CAN_SMILES": "CSc1ccc(cc1)c1nc2c(c3occ(c3F)SC)c(SC)c(c(c2nc1c1ccc(c(c1)SC)F)c1n(C)c(c(c1F)OC)c1ccc(n1C)c1cc(cn1C)OC)F\t\n", "Name": "A7-H_SCH3_H_SCH3_F_H_SCH3_F_SCH3_F_OCH3_F-O_NCH3-D1-H_OCH3-NCH3_NCH3-p1", "E_lumo": -2.647096421064421, "InChI": "InChI=1S/C45H39F4N5O3S4/c1-52-20-24(55-4)19-29(52)27-16-17-28(53(27)2)41-44(56-5)36(49)42(54(41)3)32-35(48)45(61-9)33(43-34(47)31(60-8)21-57-43)40-39(32)51-38(23-12-15-26(46)30(18-23)59-7)37(50-40)22-10-13-25(58-6)14-11-22/h10-21H,1-9H3\n", "E_homo": -4.868497919163641, "fold": 3, "KS_gap": 2.22140149809922, "Unit": "Monomer", "dip": 5.2456345391408155}

data:
  {"Val10": [-2.647096421064421, -1.8230268067024835, -1.0958297265872934, -0.9194183109913204, -0.5528537298570694, -0.5340778735002558, -0.39306847112198484, -0.2869168542409282, -0.12187979800314089, 0.27611393398925443], "Occ10": [-6.686599464995714, -6.642380962706117, -6.510024781083595, -6.253394199487788, -6.166045650349568, -6.0608736433653885, -6.049091113216838, -5.9438102606885606, -5.534387746565932, -4.868497919163641], "dipole": [-4.2698554671622, 1.3487922570267998, 2.7323571243812]}


unique_id: 66e81f2678e2213edbd92edd29f6aab5
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05422677715536563, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(cc1)SC)c1ccc(c(c1)SC)F)c1c(c(co1)SC)F)SC)F)c1c(c(c(n1C)c1cc2c(c3c(c(co3)F)s2)s1)OC)F\t\n", "E_opt": 2.2236790911119897, "Energy": -133238.97369092322, "CAN_SMILES": "CSc1ccc(cc1)c1nc2c(c3occ(c3F)SC)c(SC)c(c(c2nc1c1ccc(c(c1)SC)F)c1c(F)c(c(n1C)c1sc2c(c1)sc1c2occ1F)OC)F\t\n", "Name": "A7-H_SCH3_H_SCH3_F_H_SCH3_F_SCH3_F_OCH3_F-O_NCH3-D4-H_F-O_S_S-p1", "E_lumo": -2.7613842423667636, "InChI": "InChI=1S/C42H28F5N3O3S6/c1-50-35(23-14-24-41(58-23)39-40(59-24)21(44)15-52-39)38(51-2)30(47)36(50)26-29(46)42(57-6)27(37-28(45)25(56-5)16-53-37)34-33(26)49-32(18-9-12-20(43)22(13-18)55-4)31(48-34)17-7-10-19(54-3)11-8-17/h7-16H,1-6H3\n", "E_homo": -5.3752011383233835, "fold": 2, "KS_gap": 2.61381689595662, "Unit": "Monomer", "dip": 5.788204960671315}

data:
  {"Val10": [-2.7613842423667636, -1.8967968742145431, -1.6707791018961489, -1.1157212497711055, -0.9757458800617607, -0.6179433652273557, -0.5496972090782427, -0.42828000463751603, -0.3383463738269823, -0.19739139422076], "Occ10": [-7.0310411892921545, -6.855554960821011, -6.574216440715078, -6.5614543006696495, -6.501208292011699, -6.457588440214639, -6.2608773306444885, -6.1182896678768035, -6.004165114890609, -5.3752011383233835], "dipole": [-5.3045369742868, -1.9606535545275998, 1.2333052315961999]}


unique_id: 2e6923ac162548674c68882ab2dead63
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06703149587249436, "SMILES": "c1(c(c(cc2c1ncc(n2)SC)OC)F)c1c(cc(c2cccn2C)o1)C\t\n", "E_opt": 2.47379526689474, "Energy": -43159.337002222426, "CAN_SMILES": "COc1cc2nc(SC)cnc2c(c1F)c1oc(cc1C)c1cccn1C\t\n", "Name": "A9-SCH3_H_OCH3_F---D2-CH3_H-NCH3_O-p1", "E_lumo": -2.197292210081631, "InChI": "InChI=1S/C20H18FN3O2S/c1-11-8-14(13-6-5-7-24(13)2)26-20(11)17-18(21)15(25-3)9-12-19(17)22-10-16(23-12)27-4/h5-10H,1-4H3\n", "E_homo": -5.096420488503742, "fold": 0, "KS_gap": 2.899128278422111, "Unit": "Monomer", "dip": 2.1102318694527296}

data:
  {"Val10": [-2.197292210081631, -0.8741929874188221, -0.7872526090709687, -0.014340400434841537, 0.308685963060422, 0.912343350624985, 0.9300035401547992, 1.1153947131388133, 1.3085411311397719, 1.452951956771089], "Occ10": [-9.118671513695585, -8.625056971213564, -7.808252796920131, -7.463021942428984, -7.0560484530485486, -6.9894894028329455, -6.6047204044483925, -6.536147711666987, -6.237203424803289, -5.096420488503742], "dipole": [-2.0930988550956, 0.01650864027, -0.26784919347999997]}


unique_id: f87e26f5293e312c28d0ad73873c761d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08917436598494279, "SMILES": "c1(c(ccc2c1ncc(n2)C)F)c1c(cc(c2cccs2)o1)C\t\n", "E_opt": 2.443000141334778, "Energy": -37465.34633225574, "CAN_SMILES": "Cc1cnc2c(n1)ccc(c2c1oc(cc1C)c1cccs1)F\t\n", "Name": "A9-CH3_H_H_F---D2-CH3_H-S_O-p1", "E_lumo": -2.338764206022316, "InChI": "InChI=1S/C18H13FN2OS/c1-10-8-14(15-4-3-7-23-15)22-18(10)16-12(19)5-6-13-17(16)20-9-11(2)21-13/h3-9H,1-2H3\n", "E_homo": -5.41381409509196, "fold": 2, "KS_gap": 3.0750498890696445, "Unit": "Monomer", "dip": 2.4137566067646996}

data:
  {"Val10": [-2.338764206022316, -1.3021192440380214, -1.0624141445493702, -0.4540491872025918, 0.6848017406892261, 0.7848307957148001, 0.9087242362837441, 1.1220342913287589, 1.3012484796852417, 1.4835919774345265], "Occ10": [-9.43802434007756, -9.323273925212803, -8.679452531876274, -7.837232923036083, -7.5478126212809125, -7.27314089075095, -7.084702042532206, -6.973053725674228, -6.89748770668456, -5.41381409509196], "dipole": [-1.0616901001205998, -2.1677158757191997, -0.0065551629339999995]}


unique_id: 3842b2e83bd0244d9b8b193e0c9ea6c0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07830429503837393, "SMILES": "c1(c(c(cc2c1ncc(n2)SC)OC)F)c1ccc(c2cc(cn2C)OC)n1C\t\n", "E_opt": 2.6309736748444266, "Energy": -45735.70314514985, "CAN_SMILES": "COc1cc2nc(SC)cnc2c(c1F)c1ccc(n1C)c1cc(cn1C)OC\t\n", "Name": "A9-SCH3_H_OCH3_F---D1-H_OCH3-NCH3_NCH3-p1", "E_lumo": -2.1903260952593926, "InChI": "InChI=1S/C21H21FN4O2S/c1-25-11-12(27-3)8-16(25)14-6-7-15(26(14)2)19-20(22)17(28-4)9-13-21(19)23-10-18(24-13)29-5/h6-11H,1-5H3\n", "E_homo": -5.24396062352786, "fold": 0, "KS_gap": 3.0536345282684674, "Unit": "Monomer", "dip": 3.85845846790477}

data:
  {"Val10": [-2.1903260952593926, -0.978956823612636, -0.5950585895808629, 0.2604945984112676, 0.3708911915121255, 0.6753593897387706, 0.9662763177252808, 1.0952038647087328, 1.3547732759951718, 1.4211418465086036], "Occ10": [-8.65762900028473, -8.29691486714572, -7.799164193987993, -7.12328778791476, -7.0745521955451185, -6.512310537509642, -6.337205268442839, -6.224849455548226, -5.769630178746587, -5.24396062352786], "dipole": [-0.8080574003677999, -3.7571718277084, 0.3441000484324]}


unique_id: a8c69cc34ea64fd026f392fee376a640
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12651282592746485, "SMILES": "c1(c(c(cc2c1ncc(n2)SC)OC)F)c1ccc(c2cc(cn2C)SC)s1\t\n", "E_opt": 2.4841247090225806, "Energy": -62783.47789873704, "CAN_SMILES": "CSc1cnc2c(n1)cc(c(c2c1ccc(s1)c1cc(cn1C)SC)F)OC\t\n", "Name": "A9-SCH3_H_OCH3_F---D1-H_SCH3-NCH3_S-p1", "E_lumo": -2.277130416677124, "InChI": "InChI=1S/C20H18FN3OS3/c1-24-10-11(26-3)7-13(24)15-5-6-16(28-15)18-19(21)14(25-2)8-12-20(18)22-9-17(23-12)27-4/h5-10H,1-4H3\n", "E_homo": -5.468699460703109, "fold": 4, "KS_gap": 3.1915690440259854, "Unit": "Monomer", "dip": 3.202746123005327}

data:
  {"Val10": [-2.277130416677124, -1.2361860557009794, -0.9191734085171012, -0.06949787990623393, 0.28386917900619907, 0.3998168948560279, 0.5519557541182651, 0.7437416028180055, 0.9244524174058284, 1.0200460165094305], "Occ10": [-8.647778478543911, -7.94183349091375, -7.154580881842782, -7.1023622320620206, -6.898902698757826, -6.740042627147571, -6.593536524792378, -6.287109106771979, -5.998505146597539, -5.468699460703109], "dipole": [-2.41848402773, 0.5448484183854, -2.0277223520549996]}


unique_id: 2e2812aeefcad5fa034a3884638451f6
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09449344766400612, "SMILES": "c1(cc(cc2c1nc(c(n2)SC)SC)F)c1c(cc(c2cccs2)o1)C\t\n", "E_opt": 2.4105532846297137, "Energy": -60207.084002917, "CAN_SMILES": "CSc1nc2c(nc1SC)cc(cc2c1oc(cc1C)c1cccs1)F\t\n", "Name": "A9-SCH3_SCH3_F_H---D2-CH3_H-S_O-p1", "E_lumo": -2.4678005985498657, "InChI": "InChI=1S/C19H15FN2OS3/c1-10-7-14(15-5-4-6-26-15)23-17(10)12-8-11(20)9-13-16(12)22-19(25-3)18(21-13)24-2/h4-9H,1-3H3\n", "E_homo": -5.598905942829706, "fold": 4, "KS_gap": 3.1311053442798404, "Unit": "Monomer", "dip": 4.593427120781141}

data:
  {"Val10": [-2.4678005985498657, -1.5548041746602956, -1.225709672081598, -0.6373722948487539, 0.27742008051842404, 0.5263770512553599, 0.5345676784486945, 0.5837658643807505, 0.9229830025605125, 1.0597202173329578], "Occ10": [-8.836625497553017, -8.075033225503029, -7.929152985026396, -7.789749054423563, -7.283753331300453, -7.176758161452641, -7.138825489334673, -6.563848902639793, -6.423465362140083, -5.598905942829706], "dipole": [3.1071861194298, -2.921018983755, 1.7066385761764]}


unique_id: 97fa247093db490a45b553bc18251937
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12241388928990538, "SMILES": "c1(c(ccc2c1ncc(n2)C)F)c1cc(c(c2c(ccs2)SC)o1)OC\t\n", "E_opt": 2.1771503421477973, "E_homo_TB": -4.800551088260796, "DeltaU": 0.3911636741002793, "KS_gap": 2.8891961225232166, "Name": "A9-CH3_H_H_F---D3-SCH3_OCH3-S_O-p1", "InChI": "InChI=1S/C19H15FN2O2S2/c1-10-9-21-17-12(22-10)5-4-11(20)16(17)13-8-14(23-2)18(24-13)19-15(25-3)6-7-26-19/h4-9H,1-3H3\n", "D_homo": -0.2613381513780233, "E_homo": -5.323227391016842, "E_lumo_TB": -2.6936823139381376, "E_gap": 2.106868774322658, "Energy": -51418.20269170091, "CAN_SMILES": "COc1cc(oc1c1sccc1SC)c1c(F)ccc2c1ncc(n2)C\t\n", "E_lumo": -2.4340312684936256, "V_oc": 1.0005510882607955, "Unit": "Monomer", "fold": 4, "D_lumo": 0.129825522722256, "dip": 3.9077021531187213}

data:
  {"Val10": [-2.4340312684936256, -1.2885679737978863, -1.0888091889930065, -0.4860497771672477, 0.4155994987501609, 0.6389233438521429, 0.7698373220153737, 0.902928211060554, 1.080264813781355, 1.3108540989518431], "Occ10": [-8.716460016869412, -8.66952037597738, -7.908118583629559, -7.295726341151174, -7.1910985618874825, -7.025734969017403, -6.899528560636387, -6.83579949456732, -6.026614508360711, -5.323227391016842], "dipole": [-1.9740223759637998, -3.0535179151636, -1.4315726032786]}


unique_id: d6a97d9ca109ce53ff6d724350e48651
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03760801866172713, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1sc2c(c(c3c(c2OC)c(cn3C)C)OC)c1C\t\n", "E_opt": 2.138833989491104, "Energy": -127868.34003816679, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3sc4c(c3C)c(OC)c3c(c4OC)c(C)cn3C)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D8-OCH3_CH3_OCH3_CH3-S_NCH3-p1", "E_lumo": -2.5362916571731975, "InChI": "InChI=1S/C52H51FN4O5S5/c1-24-17-28(18-25(2)39(24)53)40-41(29-19-30(58-7)21-31(20-29)63-11)54-42-37(51(65-13)52(66-14)38(43(42)55-40)45-49(64-12)34(59-8)23-57(45)6)32-15-16-33(62-32)48-27(4)36-46(60-9)44-35(26(3)22-56(44)5)47(61-10)50(36)67-48/h15-23H,1-14H3\n", "E_homo": -4.921777812999352, "fold": 4, "KS_gap": 2.3854861558261544, "Unit": "Monomer", "dip": 4.854767650725395}

data:
  {"Val10": [-2.5362916571731975, -1.7586446673688307, -1.4547479082486972, -0.688284798100345, -0.6763934224076966, -0.5413433135687619, -0.35535349009221184, -0.06326647250665383, -0.0077552450169446644, 0.2882230007700979], "Occ10": [-6.400226838475273, -6.33951823625491, -6.252305744046812, -6.180005091380069, -6.000137829759002, -5.9489260012611425, -5.897306001972917, -5.5430137559356565, -5.494006049705771, -4.921777812999352], "dipole": [4.1566267830526, -2.4381662920556, -0.5887001454249999]}


unique_id: 6fbd7f0aa6ba70642d43853a8dd49301
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06381732573264806, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)C)F)c1cc(c(c(c1)F)OC)OC)c1cccn1C)OC)SC)c1cc(c(s1)c1c(cc(c2cccs2)o1)C)C\t\n", "E_opt": 2.1236609206389403, "Energy": -96848.81115360481, "CAN_SMILES": "CSc1c(c2cc(c(s2)c2oc(cc2C)c2cccs2)C)c2nc(c3cc(F)c(c(c3)OC)OC)c(nc2c(c1OC)c1cccn1C)c1ccc(c(c1)C)F\t\n", "Name": "A7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D2-CH3_H-S_O-p1", "E_lumo": -2.3954999458831217, "InChI": "InChI=1S/C44H37F2N3O4S3/c1-22-17-25(13-14-27(22)45)36-37(26-20-28(46)41(51-6)31(21-26)50-5)48-39-35(44(54-8)42(52-7)34(38(39)47-36)29-11-9-15-49(29)4)33-19-24(3)43(56-33)40-23(2)18-30(53-40)32-12-10-16-55-32/h9-21H,1-8H3\n", "E_homo": -5.096719813750009, "fold": 2, "KS_gap": 2.7012198678668873, "Unit": "Monomer", "dip": 3.8287495069479953}

data:
  {"Val10": [-2.3954999458831217, -1.6944802191233725, -1.6220162981404826, -0.9131869035917403, -0.7702727041917635, -0.42123225565720496, -0.3409314554992972, -0.19608524769159036, -0.11749876485321775, 0.3886602265860373], "Occ10": [-7.0720759594169005, -6.963339260863529, -6.843255414337997, -6.7343826588545035, -6.638027140942218, -6.476337085185428, -6.349940197102242, -5.993715942657251, -5.649682389151176, -5.096719813750009], "dipole": [1.5180750823728, 0.023888345606399998, 3.5148542186238]}


unique_id: c595e406571f7ab7cab652c7d41621ac
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06205163553257368, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)C)F)c1cc(c(c(c1)F)OC)OC)c1cccn1C)OC)SC)c1cc(c(s1)c1cc2c(c3c(c(co3)C)o2)n1C)C\t\n", "E_opt": 2.2422508620657027, "E_homo_TB": -4.681610119948287, "DeltaU": 0.19009874276622973, "KS_gap": 2.5518837813651603, "Name": "A7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D4-H_CH3-O_O_NCH3-p1", "InChI": "InChI=1S/C45H38F2N4O5S2/c1-21-15-24(12-13-26(21)46)35-36(25-17-27(47)41(53-7)31(18-25)52-6)49-38-34(45(57-9)42(54-8)33(37(38)48-35)28-11-10-14-50(28)4)32-16-22(2)44(58-32)29-19-30-39(51(29)5)43-40(56-30)23(3)20-55-43/h10-20H,1-9H3\n", "D_homo": -0.129825522722256, "E_homo": -4.941261165392799, "E_lumo_TB": -2.509923824115586, "E_gap": 2.171686295832701, "Energy": -90603.02676788135, "CAN_SMILES": "CSc1c(c2cc(c(s2)c2cc3c(n2C)c2c(o3)c(co2)C)C)c2nc(c3cc(F)c(c(c3)OC)OC)c(nc2c(c1OC)c1cccn1C)c1ccc(c(c1)C)F\t\n", "E_lumo": -2.3893773840276387, "V_oc": 0.8816101199482869, "Unit": "Monomer", "fold": 1, "D_lumo": 0.06027322004397373, "dip": 4.09248614213113}

data:
  {"Val10": [-2.3893773840276387, -1.5949681804322615, -1.121381218064174, -0.8092666203646818, -0.49475742069504525, -0.3973134473417861, -0.23796357078309152, -0.21096987584691926, -0.09235544416670242, 0.43502842837155914], "Occ10": [-6.993543899350577, -6.850303163318308, -6.684150440253521, -6.528338043877993, -6.476799678747843, -6.245693377242891, -6.20231842792005, -5.960953433883913, -5.5949058690841245, -4.941261165392799], "dipole": [0.38468791943339997, -2.5278919592524, 3.1953435293446]}


unique_id: 4438747bfdfe4611a58723ee3438964d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06742758043125807, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)C)F)c1cc(c(c(c1)F)OC)OC)c1cccn1C)OC)SC)c1cc(c(s1)c1oc2c(c(c3c(c2C)c(co3)C)C)c1F)C\t\n", "E_opt": 2.1463062360999174, "Energy": -94976.95760183179, "CAN_SMILES": "COc1cc(cc(c1OC)F)c1nc2c(c3cc(c(s3)c3oc4c(c3F)c(C)c3c(c4C)c(C)co3)C)c(SC)c(c(c2nc1c1ccc(c(c1)C)F)c1cccn1C)OC\t\n", "Name": "A7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D8-CH3_F_CH3_CH3-O_O-p1", "E_lumo": -2.4557459545410705, "InChI": "InChI=1S/C48H40F3N3O5S2/c1-21-16-26(13-14-28(21)49)38-39(27-18-29(50)44(56-8)31(19-27)55-7)53-41-36(48(60-10)45(57-9)35(40(41)52-38)30-12-11-15-54(30)6)32-17-22(2)47(61-32)46-37(51)34-25(5)42-33(23(3)20-58-42)24(4)43(34)59-46/h11-20H,1-10H3\n", "E_homo": -5.30782574652705, "fold": 3, "KS_gap": 2.8520797919859797, "Unit": "Monomer", "dip": 4.694778318201217}

data:
  {"Val10": [-2.4557459545410705, -1.593444342814897, -1.5321098787159733, -0.8663833196298286, -0.7267344865527761, -0.3347000480997171, -0.20324184221599895, -0.14990752560823914, -0.12149883859879974, 0.3179106229226825], "Occ10": [-6.937352387210257, -6.830656542608715, -6.663932380437416, -6.621020024676989, -6.5163922454132965, -6.381124445486167, -6.121146863409363, -5.975429891248877, -5.680376832586662, -5.30782574652705], "dipole": [0.32896598439919994, -0.5221404596214, 4.6540406292368]}


unique_id: ec9e907e26feeb267d4a71fe866fd580
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0493630278987819, "SMILES": "c1(ccc(c2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1cc(c(c(c1)C)OC)OC)c1cc(cn1C)SC)c1c(c(c(n1C)c1cc2c(c3c(c(co3)F)o2)s1)C)C\t\n", "E_opt": 2.2148245060961926, "Energy": -102093.16602657795, "CAN_SMILES": "CSc1cc(n(c1)C)c1ccc(c2c1nc(c1cc(F)c(c(c1)F)SC)c(n2)c1cc(C)c(c(c1)OC)OC)c1n(C)c(c(c1C)C)c1cc2c(s1)c1c(o2)c(co1)F\t\n", "Name": "A7-F_SCH3_F_CH3_OCH3_OCH3_SCH3_H_H_H_CH3_CH3-NCH3_NCH3-D4-H_F-O_O_S-p1", "E_lumo": -2.5274479567152786, "InChI": "InChI=1S/C45H37F3N4O4S3/c1-20-12-23(15-32(53-6)41(20)54-7)35-36(24-13-28(46)44(58-9)29(47)14-24)49-37-26(31-16-25(57-8)18-51(31)4)10-11-27(38(37)50-35)39-21(2)22(3)40(52(39)5)34-17-33-45(59-34)43-42(56-33)30(48)19-55-43/h10-19H,1-9H3\n", "E_homo": -5.325839684075182, "fold": 1, "KS_gap": 2.798391727359903, "Unit": "Monomer", "dip": 2.964219436379464}

data:
  {"Val10": [-2.5274479567152786, -1.8819938802172873, -1.4554281928993063, -0.8333214856102225, -0.6899719040338558, -0.49764182761362813, -0.29834563637116246, -0.20465683428926604, 0.048681169597593, 0.10367538075283919], "Occ10": [-6.925216109043389, -6.80632956350293, -6.727389332646241, -6.478813321313646, -6.310021093804496, -6.269258437539994, -6.163787105309546, -6.024192695004542, -5.860543419453998, -5.325839684075182], "dipole": [0.1399312508872, 2.793891015819, 0.9804025212945999]}


unique_id: e24a4fd6fd440599f30f736535a50a42
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.027461880677594464, "SMILES": "c1(ccc(c2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1cc(c(c(c1)C)OC)OC)c1cc(cn1C)SC)c1c(c(c(n1C)c1cc2c(c3c(c(c2n1C)c1cc(c(F)n1C)SC)ccs3)c1cc(c(o1)F)OC)C)C\t\n", "E_opt": 2.2747902375122067, "E_homo_TB": -5.211225326140546, "DeltaU": 0.05727996758129317, "KS_gap": 2.6562938695406575, "Name": "A7-F_SCH3_F_CH3_OCH3_OCH3_SCH3_H_H_H_CH3_CH3-NCH3_NCH3-D9-F_SCH3_H_F_OCH3_H-NCH3_NCH3_O_S-p1", "InChI": "InChI=1S/C59H52F4N6O4S4/c1-27-18-30(21-43(70-8)55(27)72-10)48-49(31-19-37(60)57(76-13)38(61)20-31)64-50-33(39-22-32(74-11)26-66(39)4)14-15-35(51(50)65-48)52-28(2)29(3)53(69(52)7)41-23-36-47(42-25-44(71-9)59(63)73-42)56-34(16-17-77-56)46(54(36)67(41)5)40-24-45(75-12)58(62)68(40)6/h14-26H,1-13H3\n", "D_homo": -0.028952914729926782, "E_homo": -5.2691311556004, "E_lumo_TB": -2.669491391762475, "E_gap": 2.541733934378071, "Energy": -133395.79943659317, "CAN_SMILES": "CSc1cn(c(c1)c1ccc(c2c1nc(c1cc(F)c(c(c1)F)SC)c(n2)c1cc(C)c(c(c1)OC)OC)c1n(C)c(c(c1C)C)c1cc2c(n1C)c(c1cc(c(n1C)F)SC)c1c(c2c2cc(c(o2)F)OC)scc1)C\t\n", "E_lumo": -2.6128372860597424, "V_oc": 1.4112253261405463, "Unit": "Monomer", "fold": 4, "D_lumo": 0.028327052851366386, "dip": 5.699507841644726}

data:
  {"Val10": [-2.6128372860597424, -1.8594084298170626, -1.6976367399021992, -0.9270374990781433, -0.7100811183058632, -0.5891265074275508, -0.5567449580585537, -0.33146189316281743, -0.2464807346087185, 0.09940319314701354], "Occ10": [-6.361232922302355, -6.324742453643679, -6.268088347940946, -6.207597436808777, -6.163678259765448, -6.109582024349007, -6.073744628954914, -6.045063828085231, -5.651151803996491, -5.2691311556004], "dipole": [-3.2093170321541997, 0.593941225677, 4.6724626958956]}


unique_id: 7b933fba7dfcdf7c84828e93e75dd94b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0497928216853677, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)SC)OC)OC)c1cc(c(c(c1)C)F)SC)c1c(cco1)OC)C)OC)c1c(c(c(n1C)c1c(c2c(cco2)n1C)OC)SC)C\t\n", "E_opt": 2.436349678580882, "Energy": -105038.21199779969, "CAN_SMILES": "COc1ccoc1c1c(C)c(OC)c(c2c1nc(c1cc(OC)c(c(c1)SC)OC)c(n2)c1cc(C)c(c(c1)SC)F)c1n(C)c(c(c1C)SC)c1c(OC)c2c(n1C)cco2\t\n", "Name": "A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D5-OCH3_H-O_NCH3-p1", "E_lumo": -2.304124111613296, "InChI": "InChI=1S/C47H47FN4O7S3/c1-22-18-25(20-30(60-11)34(22)48)35-36(26-19-29(54-7)44(56-9)31(21-26)61-12)49-37-32(45-28(53-6)15-17-59-45)23(2)42(55-8)33(38(37)50-35)39-24(3)47(62-13)41(52(39)5)40-46(57-10)43-27(51(40)4)14-16-58-43/h14-21H,1-13H3\n", "E_homo": -4.962023452929391, "fold": 3, "KS_gap": 2.657899341316095, "Unit": "Monomer", "dip": 3.8613699461025437}

data:
  {"Val10": [-2.304124111613296, -1.505034549621728, -0.7951166996320108, -0.6924209287760489, -0.3587549133452577, -0.23461657030209435, -0.13719980833485962, -0.10596113717888604, 0.210507282284505, 0.40547686314909626], "Occ10": [-6.70613724016121, -6.538569525023156, -6.324279860081265, -6.108439146135984, -6.043050185519428, -5.8929521802090195, -5.77357582972012, -5.738255450660492, -5.710173300283344, -4.962023452929391], "dipole": [-2.3459733520165997, 2.790045354121, -1.2736694289491999]}


unique_id: 438888d9cdce52a86d9e491ba2f496df
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04449440670393247, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)SC)OC)OC)c1cc(c(c(c1)C)F)SC)c1c(cco1)OC)C)OC)c1c(c(c(n1C)c1oc2c3[se]ccc3[SiH2]c2c1)SC)C\t\n", "E_opt": 2.431642108800588, "Energy": -174680.12906019093, "CAN_SMILES": "COc1c(C)c(c2occc2OC)c2c(c1c1n(C)c(c(c1C)SC)c1cc3c(o1)c1c([SiH2]3)cc[se]1)nc(c(n2)c1cc(OC)c(c(c1)SC)OC)c1cc(C)c(c(c1)SC)F\t\n", "Name": "A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D6-O_Se-Si-p1", "E_lumo": -2.3743022761701393, "InChI": "InChI=1S/C47H44FN3O6S3SeSi/c1-21-16-24(18-29(58-9)35(21)48)36-37(25-17-28(53-6)43(55-8)30(19-25)59-10)49-38-33(44-26(52-5)12-14-56-44)22(2)42(54-7)34(39(38)50-36)40-23(3)46(60-11)41(51(40)4)27-20-32-45(57-27)47-31(62-32)13-15-61-47/h12-20H,62H2,1-11H3\n", "E_homo": -5.184449322292569, "fold": 1, "KS_gap": 2.81014704612243, "Unit": "Monomer", "dip": 3.539414517515699}

data:
  {"Val10": [-2.3743022761701393, -1.6232408105115792, -1.536246009391677, -0.8381106895505112, -0.7679869477657167, -0.4099395304570925, -0.2897740497734868, -0.21145968079535785, -0.1965478412540046, -0.16732281266383417], "Occ10": [-6.794628667512452, -6.754845621144828, -6.381423770732435, -6.362158109427184, -6.18724332006255, -6.1269156772465285, -5.945442943850023, -5.829794553246463, -5.770745845573586, -5.184449322292569], "dipole": [-3.0455350535014, 1.6417373796377999, 0.7462370541557999]}


unique_id: 990b421f220721b5615cd6223ad5e8ef
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.048714622031806015, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(cc1)SC)c1ccc(c(c1)SC)F)c1c(c(co1)SC)F)SC)F)c1c(c(c(n1C)c1c(cc(c2c(ccn2C)SC)s1)C)OC)F\t\n", "E_opt": 2.33894380115089, "E_homo_TB": -5.057100035698531, "DeltaU": 0.29434556262557976, "KS_gap": 2.9095502392694432, "Name": "A7-H_SCH3_H_SCH3_F_H_SCH3_F_SCH3_F_OCH3_F-O_NCH3-D2-CH3_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C45H38F4N4O2S6/c1-21-18-28(39-26(57-6)16-17-52(39)2)61-44(21)41-43(54-4)34(49)40(53(41)3)30-33(48)45(60-9)31(42-32(47)29(59-8)20-55-42)38-37(30)51-36(23-12-15-25(46)27(19-23)58-7)35(50-38)22-10-13-24(56-5)14-11-22/h10-20H,1-9H3\n", "D_homo": -0.2567938499119533, "E_homo": -5.570687735522438, "E_lumo_TB": -2.7362409216802477, "E_gap": 2.3208591140182837, "Energy": -133240.62358528632, "CAN_SMILES": "CSc1ccc(cc1)c1nc2c(c3occ(c3F)SC)c(SC)c(c(c2nc1c1ccc(c(c1)SC)F)c1c(F)c(c(n1C)c1sc(cc1C)c1c(SC)ccn1C)OC)F\t\n", "E_lumo": -2.661137496252995, "V_oc": 1.2571000356985313, "Unit": "Monomer", "fold": 0, "D_lumo": 0.03755171271362645, "dip": 3.363955195328209}

data:
  {"Val10": [-2.661137496252995, -1.8114619676421275, -1.176048892587128, -1.1300888615919715, -0.9439629811852996, -0.6246373661893501, -0.5140775047723459, -0.3911092513282304, -0.27233155133186737, 0.08092666203646819], "Occ10": [-6.742110692485423, -6.729158072737825, -6.443792267500284, -6.335572585281377, -6.232577489179146, -6.143024817772954, -6.090044249183511, -5.961143913586084, -5.905142881147936, -5.570687735522438], "dipole": [2.1004836439239996, -1.0302431102593999, 2.4171806203812]}


unique_id: 82998aaf81fcc3bc891d398e2c60fc0a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.11152099180236749, "SMILES": "c1(c(c(cc2c1ncc(n2)SC)OC)F)c1oc2c(c(c3c(c2)c(cn3C)F)F)c1F\t\n", "E_opt": 2.5655602239785367, "E_homo_TB": -5.308778145037903, "DeltaU": 0.3174208179742437, "KS_gap": 3.1704802198571005, "Name": "A9-SCH3_H_OCH3_F---D8-H_F_F_F-O_NCH3-p1", "InChI": "InChI=1S/C21H13F4N3O2S/c1-28-7-9(22)8-4-11-14(17(24)20(8)28)18(25)21(30-11)15-16(23)12(29-2)5-10-19(15)26-6-13(27-10)31-3/h4-7H,1-3H3\n", "D_homo": -0.11736270792309611, "E_homo": -5.543503560884095, "E_lumo_TB": -2.7731395611292897, "E_gap": 2.535638583908613, "Energy": -52267.74086811968, "CAN_SMILES": "CSc1cnc2c(n1)cc(c(c2c1oc2c(c1F)c(F)c1c(c2)c(F)cn1C)F)OC\t\n", "E_lumo": -2.3730233410269945, "V_oc": 1.5087781450379028, "Unit": "Monomer", "fold": 2, "D_lumo": 0.2000581100511476, "dip": 1.9700102208420174}

data:
  {"Val10": [-2.3730233410269945, -1.4117267069441726, -1.0708768856029485, -0.47306994603362457, 0.19529611749688372, 0.20808546892833632, 0.7791164046496829, 0.84632852812987, 1.0334612298194434, 1.3513990641281504], "Occ10": [-8.735725678174665, -8.479149519350907, -8.369378788128609, -7.892934630227963, -7.276923273408337, -7.207234913799933, -6.960672545033142, -6.437234323468412, -6.318320566541928, -5.543503560884095], "dipole": [-0.23526705985519997, 1.2370898913902, -1.5149911819509998]}


unique_id: 8bfc5c0c72532df70f2772589ce82844
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.26843854084551994, "SMILES": "c1(c(ccc2c1ncc(n2)C)F)c1cc2c(c3c(c(co3)F)s2)s1\t\n", "E_opt": 2.157324126295862, "Energy": -49898.93884301234, "CAN_SMILES": "Cc1cnc2c(n1)ccc(c2c1cc2c(s1)c1c(s2)c(co1)F)F\t\n", "Name": "A9-CH3_H_H_F---D4-H_F-O_S_S-p1", "E_lumo": -2.634143801316822, "InChI": "InChI=1S/C17H8F2N2OS2/c1-7-5-20-14-10(21-7)3-2-8(18)13(14)11-4-12-17(23-11)15-16(24-12)9(19)6-22-15/h2-6H,1H3\n", "E_homo": -5.6615737648438245, "fold": 1, "KS_gap": 3.0274299635270023, "Unit": "Monomer", "dip": 3.5328276955830624}

data:
  {"Val10": [-2.634143801316822, -1.4920002957160559, -1.230444453249838, -0.3228903065651417, 0.03249039491309449, 0.5684186426630073, 0.6388961324661185, 0.6897270015596365, 0.9268470193759727, 1.1322929838599454], "Occ10": [-9.580231043440902, -9.215489625170283, -8.617655474214935, -8.17560650824909, -7.682645039031653, -7.474260244857048, -7.222146753341286, -7.12391364979332, -6.420961914625841, -5.6615737648438245], "dipole": [-2.5724996015524, -2.4213351042182, -0.0159260720868]}


unique_id: 999bb7deb00d1b2385f455d30e037367
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.040690784730753, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)C)F)c1cc(c(c(c1)F)OC)OC)c1cccn1C)OC)SC)c1cc(c(s1)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(cs3)SC)c1cc(c(s1)C)F)C)C\t\n", "E_opt": 2.5576172204164322, "Energy": -157070.97680599653, "CAN_SMILES": "CSc1ccc(s1)c1c2c(SC)csc2c(c2c1n(C)c(c2C)c1sc(cc1C)c1c(SC)c(OC)c(c2c1nc(c1cc(F)c(c(c1)OC)OC)c(n2)c1ccc(c(c1)C)F)c1cccn1C)c1sc(c(c1)F)C\t\n", "Name": "A7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p1", "E_lumo": -2.4534329867289997, "InChI": "InChI=1S/C58H49F3N4O3S7/c1-26-20-30(15-16-32(26)59)48-49(31-22-34(61)54(67-8)36(23-31)66-7)63-51-47(58(71-12)55(68-9)43(50(51)62-48)35-14-13-19-64(35)5)38-21-27(2)56(75-38)52-28(3)42-45(39-24-33(60)29(4)73-39)57-46(40(69-10)25-72-57)44(53(42)65(52)6)37-17-18-41(70-11)74-37/h13-25H,1-12H3\n", "E_homo": -5.127686371045739, "fold": 2, "KS_gap": 2.674253384316739, "Unit": "Monomer", "dip": 8.169458919114366}

data:
  {"Val10": [-2.4534329867289997, -1.7472158852385964, -1.5085720298048957, -1.257574205116132, -0.9861134181370446, -0.7861369422439697, -0.7028156782373571, -0.4431374214068206, -0.3325775599898165, -0.21643936443781703], "Occ10": [-6.67816393532816, -6.575141627839906, -6.513943220671104, -6.304306702739378, -6.161147600865183, -6.031539769231121, -5.970477418992441, -5.907319792029885, -5.811780615698331, -5.127686371045739], "dipole": [-4.172084665526199, 1.4306842630516, 6.876547906779599]}


unique_id: fc2da18043b2ba332c6483b7637925ba
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06276244165584145, "SMILES": "c1(c(c(cc2c1nc(c(n2)F)SC)SC)SC)c1oc2c(c(c3c(c2OC)c(co3)C)F)c1F\t\n", "E_opt": 2.549774898943724, "Energy": -73918.81644760052, "CAN_SMILES": "CSc1c(SC)cc2c(c1c1oc3c(c1F)c(F)c1c(c3OC)c(C)co1)nc(c(n2)F)SC\t\n", "Name": "A9-F_SCH3_SCH3_SCH3---D8-OCH3_F_F_CH3-O_O-p1", "E_lumo": -2.6375452245698683, "InChI": "InChI=1S/C23H17F3N2O3S3/c1-8-7-30-17-11(8)19(29-2)20-12(14(17)24)15(25)18(31-20)13-16-9(6-10(32-3)21(13)33-4)27-22(26)23(28-16)34-5/h6-7H,1-5H3\n", "E_homo": -5.592728958202175, "fold": 2, "KS_gap": 2.9551837336323064, "Unit": "Monomer", "dip": 2.2219573712622287}

data:
  {"Val10": [-2.6375452245698683, -1.5734711854730115, -1.343453339409035, -0.6274945617219087, 0.11526743119921964, 0.21170458326957714, 0.2537733860632489, 0.4805530771903255, 0.6931284248126824, 0.8630363191488315], "Occ10": [-8.217811367972883, -8.004501312927868, -7.81652505827154, -7.6677604108763235, -7.235181007246958, -6.88458950970901, -6.647796028524966, -6.467792709973777, -6.202046314059807, -5.592728958202175], "dipole": [0.34809846906499997, 0.0111343725276, -2.19449266148]}


unique_id: 89d36ed189a1180e2718903e1c573709
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04427895051848323, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)SC)OC)OC)c1cc(c(c(c1)C)F)SC)c1c(cco1)OC)C)OC)c1c(c(c(n1C)c1c(cc(c2cccs2)o1)C)SC)C\t\n", "E_opt": 2.429203968596994, "Energy": -113358.31369514018, "CAN_SMILES": "COc1c(C)c(c2occc2OC)c2c(c1c1n(C)c(c(c1C)SC)c1oc(cc1C)c1cccs1)nc(c(n2)c1cc(OC)c(c(c1)SC)OC)c1cc(C)c(c(c1)SC)F\t\n", "Name": "A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D2-CH3_H-S_O-p1", "E_lumo": -2.315253568497263, "InChI": "InChI=1S/C48H46FN3O6S4/c1-23-18-27(21-33(59-10)37(23)49)38-39(28-20-31(54-7)46(56-9)34(22-28)60-11)50-40-35(47-29(53-6)15-16-57-47)25(3)45(55-8)36(41(40)51-38)42-26(4)48(61-12)43(52(42)5)44-24(2)19-30(58-44)32-14-13-17-62-32/h13-22H,1-12H3\n", "E_homo": -5.272532578853445, "fold": 0, "KS_gap": 2.9572790103561823, "Unit": "Monomer", "dip": 4.283638645982922}

data:
  {"Val10": [-2.315253568497263, -1.5176062099649856, -1.4873471487058891, -0.7493471483390252, -0.5998750049071758, -0.24609977520437734, -0.14326794741829352, -0.0773347590812517, -0.05891265074275508, 0.20256155756538977], "Occ10": [-6.896834633419975, -6.696422775350511, -6.523875376569998, -6.278428674630205, -6.23521699362351, -6.1403581019425655, -5.954368278466016, -5.873849787219913, -5.668512668280038, -5.272532578853445], "dipole": [-0.5937572032666, 4.0263330704736, 1.3362838166116]}


unique_id: 26218aedc76419d2ee5846e6d09f73f2
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04376354697411944, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)SC)OC)OC)c1cc(c(c(c1)C)F)SC)c1c(cco1)OC)C)OC)c1c(c(c(n1C)c1c(c2c(c(cn2C)C)s1)SC)SC)C\t\n", "E_opt": 2.5013604009436676, "Energy": -123686.06327361587, "CAN_SMILES": "COc1ccoc1c1c(C)c(OC)c(c2c1nc(c1cc(OC)c(c(c1)SC)OC)c(n2)c1cc(C)c(c(c1)SC)F)c1c(C)c(c(n1C)c1sc2c(c1SC)n(cc2C)C)SC\t\n", "Name": "A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D5-SCH3_CH3-NCH3_S-p1", "E_lumo": -2.238082077732157, "InChI": "InChI=1S/C48H49FN4O5S5/c1-22-17-26(19-30(59-11)34(22)49)35-36(27-18-29(55-8)43(57-10)31(20-27)60-12)50-37-32(44-28(54-7)15-16-58-44)24(3)42(56-9)33(38(37)51-35)39-25(4)46(61-13)41(53(39)6)48-47(62-14)40-45(63-48)23(2)21-52(40)5/h15-21H,1-14H3\n", "E_homo": -5.4430119122961065, "fold": 4, "KS_gap": 3.2049298345639494, "Unit": "Monomer", "dip": 4.977466465059624}

data:
  {"Val10": [-2.238082077732157, -1.4454144028423392, -0.8257839316814727, -0.7480954245819043, -0.6120384944600681, -0.3200603224186075, -0.10264134808391324, -0.061851480433386744, 0.05624593491236709, 0.2325212935782181], "Occ10": [-6.520310685000806, -6.249339702970157, -6.2408769619165785, -6.040056933056748, -5.947946391364265, -5.918177135053607, -5.74067726401666, -5.699207111715524, -5.600375357675023, -5.4430119122961065], "dipole": [-1.4430053767866, 3.4012379182492, 3.3353393405802]}


unique_id: 50f6fe9726465f4779bea468e19c5999
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08995646971456853, "SMILES": "c1(c(c(cc2c1nc(c(n2)F)SC)SC)SC)c1[se]c2c3occc3[SiH2]c2c1\t\n", "E_opt": 2.2014310618978925, "Energy": -133434.56281518252, "CAN_SMILES": "CSc1c(SC)cc2c(c1c1cc3c([se]1)c1c([SiH2]3)cco1)nc(c(n2)F)SC\t\n", "Name": "A9-F_SCH3_SCH3_SCH3---D6-O_Se-Si-p1", "E_lumo": -2.5598295060842755, "InChI": "InChI=1S/C19H15FN2OS3SeSi/c1-24-9-6-8-14(22-19(26-3)18(20)21-8)13(16(9)25-2)10-7-12-17(27-10)15-11(28-12)4-5-23-15/h4-7H,28H2,1-3H3\n", "E_homo": -5.539666755454659, "fold": 4, "KS_gap": 2.9798372493703837, "Unit": "Monomer", "dip": 2.4923115487379497}

data:
  {"Val10": [-2.5598295060842755, -1.7689305712860413, -1.4362985885241761, -0.7483403270561236, -0.24068470938552827, 0.1689554958252962, 0.3006313927972093, 0.36680948360847043, 0.4042251393919754, 0.4853967039026629], "Occ10": [-8.073509387885665, -8.038760447932546, -7.824089823586314, -7.558425061830416, -7.391455997184899, -6.882956826547548, -6.608121827701439, -6.494242177189462, -6.120384944600681, -5.539666755454659], "dipole": [1.2980943371362, -0.5339209439821999, 2.0594893477375997]}


unique_id: df861d463e7b91d3e2a81da80d57986e
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.043923025869401805, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(cc1)SC)c1ccc(c(c1)SC)F)c1c(c(co1)SC)F)SC)F)c1c(c(c(n1C)c1ccc(c2cc(cn2C)OC)o1)OC)F\t\n", "E_opt": 2.0517330639559077, "Energy": -114593.31077654022, "CAN_SMILES": "CSc1ccc(cc1)c1nc2c(c3occ(c3F)SC)c(SC)c(c(c2nc1c1ccc(c(c1)SC)F)c1c(F)c(c(n1C)c1ccc(o1)c1cc(cn1C)OC)OC)F\t\n", "Name": "A7-H_SCH3_H_SCH3_F_H_SCH3_F_SCH3_F_OCH3_F-O_NCH3-D1-H_OCH3-NCH3_O-p1", "E_lumo": -2.697029314419135, "InChI": "InChI=1S/C44H36F4N4O4S4/c1-51-19-23(53-3)18-26(51)27-15-16-28(56-27)40-43(54-4)35(48)41(52(40)2)31-34(47)44(60-8)32(42-33(46)30(59-7)20-55-42)39-38(31)50-37(22-11-14-25(45)29(17-22)58-6)36(49-39)21-9-12-24(57-5)13-10-21/h9-20H,1-8H3\n", "E_homo": -4.85241599002324, "fold": 2, "KS_gap": 2.155386675604105, "Unit": "Monomer", "dip": 5.2041950850027066}

data:
  {"Val10": [-2.697029314419135, -1.865013975338082, -1.2345533725395175, -0.9580856905319461, -0.857893367190226, -0.5847454742776277, -0.4714100514861381, -0.3587549133452577, -0.2573108662464167, 0.19339132047517799], "Occ10": [-6.966305301940184, -6.780669226481951, -6.53062380030404, -6.352552490160582, -6.277993292453815, -6.214536340244991, -6.088438777408073, -5.975974118969363, -5.743371191233073, -4.85241599002324], "dipole": [-4.2221080060283995, -0.22312742678459999, 3.0344133897037997]}


unique_id: b9e9c2e8d8feb5b4f3f3138547df931e
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03158643216456037, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(cc1)SC)c1ccc(c(c1)SC)F)c1c(c(co1)SC)F)SC)F)c1c(c(c(n1C)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)c(cs3)OC)c2ccc(cc2)C)c1C)OC)F\t\n", "E_opt": 2.3393574142537545, "Energy": -146119.42881013174, "CAN_SMILES": "CSc1ccc(cc1)c1nc2c(c3occ(c3F)SC)c(SC)c(c(c2nc1c1ccc(c(c1)SC)F)c1c(F)c(c(n1C)c1oc2c(c1C)c(c1ccc(cc1)C)c1c(c2c2cc(C)c(c(c2)F)F)c(OC)cs1)OC)F\t\n", "Name": "A7-H_SCH3_H_SCH3_F_H_SCH3_F_SCH3_F_OCH3_F-O_NCH3-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p1", "E_lumo": -2.681682092701392, "InChI": "InChI=1S/C60H45F6N3O4S5/c1-26-11-13-29(14-12-26)41-39-28(3)55(73-56(39)40(42-36(70-5)25-78-59(41)42)32-21-27(2)45(63)35(62)22-32)54-58(71-6)48(66)53(69(54)4)43-47(65)60(77-10)44(57-46(64)38(76-9)24-72-57)52-51(43)68-50(31-17-20-34(61)37(23-31)75-8)49(67-52)30-15-18-33(74-7)19-16-30/h11-25H,1-10H3\n", "E_homo": -5.265512041259159, "fold": 4, "KS_gap": 2.583829948557767, "Unit": "Monomer", "dip": 2.6318453629509415}

data:
  {"Val10": [-2.681682092701392, -1.825666311146847, -1.4380129058437112, -1.090686774628688, -0.9249694337402914, -0.5711125698794197, -0.5654526015863514, -0.5305403933170881, -0.48278441084432366, -0.45089266642376524], "Occ10": [-6.758355889941971, -6.6221356915039875, -6.520147416684659, -6.500092625184701, -6.271979576142431, -6.206590615525876, -6.074016742815158, -5.964354857136958, -5.698608461222988, -5.265512041259159], "dipole": [-0.656610515053, -2.3629522152966, 0.9549499851997999]}


unique_id: 3293d9a1b9a2c1eca55860ea67b2d866
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07718779548833055, "SMILES": "c1(c(c(cc2c1nc(c(n2)F)SC)SC)SC)c1ccc(c2cc(cn2C)OC)n1C\t\n", "E_opt": 2.470344863148057, "Energy": -66430.3541885334, "CAN_SMILES": "CSc1c(SC)cc2c(c1c1ccc(n1C)c1cc(cn1C)OC)nc(c(n2)F)SC\t\n", "Name": "A9-F_SCH3_SCH3_SCH3---D1-H_OCH3-NCH3_NCH3-p1", "E_lumo": -2.3449411906498474, "InChI": "InChI=1S/C22H23FN4OS3/c1-26-11-12(28-3)9-16(26)14-7-8-15(27(14)2)18-19-13(10-17(29-4)20(18)30-5)24-21(23)22(25-19)31-6/h7-11H,1-6H3\n", "E_homo": -5.0525013114604125, "fold": 0, "KS_gap": 2.707560120810565, "Unit": "Monomer", "dip": 2.491119587221206}

data:
  {"Val10": [-2.3449411906498474, -1.29787426781822, -0.6287462854790296, 0.05643641461453766, 0.1688738616672231, 0.360033848488403, 0.5058052434209384, 0.8021100258402732, 0.8974315110836317, 1.0710401539190946], "Occ10": [-8.493870879190089, -7.629283511037868, -7.34535990925962, -7.020401537356626, -6.628367098903568, -6.596883525273375, -6.316034810115881, -6.055785114178833, -5.868625201103234, -5.0525013114604125], "dipole": [0.4129775524134, 2.2625245265668, 0.9571358867598]}


unique_id: e4c3f0906234eeefed3cb5c28870d252
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10268762519461808, "SMILES": "c1(c(ccc2c1ncc(n2)C)F)c1c(c2c(cco2)n1C)OC\t\n", "E_opt": 2.481403570422117, "E_homo_TB": -4.692521885744059, "DeltaU": 0.31755687490436557, "KS_gap": 2.9192102813080933, "Name": "A9-CH3_H_H_F---D5-OCH3_H-O_NCH3-p1", "InChI": "InChI=1S/C17H14FN3O2/c1-9-8-19-14-11(20-9)5-4-10(18)13(14)15-17(22-3)16-12(21(15)2)6-7-23-16/h4-8H,1-3H3\n", "D_homo": -0.21037122535438257, "E_homo": -5.113264336452824, "E_lumo_TB": -2.4084253542446965, "E_gap": 2.284096531499362, "Energy": -29145.336666543913, "CAN_SMILES": "COc1c(c2c(F)ccc3c2ncc(n3)C)n(c2c1occ2)C\t\n", "E_lumo": -2.1940540551447305, "V_oc": 0.8925218857440587, "Unit": "Monomer", "fold": 0, "D_lumo": 0.107185649549983, "dip": 2.523115971388179}

data:
  {"Val10": [-2.1940540551447305, -0.9575414628114589, -0.5587858120103814, 0.1702888537404902, 0.9305205564892621, 1.0663870069089278, 1.3905290372311905, 1.5296880653598046, 1.6403295609348818, 1.767706058914945], "Occ10": [-9.305913060929257, -9.255000557677665, -8.580158184273358, -8.238981826299842, -7.465389333013104, -7.239507617624831, -6.970767969248181, -6.9454069574734705, -5.920163566233386, -5.113264336452824], "dipole": [-0.7860814644517999, -0.29415219778639995, 2.3794252711226]}


unique_id: 2eb3e28f8ec7c6089dc4501576da5773
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04351063012564819, "SMILES": "c1(c(c(cc2c1nc(c(n2)F)SC)SC)SC)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F\t\n", "E_opt": 2.2146176995738642, "Energy": -116357.7671347272, "CAN_SMILES": "CSc1cc2nc(F)c(nc2c(c1SC)c1c(F)c2c(n1C)c(c1cc(c(n1C)SC)SC)c1c(c2c2cc(c(s2)C)C)occ1C)SC\t\n", "Name": "A9-F_SCH3_SCH3_SCH3---D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "E_lumo": -2.726744147957744, "InChI": "InChI=1S/C36H34F2N4OS6/c1-15-11-20(49-17(15)3)25-26-28(37)31(27-29-18(12-21(44-6)33(27)46-8)39-34(38)35(40-29)47-9)42(5)30(26)24(23-16(2)14-43-32(23)25)19-13-22(45-7)36(48-10)41(19)4/h11-14H,1-10H3\n", "E_homo": -5.046269904060832, "fold": 4, "KS_gap": 2.319525756103088, "Unit": "Monomer", "dip": 1.3959968720812939}

data:
  {"Val10": [-2.726744147957744, -1.7098002294550914, -1.3379294280460887, -0.7935656506286219, -0.18324147348808903, -0.11284561784305094, 0.05213701562268764, 0.4030550497929276, 0.4298582650269293, 0.49660779494470214], "Occ10": [-6.789812252186139, -6.580475059500682, -6.513698318196885, -6.406131709242561, -6.333694999645695, -6.275625901869695, -6.123323774291312, -5.839753920531381, -5.364207738369539, -5.046269904060832], "dipole": [0.3148953868924, -1.0310132592974, 0.8869384540809999]}


unique_id: 21930903f693ed609da6dcbf01a3322f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04569331068870057, "SMILES": "c1(c(c(c(c2c1nc(c(n2)C)OC)c1c(c(co1)C)SC)OC)C)c1c(c(c(o1)c1ccc(c2c(cco2)OC)s1)F)C\t\n", "E_opt": 2.1198948648088844, "Energy": -73321.62733982973, "CAN_SMILES": "COc1c(C)c(c2oc(c(c2C)F)c2ccc(s2)c2occc2OC)c2c(c1c1occ(c1SC)C)nc(c(n2)OC)C\t\n", "Name": "A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D3-OCH3_H-O_S-p1", "E_lumo": -2.005288670293695, "InChI": "InChI=1S/C32H29FN2O6S2/c1-14-13-40-30(31(14)42-8)22-25-24(35-32(38-7)17(4)34-25)21(15(2)26(22)37-6)27-16(3)23(33)29(41-27)20-10-9-19(43-20)28-18(36-5)11-12-39-28/h9-13H,1-8H3\n", "E_homo": -4.912661998681189, "fold": 2, "KS_gap": 2.9073733283874943, "Unit": "Monomer", "dip": 3.8765994760807874}

data:
  {"Val10": [-2.005288670293695, -1.4573057785349877, -0.6598761110909057, -0.5501325912546325, -0.022068434065761835, 0.2545080934859068, 0.6222971869912545, 0.6722300803459684, 0.7874703001591636, 0.849294569206526], "Occ10": [-7.367890936887796, -7.237602820603127, -7.094906312291344, -6.951611153487026, -6.882004428036695, -6.477044581222062, -6.294565026542655, -6.1509977538780936, -5.870638843669037, -4.912661998681189], "dipole": [2.4016223389405997, 0.6523014930591999, -2.9723284477332]}


unique_id: 45c016b44e56874904c2954f171302c8
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0660916168326231, "SMILES": "c1(c(c(c(c2nn(nc12)C)c1c(c2c(c(cn2C)SC)n1C)SC)C)F)c1c(c2c(s1)c(c(o2)c1c(c2c(c(co2)OC)n1C)OC)C)SC\t\n", "E_opt": 2.5316902118065627, "Energy": -100067.29450334825, "CAN_SMILES": "CSc1c(sc2c1oc(c2C)c1n(C)c2c(c1OC)occ2OC)c1c(F)c(C)c(c2c1nn(n2)C)c1c(SC)c2c(n1C)c(cn2C)SC\t\n", "Name": "A3-SCH3_SCH3_CH3_F_CH3_SCH3-NCH3_NCH3_NCH3_S_O-D5-OCH3_OCH3-O_NCH3-p1", "E_lumo": -1.8499660788666072, "InChI": "InChI=1S/C35H35FN6O4S4/c1-14-18(25-34(48-10)26-24(41(25)5)17(47-9)12-39(26)3)21-22(38-42(6)37-21)19(20(14)36)33-35(49-11)31-32(50-33)15(2)28(46-31)27-29(44-8)30-23(40(27)4)16(43-7)13-45-30/h12-13H,1-11H3\n", "E_homo": -5.005425613638257, "fold": 3, "KS_gap": 3.15545953477165, "Unit": "Monomer", "dip": 2.371205923456455}

data:
  {"Val10": [-1.8499660788666072, -1.0099505922943903, -0.28582839879995353, -0.08424645113144098, 0.19012595415225395, 0.2930938388684596, 0.42485136999844575, 0.4845803623219319, 0.5782963757898527, 0.7047476866450872], "Occ10": [-6.789186390307578, -6.58744117432292, -6.272469381090868, -6.207216477404437, -6.0608736433653885, -6.0222062638247635, -5.853686150175857, -5.664839131166748, -5.202953064789139, -5.005425613638257], "dipole": [0.9600710950405998, 2.1528758916982, 0.256917143934]}


unique_id: b79ea0a0f81c5c68fcfbfca5e40bc806
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05918689371766274, "SMILES": "c1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)c1c(c(c(n1C)c1cc2c(c3c(c(co3)F)s2)s1)C)SC\t\n", "E_opt": 2.0112887809082167, "E_homo_TB": -5.094080309305645, "DeltaU": 0.23725607474645827, "KS_gap": 2.715396999985583, "Name": "A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D4-H_F-O_S_S-p1", "InChI": "InChI=1S/C27H19F2N3O2S5/c1-10-6-12(23-18(29)16(35-4)9-34-23)19-20(31-39-30-19)17(10)22-25(36-5)11(2)21(32(22)3)14-7-15-27(37-14)24-26(38-15)13(28)8-33-24/h6-9H,1-5H3\n", "D_homo": -0.17167663442773318, "E_homo": -5.437433578161111, "E_lumo_TB": -2.8531954588129786, "E_gap": 2.2408848504926664, "Energy": -96495.90257389323, "CAN_SMILES": "CSc1c(C)c(n(c1c1c(C)cc(c2c1nsn2)c1occ(c1F)SC)C)c1cc2c(s1)c1c(s2)c(co1)F\t\n", "E_lumo": -2.7220365781755285, "V_oc": 1.294080309305645, "Unit": "Monomer", "fold": 0, "D_lumo": 0.06557944031872509, "dip": 3.695148274842924}

data:
  {"Val10": [-2.7220365781755285, -1.577961064167032, -1.0112839502095843, -0.2995429373562346, -0.16661531662720064, -0.031537996402241635, 0.0026122930583392556, 0.11866885445226556, 0.1694725121597592, 0.27320231568464715], "Occ10": [-7.760224700587124, -7.69995148054315, -7.291971169879813, -6.887963721576032, -6.578787953567171, -6.53628376859711, -6.354811035200604, -6.044982193927159, -5.980600054593506, -5.437433578161111], "dipole": [-2.1723543079946, -2.8000849966463996, -1.0461938372823998]}


unique_id: 9ea694a1823a907579b36045807fcfb1
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07169092913911244, "SMILES": "c1(c(c(c(c2nsnc12)c1c(c2c(o1)c(co2)F)OC)C)SC)c1c(c2c(o1)c(c(n2C)c1cc(c(c2cccs2)s1)SC)C)C\t\n", "E_opt": 1.8101041194749996, "E_homo_TB": -4.8283067020056505, "DeltaU": 0.1355399137873734, "KS_gap": 2.2497013395645618, "Name": "A3-F_OCH3_CH3_SCH3_CH3_CH3-S_O_O_O_NCH3-D3-H_SCH3-S_S-p1", "InChI": "InChI=1S/C33H26FN3O4S5/c1-13-20(29-30(38-5)31-28(41-29)16(34)12-39-31)22-23(36-46-35-22)21(32(13)43-7)26-15(3)25-27(40-26)14(2)24(37(25)4)18-11-19(42-6)33(45-18)17-9-8-10-44-17/h8-12H,1-7H3\n", "D_homo": -0.09910386790074543, "E_homo": -5.026514437807141, "E_lumo_TB": -2.8496851900158355, "E_gap": 1.978621511989815, "Energy": -104209.87965723085, "CAN_SMILES": "CSc1c(c2oc3c(c2C)n(c(c3C)c2cc(c(s2)c2cccs2)SC)C)c2nsnc2c(c1C)c1oc2c(c1OC)occ2F\t\n", "E_lumo": -2.7768130982425796, "V_oc": 1.0283067020056504, "Unit": "Monomer", "fold": 3, "D_lumo": 0.036436045886627966, "dip": 3.4582212392676954}

data:
  {"Val10": [-2.7768130982425796, -1.7255284105771755, -1.0638019252366129, -0.6873051882034679, -0.4767162717608897, -0.25499789843434545, -0.0896343055642657, 0.0003809594043411414, 0.19858869520583214, 0.4974785592974819], "Occ10": [-7.234936104772737, -7.174173079780326, -7.134961472519214, -6.986414516212192, -6.420853069081744, -6.346919733253538, -6.121609456971777, -6.045553633033671, -5.795154458837443, -5.026514437807141], "dipole": [-0.2728612624174, 2.9830269108218, 1.728117854924]}


unique_id: 70d21b08404c41b39a4d1391851fb8a7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.049591422830405775, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1ccc(c(c1)SC)OC)SC)OC)c1cc2c(c3c(c(co3)SC)o2)n1C\t\n", "E_opt": 2.3286715029535117, "Energy": -98217.36524148693, "CAN_SMILES": "CSc1cc2nc(c3cc(F)c(c(c3)F)SC)c(nc2c(c1OC)c1cc2c(n1C)c1c(o2)c(co1)SC)c1ccc(c(c1)SC)OC\t\n", "Name": "A6-F_SCH3_F_SCH3_OCH3_H_SCH3_OCH3---D4-H_SCH3-O_O_NCH3-p1", "E_lumo": -2.499773977128497, "InChI": "InChI=1S/C35H29F2N3O4S4/c1-40-21(14-23-31(40)34-33(44-23)26(47-6)15-43-34)27-30-20(13-25(46-5)32(27)42-3)38-29(17-10-18(36)35(48-7)19(37)11-17)28(39-30)16-8-9-22(41-2)24(12-16)45-4/h8-15H,1-7H3\n", "E_homo": -5.213755985040812, "fold": 0, "KS_gap": 2.7139820079123154, "Unit": "Monomer", "dip": 3.3546467666486017}

data:
  {"Val10": [-2.499773977128497, -1.8606873649602076, -0.9126426758712529, -0.7883410645119434, -0.6141609825699686, -0.37823826573870467, -0.32974757584328224, -0.14585302909060843, 0.3334483243425962, 0.40923203442045897], "Occ10": [-7.275617126879167, -7.155941451144, -6.954223446545366, -6.660367688868225, -6.529753035951262, -6.390757276138793, -6.2669726811139475, -6.191080125491986, -5.694309062231138, -5.213755985040812], "dipole": [-3.0437095715241997, 1.169628902455, -0.7883243011222]}


unique_id: 9e980793b4c0a1787807c176ab107962
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12280771683417402, "SMILES": "c1(c(ccc2c1ncc(n2)C)F)c1oc2c(c(c3c(c2OC)c(co3)C)F)c1F\t\n", "E_opt": 2.647575341456104, "Energy": -39271.401762127396, "CAN_SMILES": "COc1c2oc(c(c2c(c2c1c(C)co2)F)F)c1c(F)ccc2c1ncc(n2)C\t\n", "Name": "A9-CH3_H_H_F---D8-OCH3_F_F_CH3-O_O-p1", "E_lumo": -2.555448472934352, "InChI": "InChI=1S/C21H13F3N2O3/c1-8-7-28-18-12(8)20(27-3)21-14(15(18)23)16(24)19(29-21)13-10(22)4-5-11-17(13)25-6-9(2)26-11/h4-7H,1-3H3\n", "E_homo": -5.632974598132214, "fold": 0, "KS_gap": 3.077526125197862, "Unit": "Monomer", "dip": 5.512504719762041}

data:
  {"Val10": [-2.555448472934352, -1.3856854105188532, -1.2609212055971293, -0.5183224809921472, 0.1499619483802879, 0.7279045761518238, 0.7917696991510137, 0.8787372888848914, 1.1877769999636303, 1.3045682687802143], "Occ10": [-9.23004771669332, -8.851101954917983, -8.67637764525552, -7.905179753938928, -7.781449581686131, -7.427320603965015, -7.2792634526064335, -7.078389000974554, -6.488772688598564, -5.632974598132214], "dipole": [-1.5298792049713998, -5.243416370748599, -0.7441523140865999]}


unique_id: b65c9e5c11c65e074a78f01cf6adb9af
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07268620851337612, "SMILES": "c1(cc(c(c2nn(nc12)C)c1c(c2c(c(cn2C)OC)n1C)SC)F)c1c(c2c(o1)c(c(n2C)c1oc2c3sccc3[nH]c2c1)F)SC\t\n", "E_opt": 1.9032976743328618, "Energy": -89185.72260572996, "CAN_SMILES": "CSc1c(oc2c1n(C)c(c2F)c1cc2c(o1)c1c([nH]2)ccs1)c1cc(F)c(c2c1nn(n2)C)c1c(SC)c2c(n1C)c(cn2C)OC\t\n", "Name": "A3-OCH3_SCH3_F_H_F_SCH3-NCH3_NCH3_NCH3_O_NCH3-D7---S_O-p1", "E_lumo": -2.1572642612397863, "InChI": "InChI=1S/C33H27F2N7O3S3/c1-39-12-18(43-5)24-26(39)32(46-6)25(41(24)3)19-14(34)10-13(21-22(19)38-42(4)37-21)28-33(47-7)27-30(45-28)20(35)23(40(27)2)17-11-16-29(44-17)31-15(36-16)8-9-48-31/h8-12,36H,1-7H3\n", "E_homo": -4.771951921549186, "fold": 1, "KS_gap": 2.6146876603093996, "Unit": "Monomer", "dip": 3.553603851966289}

data:
  {"Val10": [-2.1572642612397863, -1.161381955519994, -0.4841994029175907, -0.014177132118695333, 0.05447719482078322, 0.324767892200823, 0.3684965895419812, 0.6089908192253389, 0.7418912285683485, 0.8218654920939639], "Occ10": [-6.969978839053474, -6.757185800342922, -6.6411020275629715, -6.503330780121601, -6.234536708972901, -6.053934739929176, -5.95545673390699, -5.42546056831039, -5.024528006627363, -4.771951921549186], "dipole": [-3.1227662598859998, 1.5172078386375998, -0.7579654327236]}


unique_id: 23a6eded17c94c4b7b1ebe65955ed039
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.047714511334009634, "SMILES": "c1(c(ccc2c1ncc(n2)C)F)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(cs3)SC)c1cc(c(s1)C)F)C\t\n", "E_opt": 2.4830035999184474, "Energy": -97687.59344737379, "CAN_SMILES": "CSc1ccc(s1)c1c2c(SC)csc2c(c2c1n(C)c(c2C)c1c(F)ccc2c1ncc(n2)C)c1sc(c(c1)F)C\t\n", "Name": "A9-CH3_H_H_F---D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p1", "E_lumo": -2.5135429384568266, "InChI": "InChI=1S/C32H25F2N3S5/c1-14-12-35-29-19(36-14)8-7-17(33)25(29)30-15(2)24-27(21-11-18(34)16(3)41-21)32-28(22(38-5)13-40-32)26(31(24)37(30)4)20-9-10-23(39-6)42-20/h7-13H,1-6H3\n", "E_homo": -5.287417207008775, "fold": 1, "KS_gap": 2.7738742685519484, "Unit": "Monomer", "dip": 5.30760043422575}

data:
  {"Val10": [-2.5135429384568266, -1.3890868337718991, -1.283642712927476, -1.0481281668865774, -0.7332380078125997, -0.6132630068311646, -0.2887944398766095, 0.2696648355014794, 0.3699115816152483, 0.5075195607404734], "Occ10": [-7.2151806385190485, -7.058225363930497, -6.937379598596283, -6.739716090515279, -6.615115153909701, -6.405560270136049, -6.3081162967827895, -6.086261866526124, -5.9196737612849475, -5.287417207008775], "dipole": [-5.0014891738496, -1.4477157404738, 1.0294889742212]}


unique_id: bebccc128f832cfc435cb2c2957c4a7a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07642080254304258, "SMILES": "c1(c(ccc2c1nc(c(n2)OC)SC)OC)c1ccc(c2cc(cn2C)OC)o1\t\n", "E_opt": 2.4778497634033556, "Energy": -45622.817610924634, "CAN_SMILES": "COc1cn(c(c1)c1ccc(o1)c1c(OC)ccc2c1nc(SC)c(n2)OC)C\t\n", "Name": "A9-OCH3_SCH3_H_OCH3---D1-H_OCH3-NCH3_O-p1", "E_lumo": -1.8738576757960013, "InChI": "InChI=1S/C21H21N3O4S/c1-24-11-12(25-2)10-14(24)15-8-9-17(28-15)18-16(26-3)7-6-13-19(18)23-21(29-5)20(22-13)27-4/h6-11H,1-5H3\n", "E_homo": -4.789040671972489, "fold": 1, "KS_gap": 2.9151829961764877, "Unit": "Monomer", "dip": 2.705109342735801}

data:
  {"Val10": [-1.8738576757960013, -0.6575359318928101, -0.4699678480268467, 0.05458604036488069, 0.594922532650741, 0.7872526090709687, 1.1322929838599454, 1.2627715798467865, 1.2999967559281207, 1.3935495010798953], "Occ10": [-8.542388780471535, -8.155061911800692, -7.696767748378299, -7.5774730320474735, -7.131913797284485, -7.009027177998441, -6.325096201661996, -6.009199221305116, -5.830910220073462, -4.789040671972489], "dipole": [-1.9074326975573999, 1.876887519177, 0.3957401935652]}


unique_id: b70c839d4d6c218894c32bd0c01d2b5d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.055524228394260425, "SMILES": "c1(c(ccc2c1nc(c(n2)OC)SC)OC)c1c(cc(c2cccn2C)o1)C\t\n", "E_opt": 2.912810163317772, "Energy": -43575.7447417237, "CAN_SMILES": "COc1ccc2c(c1c1oc(cc1C)c1cccn1C)nc(c(n2)OC)SC\t\n", "Name": "A9-OCH3_SCH3_H_OCH3---D2-CH3_H-NCH3_O-p1", "E_lumo": -1.84468706997788, "InChI": "InChI=1S/C21H21N3O3S/c1-12-11-16(14-7-6-10-24(14)2)27-19(12)17-15(25-3)9-8-13-18(17)23-21(28-5)20(22-13)26-4/h6-11H,1-5H3\n", "E_homo": -5.144312527906627, "fold": 1, "KS_gap": 3.299625457928747, "Unit": "Monomer", "dip": 0.843100821018035}

data:
  {"Val10": [-1.84468706997788, -0.6146235761323829, -0.5716840089859314, -0.12794793708657476, 0.43968157538172586, 0.9887257111953838, 1.1746066891278366, 1.232294827499495, 1.298908300487146, 1.3827465808282215], "Occ10": [-8.56372250711464, -8.009753110430571, -7.611977069526371, -7.537553928749727, -7.192567976732798, -6.96303993561726, -6.590842597575966, -6.3854782672500665, -5.982015046666773, -5.144312527906627], "dipole": [-0.8312282110784, -0.1409631997632, 0.00283404679]}


unique_id: 9d2292f8cb33b906475fe243fc8bc7bf
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06757974923310472, "SMILES": "c1(c(ccc2c1nc(c(n2)OC)SC)OC)c1c(cc(c2c(ccn2C)SC)o1)OC\t\n", "E_opt": 2.561875802319264, "E_homo_TB": -5.020146973477439, "DeltaU": 0.1886565393069386, "KS_gap": 3.163759007509082, "Name": "A9-OCH3_SCH3_H_OCH3---D2-OCH3_SCH3-NCH3_O-p1", "InChI": "InChI=1S/C22H23N3O4S2/c1-25-10-9-16(30-5)19(25)14-11-15(27-3)20(29-14)17-13(26-2)8-7-12-18(17)24-22(31-6)21(23-12)28-4/h7-11H,1-6H3\n", "D_homo": -0.05828678886419514, "E_homo": -5.136720551205829, "E_lumo_TB": -2.233701044582234, "E_gap": 2.786445928895205, "Energy": -57528.64234002439, "CAN_SMILES": "COc1nc2ccc(c(c2nc1SC)c1oc(cc1OC)c1n(C)ccc1SC)OC\t\n", "E_lumo": -1.972961543696747, "V_oc": 1.2201469734774386, "Unit": "Monomer", "fold": 3, "D_lumo": 0.13036975044274346, "dip": 3.175643583262286}

data:
  {"Val10": [-1.972961543696747, -0.9196632134655397, -0.6982985881573123, -0.2137998599934534, 0.5212885220688033, 0.8536756023564491, 0.8701384909011913, 1.1151498106645938, 1.2125665726318289, 1.3275618899708046], "Occ10": [-7.965316917052779, -7.7544830981359825, -7.486505368568013, -7.23874569881615, -6.74608355484498, -6.673347520001847, -6.442214007110872, -6.1192692777736815, -6.044519600364745, -5.136720551205829], "dipole": [-2.6895597135824, 1.1340218369155999, -1.2509896835657999]}


unique_id: 7fda7e6791ba4070576386ff7ca40ede
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.057439545154425, "SMILES": "c1(c(c(cc2nonc12)OC)OC)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F\t\n", "E_opt": 2.136570002156077, "Energy": -84110.9631478627, "CAN_SMILES": "CSc1c(SC)cc(n1C)c1c2c(C)coc2c(c2c1n(C)c(c2F)c1c(OC)c(OC)cc2c1non2)c1cc(c(s1)C)C\t\n", "Name": "A1-OCH3_OCH3-O-D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "E_lumo": -2.6950700946253807, "InChI": "InChI=1S/C33H31FN4O4S3/c1-14-10-20(45-16(14)3)24-25-27(34)30(26-28-17(35-42-36-28)11-19(39-6)31(26)40-7)38(5)29(25)23(22-15(2)13-41-32(22)24)18-12-21(43-8)33(44-9)37(18)4/h10-13H,1-9H3\n", "E_homo": -5.206300065270136, "fold": 3, "KS_gap": 2.511229970644755, "Unit": "Monomer", "dip": 4.896543179728832}

data:
  {"Val10": [-2.6950700946253807, -1.4977691095532217, -0.48071634550647174, -0.29679458736777353, -0.2534196380449321, -0.129743888564183, 0.2460453524323286, 0.34046886193688297, 0.5128529924012494, 0.6414812141384334], "Occ10": [-7.735543973463022, -7.2245413553114295, -6.804941782815687, -6.61516957668175, -6.4640375387024145, -6.408553522598729, -6.270836697929407, -5.9883552996104505, -5.457461158275045, -5.206300065270136], "dipole": [-3.4352416504118, -0.25038612758699996, -3.480309857087]}


unique_id: f9186c4a3c97488340754f2191f6fe4b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03975307520182237, "SMILES": "c1(c(ccc2c1nc(c(n2)OC)SC)OC)c1c(c2c(c3c(c(c2n1C)c1cc(c(cc1)C)C)c(cs3)SC)c1cc(c(c(c1)F)SC)OC)OC\t\n", "E_opt": 2.624559951145784, "Energy": -100835.24857431736, "CAN_SMILES": "COc1ccc2c(c1c1n(C)c3c(c1OC)c(c1cc(F)c(c(c1)OC)SC)c1c(c3c3ccc(c(c3)C)C)c(SC)cs1)nc(c(n2)OC)SC\t\n", "Name": "A9-OCH3_SCH3_H_OCH3---D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p1", "E_lumo": -1.884061945555139, "InChI": "InChI=1S/C40H38FN3O4S4/c1-19-11-12-21(15-20(19)2)28-31-27(49-8)18-52-38(31)29(22-16-23(41)37(50-9)26(17-22)46-5)32-34(28)44(3)35(36(32)47-6)30-25(45-4)14-13-24-33(30)43-40(51-10)39(42-24)48-7/h11-18H,1-10H3\n", "E_homo": -5.156530440231569, "fold": 0, "KS_gap": 3.2724684946764295, "Unit": "Monomer", "dip": 3.6242286637131635}

data:
  {"Val10": [-1.884061945555139, -1.2691118327904638, -0.8342738841210753, -0.6284469602327615, -0.46487931884028993, -0.41374912450050394, -0.3839798681898462, -0.20182685014273186, 0.0642188710175067, 0.3428090411349785], "Occ10": [-6.920345270945028, -6.786165926458874, -6.776560307192272, -6.579060067427414, -6.481616094074155, -6.09589469717875, -6.032981972690412, -5.986940307537183, -5.937687698833079, -5.156530440231569], "dipole": [0.5472002959592, -0.1473485740644, 3.5796499327034]}


unique_id: 14aa3ee6f0e69ffc77e36efadaead9ed
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03048366440159406, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)SC)OC)OC)c1cc(c(c(c1)C)F)SC)c1c(cco1)OC)C)OC)c1c(c(c(n1C)c1sc2c(c(c3c(c2c2cc(c(cc2)OC)C)ccn3C)c2cc(c(c(c2)F)OC)F)c1SC)SC)C\t\n", "E_opt": 2.460284813743783, "Energy": -152084.22686455515, "CAN_SMILES": "CSc1cc(cc(c1F)C)c1nc2c(nc1c1cc(OC)c(c(c1)SC)OC)c(c1occc1OC)c(c(c2c1n(C)c(c(c1C)SC)c1sc2c(c1SC)c(c1cc(F)c(c(c1)F)OC)c1c(c2c2ccc(c(c2)C)OC)ccn1C)OC)C\t\n", "Name": "A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p1", "E_lumo": -2.262626747926136, "InChI": "InChI=1S/C66H61F3N4O7S5/c1-30-23-34(17-18-41(30)74-7)47-38-19-21-72(5)57(38)48(35-25-39(67)60(78-11)40(68)26-35)49-64(47)85-66(65(49)84-16)58-63(83-15)33(4)56(73(58)6)50-55-54(46(32(3)59(50)77-10)62-42(75-8)20-22-80-62)70-53(37-27-43(76-9)61(79-12)45(29-37)82-14)52(71-55)36-24-31(2)51(69)44(28-36)81-13/h17-29H,1-16H3\n", "E_homo": -5.188150070791883, "fold": 1, "KS_gap": 2.9255233228657467, "Unit": "Monomer", "dip": 4.782958272297624}

data:
  {"Val10": [-2.262626747926136, -1.5230212757838346, -1.2586082377850583, -0.7511430998166334, -0.7352244389923785, -0.6490187680671832, -0.6179161538413314, -0.3786192251430458, -0.34430566736631874, -0.30555665366761975], "Occ10": [-6.22835972434537, -6.171161390922149, -6.118833895597292, -6.0078386520038976, -5.947184472555583, -5.881958780255174, -5.8123792661908675, -5.688376980077826, -5.477597583933077, -5.188150070791883], "dipole": [2.1865466551347996, -1.3886247211165998, 4.0208736542402]}


unique_id: 86b03c761d4861e551f7ddbf654df7a7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.060626133654821356, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(o1)c(cs2)F)OC)SC)F)c1c(c2c(s1)cc(n2C)c1cc(c(c2cccs2)s1)SC)SC\t\n", "E_opt": 2.38164935039822, "E_homo_TB": -4.852905794971679, "DeltaU": 0.30849548335825094, "KS_gap": 2.770554479456975, "Name": "A11-SCH3_H_F_OCH3_SCH3_F_H_SCH3-O_S_S_NCH3-D3-H_SCH3-S_S-p1", "InChI": "InChI=1S/C34H25F2N3O2S8/c1-39-15(17-11-19(42-3)30(48-17)16-8-7-9-46-16)10-18-26(39)33(45-6)32(49-18)21-23(36)31(44-5)22(25-24(21)37-12-20(38-25)43-4)28-29(40-2)34-27(41-28)14(35)13-47-34/h7-13H,1-6H3\n", "D_homo": -0.25905239495197563, "E_homo": -5.371010584875631, "E_lumo_TB": -2.699342282231206, "E_gap": 2.1535635127404733, "Energy": -136362.51811757826, "CAN_SMILES": "CSc1c2c(sc1c1c(F)c(SC)c(c3c1ncc(n3)SC)c1oc3c(c1OC)scc3F)cc(n2C)c1cc(c(s1)c1cccs1)SC\t\n", "E_lumo": -2.6004561054186555, "V_oc": 1.0529057949716794, "Unit": "Monomer", "fold": 0, "D_lumo": 0.049443088406275315, "dip": 3.153486738465335}

data:
  {"Val10": [-2.6004561054186555, -1.8178294319718293, -1.3438887215854252, -1.2203218176487733, -0.9126154644852286, -0.5657519268326193, -0.38583024243950315, -0.12217912324940892, 0.11102245497941836, 0.15151299738367682], "Occ10": [-7.153873385806149, -6.851364407373257, -6.617727446968041, -6.565563219959328, -6.521943368162268, -6.3603621579495755, -6.222672544666277, -6.12144618865563, -5.810256778080967, -5.371010584875631], "dipole": [0.9775176395845999, 2.9933903717876, 0.1689732406832]}


unique_id: 5e3ca0514619741a066d74db338c7097
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05380029385796979, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F)F)C\t\n", "E_opt": 2.290515697473893, "Energy": -100423.73105286359, "CAN_SMILES": "CSc1c(SC)cc(n1C)c1c2c(C)coc2c(c2c1n(C)c(c2F)c1oc(c(c1F)C)c1c(C)cc(c2c1nn(n2)C)c1n(C)cc(c1OC)C)c1cc(c(s1)C)C\t\n", "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "E_lumo": -1.9213415444085225, "InChI": "InChI=1S/C45H44F2N6O3S3/c1-19-15-27(59-24(19)6)32-33-35(47)40(52(9)39(33)31(29-22(4)18-55-43(29)32)26-16-28(57-12)45(58-13)51(26)8)44-34(46)23(5)42(56-44)30-20(2)14-25(36-37(30)49-53(10)48-36)38-41(54-11)21(3)17-50(38)7/h14-18H,1-13H3\n", "E_homo": -4.9816428622529605, "fold": 2, "KS_gap": 3.060301317844438, "Unit": "Monomer", "dip": 2.9510623448989017}

data:
  {"Val10": [-1.9213415444085225, -1.4278358474705979, -0.44248434814223575, -0.20424866349890053, -0.06669510714572412, 0.11744434208116904, 0.3101825892917622, 0.46272961934436496, 0.47467541780906225, 0.6247462117334476], "Occ10": [-6.530351686443797, -6.434540396252, -6.3721991108701745, -6.294483392384582, -6.114071903043027, -6.03483234694007, -5.751452972882309, -5.400779841186289, -5.334710595919125, -4.9816428622529605], "dipole": [2.8385782147687997, -0.1411581516814, 0.7945546289173999]}


unique_id: bc4e9ae6137457e075227b7ccff35a0f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0527639272927835, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)SC)OC)OC)c1cc(c(c(c1)C)F)SC)c1c(cco1)OC)C)OC)c1c(c(c(n1C)c1oc2c(c(c3c(c2C)c(co3)C)C)c1F)SC)C\t\n", "E_opt": 2.523262845556019, "Energy": -111486.39829460788, "CAN_SMILES": "COc1ccoc1c1c(C)c(OC)c(c2c1nc(c1cc(OC)c(c(c1)SC)OC)c(n2)c1cc(C)c(c(c1)SC)F)c1c(C)c(c(n1C)c1oc2c(c1F)c(C)c1c(c2C)c(C)co1)SC\t\n", "Name": "A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D8-CH3_F_CH3_CH3-O_O-p1", "E_lumo": -2.312967812071216, "InChI": "InChI=1S/C52H49F2N3O7S3/c1-22-17-28(19-32(65-12)38(22)53)40-41(29-18-31(59-9)49(61-11)33(20-29)66-13)55-42-36(50-30(58-8)15-16-62-50)26(5)46(60-10)37(43(42)56-40)44-27(6)52(67-14)45(57(44)7)51-39(54)35-25(4)47-34(23(2)21-63-47)24(3)48(35)64-51/h15-21H,1-14H3\n", "E_homo": -5.237184988407793, "fold": 4, "KS_gap": 2.924217176336577, "Unit": "Monomer", "dip": 3.4591595259991172}

data:
  {"Val10": [-2.312967812071216, -1.577525681990642, -1.2542544160211595, -0.8652676528028296, -0.6889106599789054, -0.4157899784523315, -0.17589439926150988, -0.13502289745291027, 0.03673537113289578, 0.22291567431161644], "Occ10": [-6.73043700788097, -6.5759851808066605, -6.454758456068105, -6.29521809980724, -6.161419714725426, -5.999974561442856, -5.948681098786923, -5.843046498240329, -5.757330632263573, -5.237184988407793], "dipole": [-1.7209796154575998, -0.8003678561939999, 2.8919586933878]}


unique_id: a701c719441dbd6c61bcdf2a9cbde232
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04249369530706098, "SMILES": "c1(c(ccc2c1nc(c(n2)c1cc(c(c(c1)SC)OC)SC)c1cc(ccc1)F)F)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)C)C)c(co3)OC)c2cc(c(c(c2)F)C)F)c1SC\t\n", "E_opt": 2.6808684722491307, "Energy": -108105.4568477371, "CAN_SMILES": "CSc1cc(cc(c1OC)SC)c1nc2ccc(c(c2nc1c1cccc(c1)F)c1oc2c(c1SC)c(c1cc(F)c(c(c1)F)C)c1c(c2c2cc(C)c(c(c2)C)C)c(OC)co1)F\t\n", "Name": "A6-SCH3_OCH3_SCH3_H_H_F_H_F---D10-CH3_CH3_CH3_SCH3_F_CH3_F_OCH3-O_O-p1", "E_lumo": -2.6123474811113043, "InChI": "InChI=1S/C51H40F4N2O4S3/c1-23-15-28(16-24(2)25(23)3)39-42-36(58-5)22-60-48(42)40(29-18-33(54)26(4)34(55)19-29)43-49(39)61-50(51(43)64-9)41-32(53)13-14-35-46(41)57-44(27-11-10-12-31(52)17-27)45(56-35)30-20-37(62-7)47(59-6)38(21-30)63-8/h10-22H,1-9H3\n", "E_homo": -5.59618480422727, "fold": 1, "KS_gap": 2.9838373231159654, "Unit": "Monomer", "dip": 5.9443529760282665}

data:
  {"Val10": [-2.6123474811113043, -1.8468367694738048, -1.530313927238365, -1.1567015971238026, -0.8193348331936977, -0.6872235540453947, -0.5869495965456014, -0.4799272153117651, -0.36471420688459416, -0.2727397221222329], "Occ10": [-6.924508613006757, -6.89424955174766, -6.705157630264332, -6.673293097229799, -6.546079867565881, -6.384417023195116, -6.330157519462528, -6.200168728424125, -6.058016447832831, -5.59618480422727], "dipole": [5.3742387664955995, 2.3181679216496, 1.0387432172325999]}


unique_id: 6bd1e9d625c1c246926ee837fcba9fcd
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.036257882009405676, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)c(cs3)OC)c2ccc(cc2)C)c1C\t\n", "E_opt": 2.2411732911714353, "Energy": -143273.2749641315, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3oc4c(c3C)c(c3ccc(cc3)C)c3c(c4c4cc(C)c(c(c4)F)F)c(OC)cs3)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p1", "E_lumo": -2.543829211101947, "InChI": "InChI=1S/C63H54F3N3O5S5/c1-29-14-16-34(17-15-29)47-45-33(5)58(74-59(45)46(48-44(72-9)28-79-61(47)48)35-20-32(4)52(66)40(64)25-35)42-19-18-41(73-42)49-55-56(50(63(78-13)62(49)77-12)57-60(76-11)43(71-8)27-69(57)6)68-53(36-21-30(2)51(65)31(3)22-36)54(67-55)37-23-38(70-7)26-39(24-37)75-10/h14-28H,1-13H3\n", "E_homo": -5.1899732336555155, "fold": 4, "KS_gap": 2.6461440225535684, "Unit": "Monomer", "dip": 7.964716341436188}

data:
  {"Val10": [-2.543829211101947, -1.7659917415954096, -1.588709561646657, -0.7997698466421777, -0.70806747574006, -0.5896707351480381, -0.53927524823091, -0.4955193395037275, -0.4162525720147457, -0.3831363152230908], "Occ10": [-6.508963537028644, -6.465996758496169, -6.249639028216425, -6.196740093785055, -5.988273665452378, -5.950041668088141, -5.948245716610534, -5.684785077122609, -5.5210541674139915, -5.1899732336555155], "dipole": [3.204508811246, -5.2701092788913995, -5.0392239349656]}


unique_id: 575be950f95eb4a75374c2778e750202
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03400109772796715, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1sc2c(c(c3c(c2c2cc(cc(c2)F)SC)c(cs3)C)c2cc(cc(c2)C)OC)c1\t\n", "E_opt": 2.1673270317842253, "Energy": -160196.33608787906, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3cc4c(s3)c(c3cc(F)cc(c3)SC)c3c(c4c4cc(C)cc(c4)OC)scc3C)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p1", "E_lumo": -2.5071482627411004, "InChI": "InChI=1S/C63H55F2N3O4S7/c1-30-16-34(21-39(17-30)69-6)49-43-27-47(79-59(43)50(48-33(4)29-78-61(48)49)35-20-38(64)25-41(23-35)73-9)44-14-15-45(72-44)51-56-57(52(63(77-13)62(51)76-12)58-60(75-11)46(71-8)28-68(58)5)67-54(36-18-31(2)53(65)32(3)19-36)55(66-56)37-22-40(70-7)26-42(24-37)74-10/h14-29H,1-13H3\n", "E_homo": -5.1386525596135595, "fold": 2, "KS_gap": 2.631504296872459, "Unit": "Monomer", "dip": 4.159518774967322}

data:
  {"Val10": [-2.5071482627411004, -1.7441137872318184, -1.6268871362388444, -0.8798529557118905, -0.6896725787875878, -0.6333177983311232, -0.6280932122144447, -0.48969610289451293, -0.48134220738503214, -0.30068581556925805], "Occ10": [-6.331191552131454, -6.237176213417264, -6.181120758207068, -6.071458872528868, -5.983593307056187, -5.957660856174964, -5.837903546281725, -5.71743874035185, -5.476209803245835, -5.1386525596135595], "dipole": [3.0083043206171998, -2.5021018792887997, -1.4110945182803998]}


unique_id: 65b062ab2d1b844c1c8c6fbf49d14eb1
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04784962875902734, "SMILES": "c1(c(c(c(c2c1nc(c(n2)OC)OC)c1c(c2c(c(co2)C)n1C)SC)C)SC)c1c(c2c(s1)c(c(n2C)c1oc2c(c(c3c(c2c2cc(c(o2)C)SC)ccs3)c2cc(c(F)n2C)OC)c1OC)SC)F\t\n", "E_opt": 2.3820248675183393, "Energy": -146940.1055428947, "CAN_SMILES": "CSc1c(c2nc(OC)c(nc2c(c1C)c1n(C)c2c(c1SC)occ2C)OC)c1sc2c(c1F)n(c(c2SC)c1oc2c(c1OC)c(c1c(c2c2oc(c(c2)SC)C)ccs1)c1cc(c(n1C)F)OC)C\t\n", "Name": "A11-OCH3_OCH3_CH3_SCH3_CH3_SCH3_SCH3_F-NCH3_O_S_NCH3-D9-CH3_SCH3_OCH3_F_OCH3_H-O_O_NCH3_S-p1", "E_lumo": -1.9095590142599714, "InChI": "InChI=1S/C52H47F2N5O7S6/c1-20-19-64-43-36(20)58(5)37(47(43)69-13)28-21(2)44(68-12)32(35-34(28)55-51(62-9)52(56-35)63-10)46-33(53)38-49(72-46)48(70-14)39(59(38)6)42-41(61-8)31-30(24-17-26(60-7)50(54)57(24)4)45-23(15-16-71-45)29(40(31)66-42)25-18-27(67-11)22(3)65-25/h15-19H,1-14H3\n", "E_homo": -5.151795659063328, "fold": 4, "KS_gap": 3.2422366448033566, "Unit": "Monomer", "dip": 4.980347281237879}

data:
  {"Val10": [-1.9095590142599714, -1.8194893265193155, -0.8787100774988671, -0.814981011429799, -0.5687723906813241, -0.4871654439942467, -0.14008421525344256, -0.007347074226579156, 0.11973009850721587, 0.2995429373562346], "Occ10": [-6.415465214648918, -6.38555990140814, -6.294456180998558, -6.185202466110724, -5.929197746393476, -5.832733382937095, -5.815644632513791, -5.450739945927027, -5.260233032370432, -5.151795659063328], "dipole": [2.1828974704026, 3.9754478239027997, -2.0578222165362]}


unique_id: 886b32964ac593fe2a14dda5585a9094
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07027252557957483, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(o1)c(cs2)F)OC)SC)F)c1c(c2c(s1)cc(n2C)c1sc2c3[se]ccc3[GeH2]c2c1)SC\t\n", "E_opt": 2.3325872213754337, "Energy": -235489.99927542778, "CAN_SMILES": "CSc1c2c(sc1c1c(F)c(SC)c(c3c1ncc(n3)SC)c1oc3c(c1OC)scc3F)cc(n2C)c1cc2c(s1)c1c([GeH2]2)cc[se]1\t\n", "Name": "A11-SCH3_H_F_OCH3_SCH3_F_H_SCH3-O_S_S_NCH3-D6-Se_S-Ge-p1", "E_lumo": -2.583639468855597, "InChI": "InChI=1S/C33H23F2GeN3O2S6Se/c1-39-15(16-8-14-28(46-16)33-13(36-14)6-7-48-33)9-17-24(39)31(44-5)30(47-17)19-21(35)29(43-4)20(23-22(19)37-10-18(38-23)42-3)26-27(40-2)32-25(41-26)12(34)11-45-32/h6-11H,36H2,1-5H3\n", "E_homo": -5.2289943612144585, "fold": 2, "KS_gap": 2.6453548923588617, "Unit": "Monomer", "dip": 2.624894080278766}

data:
  {"Val10": [-2.583639468855597, -1.9505393616126683, -1.3220107672218337, -1.2272062983129384, -0.8932137462498547, -0.6456173448141372, -0.5043358285756224, -0.17382633392365793, 0.12400228611304154, 0.15377154242369928], "Occ10": [-7.236623210706249, -6.849350764807455, -6.841949267808827, -6.595468533200108, -6.535630695332524, -6.343028505052053, -6.267789022694678, -6.090615688290023, -5.791099962319812, -5.2289943612144585], "dipole": [1.4422278566852, 1.9833998936561998, 0.9360409200073999]}


unique_id: fbf2bc275fc0eaf242d2989247e9e593
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03891060570685181, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)OC)SC)c1cc(c(c(c1)F)OC)F)c1c(c2c(c(cs2)F)n1C)OC)SC)OC)c1c(c2c(s1)c(c(n2C)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)c(cs3)OC)c2ccc(cc2)C)c1C)SC)OC\t\n", "E_opt": 2.237943299667677, "Energy": -171400.7683840281, "CAN_SMILES": "COc1c(F)cc(cc1F)c1nc2c(nc1c1cc(C)c(c(c1)SC)OC)c(c(c(c2c1sc2c(c1OC)n(c(c2SC)c1oc2c(c1C)c(c1ccc(cc1)C)c1c(c2c2cc(C)c(c(c2)F)F)c(OC)cs1)C)OC)SC)c1c(OC)c2c(n1C)c(cs2)F\t\n", "Name": "A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p1", "E_lumo": -2.4816239826502438, "InChI": "InChI=1S/C69H57F5N4O7S6/c1-28-16-18-32(19-17-28)44-42-31(4)58(85-60(42)43(45-40(79-7)27-90-64(44)45)33-20-29(2)48(74)36(70)22-33)55-68(88-15)69-56(78(55)6)63(84-12)66(91-69)47-52-51(46(65(87-14)61(47)82-10)54-62(83-11)67-53(77(54)5)39(73)26-89-67)75-49(34-21-30(3)57(80-8)41(25-34)86-13)50(76-52)35-23-37(71)59(81-9)38(72)24-35/h16-27H,1-15H3\n", "E_homo": -5.292859484213648, "fold": 0, "KS_gap": 2.811235501563404, "Unit": "Monomer", "dip": 10.218586309138527}

data:
  {"Val10": [-2.4816239826502438, -1.7405218842766021, -1.4946398001604195, -0.9834194909206322, -0.8862748428136412, -0.6734001699450162, -0.6150861696947971, -0.5575885110253092, -0.4896688915084886, -0.4683895876374333], "Occ10": [-6.5327734997999665, -6.413560417627212, -6.210209729867117, -6.025063459357322, -6.012165262381772, -5.957742490333037, -5.857114784814927, -5.570633312750389, -5.458304711241801, -5.292859484213648], "dipole": [0.13235913537859997, -1.5677034355466, -10.096746661909]}


unique_id: 468eb3a3ea489e27847a2f43934eb2a4
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0886263382518163, "SMILES": "c1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)c1c(c(c(n1C)c1c(c2c(c(cs2)F)s1)F)C)SC\t\n", "E_opt": 2.145876296184724, "Energy": -95075.8373975743, "CAN_SMILES": "CSc1c(C)c(n(c1c1c(C)cc(c2c1nsn2)c1occ(c1F)SC)C)c1sc2c(c1F)scc2F\t\n", "Name": "A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D5-F_F-S_S-p1", "E_lumo": -2.6845664996199745, "InChI": "InChI=1S/C25H18F3N3OS5/c1-9-6-11(21-15(27)13(33-4)7-32-21)17-18(30-37-29-17)14(9)20-22(34-5)10(2)19(31(20)3)24-16(28)25-23(36-24)12(26)8-35-25/h6-8H,1-5H3\n", "E_homo": -5.730255303169327, "fold": 4, "KS_gap": 3.045688803549352, "Unit": "Monomer", "dip": 3.8522420458413955}

data:
  {"Val10": [-2.6845664996199745, -1.5905327245102898, -0.9869297597177756, -0.43546381054794897, -0.24019490443708966, -0.06081744776446079, 0.055810552735977216, 0.10691353568973891, 0.14773061472628976, 0.3544555143534077], "Occ10": [-7.9131526900440665, -7.6693114598797125, -7.286256778814694, -7.029354083358644, -6.595822281218425, -6.564991780852817, -6.4786500529975, -6.053036764190372, -6.028219980136149, -5.730255303169327], "dipole": [-2.0282350222232, -3.2652290897891993, 0.253595081912]}


unique_id: b444a6136c5a2bb5c6f4eaf33884b2b4
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07760511795623315, "SMILES": "c1(c(ccc2nsnc12)OC)c1cc2c(c3c(c(c(o3)c3cc(c(c4c3nsn4)c3cc4c(c5c(c(co5)SC)o4)n3C)OC)SC)o2)n1C\t\n", "Energy": -100225.24485750662, "CAN_SMILES": "COc1cc(c2c(c1c1cc3c(n1C)c1c(o3)c(co1)SC)nsn2)c1oc2c(c1SC)oc1c2n(C)c(c1)c1c(OC)ccc2c1nsn2\t\n", "Name": "A1-H_OCH3-S-D4-H_SCH3-O_O_NCH3-p2", "E_lumo": -2.7705816908429997, "InChI": "InChI=1S/C34H24N6O6S4/c1-39-16(11-19-27(39)31-30(44-19)21(47-5)12-43-31)23-18(42-4)9-13(24-26(23)38-50-36-24)29-34(48-6)33-32(46-29)28-20(45-33)10-15(40(28)2)22-17(41-3)8-7-14-25(22)37-49-35-14/h7-12H,1-6H3\n", "E_homo": -4.832769369313647, "KS_gap": 2.0621876784706474, "Unit": "Dimer", "dip": 8.436574142312153}

data:
  {"Val10": [-2.7705816908429997, -2.599204381661535, -1.1524566209040015, -0.6514950041954006, -0.3674353454870309, -0.09118535456765463, -0.044599461693937914, 0.0660420338811393, 0.17921418835648267, 0.22468441440320033], "Occ10": [-7.370938612122525, -7.134662147272945, -6.712559127262961, -6.499929356868555, -6.42251296362923, -6.317667493277343, -6.125963278735675, -6.069880612139455, -5.235035288911868, -4.832769369313647], "dipole": [-5.3337754410486, -6.4837167415114, -0.8294817774018]}


unique_id: 95c9852ae97d4bbf166f47662b9ea6d5
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03975648903458134, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1cc(c(c2ccc(s2)c2c(c(c(c3cc(c(c4c3nn(n4)C)c3c(c(c(o3)c3cc(c(c4cccs4)s3)SC)F)C)C)n2C)OC)C)s1)SC)F)C\t\n", "Energy": -151573.34986232486, "CAN_SMILES": "COc1c(c2cc(C)c(c3c2nn(n3)C)c2oc(c(c2C)F)c2cc(c(s2)c2cccs2)SC)n(c(c1C)c1ccc(s1)c1sc(cc1SC)c1oc(c(c1F)C)c1c(C)cc(c2c1nn(n2)C)c1n(C)cc(c1OC)C)C\t\n", "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D3-H_SCH3-S_S-p2", "E_lumo": -2.150298146417548, "InChI": "InChI=1S/C58H52F2N8O4S6/c1-25-20-31(49-51(69-11)27(3)24-65(49)7)44-46(63-67(9)61-44)40(25)52-29(5)43(60)56(72-52)37-23-39(74-14)58(78-37)35-18-17-33(76-35)48-30(6)54(70-12)50(66(48)8)32-21-26(2)41(47-45(32)62-68(10)64-47)53-28(4)42(59)55(71-53)36-22-38(73-13)57(77-36)34-16-15-19-75-34/h15-24H,1-14H3\n", "E_homo": -4.925859520903007, "KS_gap": 2.775561374485459, "Unit": "Dimer", "dip": 7.14813915065762}

data:
  {"Val10": [-2.150298146417548, -1.9977511163649455, -1.7166030759611832, -1.5651717127355795, -0.7319590726694545, -0.6180249993854289, -0.21344611197513666, -0.13692769447461597, 0.05096692602363985, 0.14900954986943502], "Occ10": [-6.611659307884606, -6.416553670089894, -6.31584433041371, -6.177011838917389, -6.154535234061261, -6.072193579951525, -5.71120733295227, -5.416616867852471, -5.1977829014445085, -4.925859520903007], "dipole": [-6.6128648891682, -0.4730667154248, 2.672474351145]}


unique_id: 52ed1b6072d7dbd34b2a383a313d7f54
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0339356444666228, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cs1)F)SC)F)c1c(c(c(o1)c1cc2c(c3c(c(c(o3)c3c(c(c(c4cc(c(c5c4nn(n5)C)c4c(c(c(o4)c4cc5c(c6c(c(co6)F)o5)s4)OC)OC)F)s3)SC)F)F)o2)s1)OC)OC\t\n", "Energy": -165159.9730807598, "CAN_SMILES": "CSc1c(F)c(sc1c1cc(F)c(c2c1nn(n2)C)c1oc(c(c1OC)OC)c1sc2c(c1)oc1c2occ1F)c1oc2c(c1F)oc1c2sc(c1)c1oc(c(c1OC)OC)c1c(F)cc(c2c1nn(n2)C)c1scc(c1SC)F\t\n", "Name": "A2-F_SCH3_H_F_OCH3_OCH3-NCH3_S_O-D4-H_F-O_O_S-p2", "E_lumo": -2.566850043678562, "InChI": "InChI=1S/C52H30F6N6O10S6/c1-63-59-29-15(46-48(75-7)20(56)14-77-46)9-17(53)25(31(29)61-63)36-42(67-5)41(66-4)35(73-36)24-12-22-50(79-24)45-38(71-22)27(57)39(74-45)51-28(58)52(76-8)47(80-51)16-10-18(54)26(32-30(16)60-64(2)62-32)37-43(68-6)40(65-3)34(72-37)23-11-21-49(78-23)44-33(70-21)19(55)13-69-44/h9-14H,1-8H3\n", "E_homo": -5.006758971553451, "KS_gap": 2.4399089278748884, "Unit": "Dimer", "dip": 6.921959187828242}

data:
  {"Val10": [-2.566850043678562, -2.3517440371559393, -1.7874071023965865, -1.5439196202505485, -1.0467675975853592, -1.0289985625114473, -0.3972590245697374, -0.13273714102686343, -0.039211607261113196, 0.017932303390058014], "Occ10": [-7.031530994240594, -6.982849824643, -6.866031344440391, -6.690000888248759, -6.4635205223679515, -6.400444529563468, -6.202019102673782, -5.871509608021817, -5.2735938229083965, -5.006758971553451], "dipole": [-5.3072912102524, 4.1675186730117995, 1.542065860343]}


unique_id: b15356dc2e42acb149b79714460fa630
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06318467349903766, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cc(c(c(c1)F)SC)F)c1ccc(c(c1)SC)OC)SC)OC)c1[se]c2c3[se]c(cc3[nH]c2c1)c1c(c(c(c2c1nc(c(n2)c1ccc(c(c1)SC)OC)c1cc(c(c(c1)F)SC)F)c1[se]c2c3[se]ccc3[nH]c2c1)OC)SC\t\n", "Energy": -423663.4524353465, "CAN_SMILES": "CSc1cc(ccc1OC)c1nc2c(nc1c1cc(F)c(c(c1)F)SC)cc(c(c2c1cc2c([se]1)c1c([nH]2)cc([se]1)c1c(SC)c(OC)c(c2c1nc(c1cc(F)c(c(c1)F)SC)c(n2)c1ccc(c(c1)SC)OC)c1[se]c2c(c1)[nH]c1c2[se]cc1)OC)SC\t\n", "Name": "A6-F_SCH3_F_SCH3_OCH3_H_SCH3_OCH3---D7---Se_Se-p2", "E_lumo": -2.804595923373459, "InChI": "InChI=1S/C66H48F4N6O4S6Se4/c1-77-40-13-11-27(21-42(40)81-5)51-53(29-17-31(67)60(84-8)32(68)18-29)73-36-23-44(83-7)58(79-3)48(55(36)74-51)45-25-38-65(89-45)66-39(72-38)26-47(90-66)50-57-56(49(59(80-4)62(50)86-10)46-24-37-64(88-46)63-35(71-37)15-16-87-63)75-52(28-12-14-41(78-2)43(22-28)82-6)54(76-57)30-19-33(69)61(85-9)34(70)20-30/h11-26,71-72H,1-10H3\n", "E_homo": -4.811217951582348, "KS_gap": 2.006622028208889, "Unit": "Dimer", "dip": 9.34002823010387}

data:
  {"Val10": [-2.804595923373459, -2.4420042045987653, -1.8554627788435292, -1.711188010142334, -1.5220416658869573, -1.2060358399859805, -0.8643424656780011, -0.738217691455059, -0.6836588624762027, -0.5911673613793784], "Occ10": [-6.387247007341649, -6.295898384457849, -6.147814021713242, -6.086370712070222, -5.838284505686065, -5.720704106674774, -5.572619743930168, -5.557190888054351, -5.382820326410206, -4.811217951582348], "dipole": [7.3825287078568, 5.711568874456999, 0.3352285923686]}


unique_id: 92a973328f1b7f03be25753e4b5b00c6
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07097166378388785, "SMILES": "c1(c(ccc2c1nc(c(n2)OC)SC)OC)c1oc2c(c(c3c(c2C)c(c(o3)c2cc(c(c3c2nc(c(n3)SC)OC)c2oc3c(c(c4c(c3C)c(co4)C)C)c2F)OC)C)C)c1F\t\n", "Energy": -99893.41824469464, "CAN_SMILES": "COc1nc2c(cc(c(c2nc1SC)c1oc2c(c1F)c(C)c1c(c2C)c(C)co1)OC)c1oc2c(c1C)c(C)c1c(c2C)c(F)c(o1)c1c(OC)ccc2c1nc(SC)c(n2)OC\t\n", "Name": "A9-OCH3_SCH3_H_OCH3---D8-CH3_F_CH3_CH3-O_O-p2", "E_lumo": -2.096691715949545, "InChI": "InChI=1S/C48H40F2N4O8S2/c1-17-16-59-39-21(5)29-33(49)44(61-41(29)18(2)27(17)39)32-26(56-8)15-23(35-37(32)54-48(64-12)46(52-35)58-10)38-19(3)28-20(4)42-30(22(6)40(28)60-38)34(50)43(62-42)31-25(55-7)14-13-24-36(31)53-47(63-11)45(51-24)57-9/h13-16H,1-12H3\n", "E_homo": -5.18613642822608, "KS_gap": 3.089444712276535, "Unit": "Dimer", "dip": 3.66331383711717}

data:
  {"Val10": [-2.096691715949545, -1.9188380968942804, -1.1356944071129913, -0.9618952845753577, -0.521342944840852, -0.5076828290566197, -0.3305639174240133, -0.04691242950600913, 0.42901471206017394, 0.492743778129242], "Occ10": [-6.985162792455071, -6.929978101597655, -6.6138634301525805, -6.376743412336244, -6.109337121874787, -6.080139304670642, -6.005852220824118, -5.967593012073858, -5.404888760475968, -5.18613642822608], "dipole": [-2.0251676431503998, 0.8220631833516, -2.9398599301546002]}


unique_id: e830b05bd3ee41dc600c6fb8d627db61
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.027767063037721536, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(cc1)SC)c1ccc(c(c1)SC)F)c1c(c(co1)SC)F)SC)F)c1c(c(c(n1C)c1c(cc(c2c(cc(n2C)c2c(c(c(c3c(c(c(c4c3nc(c(n4)c3ccc(c(c3)SC)F)c3ccc(cc3)SC)c3c(c(c(n3C)c3c(cc(c4c(ccn4C)SC)s3)C)OC)F)F)SC)o2)F)SC)SC)s1)C)OC)F\t\n", "Energy": -266448.7307234786, "CAN_SMILES": "CSc1ccc(cc1)c1nc2c(c3oc(c(c3F)SC)c3cc(c(n3C)c3sc(c(c3)C)c3c(OC)c(c(n3C)c3c(F)c(SC)c(c4c3nc(c3ccc(c(c3)SC)F)c(n4)c3ccc(cc3)SC)c3occ(c3F)SC)F)SC)c(SC)c(c(c2nc1c1ccc(c(c1)SC)F)c1c(F)c(c(n1C)c1sc(cc1C)c1c(SC)ccn1C)OC)F\t\n", "Name": "A7-H_SCH3_H_SCH3_F_H_SCH3_F_SCH3_F_OCH3_F-O_NCH3-D2-CH3_SCH3-NCH3_S-p2", "E_lumo": -2.6986892089666212, "InChI": "InChI=1S/C90H74F8N8O4S12/c1-39-33-54(75-50(113-11)31-32-103(75)3)121-86(39)79-84(107-7)65(97)78(105(79)5)58-63(95)89(119-17)60(74-72(58)102-70(44-24-30-48(92)52(36-44)115-13)68(100-74)42-21-27-46(112-10)28-22-42)83-66(98)90(120-18)81(110-83)49-37-53(116-14)76(104(49)4)55-34-40(2)87(122-55)80-85(108-8)64(96)77(106(80)6)57-62(94)88(118-16)59(82-61(93)56(117-15)38-109-82)73-71(57)101-69(43-23-29-47(91)51(35-43)114-12)67(99-73)41-19-25-45(111-9)26-20-41/h19-38H,1-18H3\n", "E_homo": -5.313893885610485, "KS_gap": 2.6152046766438635, "Unit": "Dimer", "dip": 6.676148486451987}

data:
  {"Val10": [-2.6986892089666212, -2.673437042736009, -1.8305371492452087, -1.8269996690620414, -1.3757804660059834, -1.1593683129541907, -1.0951766533227083, -1.058305225259691, -1.0188759269103826, -0.9317450688603588], "Occ10": [-6.19888979328098, -6.141174443523297, -6.089717712551218, -6.060329415644902, -6.028111134592051, -5.971484240275343, -5.897033888112674, -5.787807384610864, -5.586851298820911, -5.313893885610485], "dipole": [0.5708598844256, -1.3012308517002, 6.5231798899074]}


unique_id: 8376931551fd86c5fb928ac1d8851326
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.033638572467638454, "SMILES": "c1(c(c(cc2c1ncc(n2)SC)OC)F)c1sc2c(c(c3c(c2c2cc(cc(c2)F)SC)c(c(s3)c2c(c(c(c3c2nc(cn3)SC)c2sc3c(c(c4c(c3c3cc(cc(c3)F)SC)c(cs4)C)c3cc(cc(c3)C)OC)c2)F)OC)C)c2cc(cc(c2)C)OC)c1\t\n", "Energy": -187277.92819282776, "CAN_SMILES": "COc1cc(C)cc(c1)c1c2sc(c(c2c(c2c1cc(s2)c1c(F)c(OC)cc2c1ncc(n2)SC)c1cc(F)cc(c1)SC)C)c1c(OC)c(F)c(c2c1nc(SC)cn2)c1cc2c(s1)c(c1cc(F)cc(c1)SC)c1c(c2c2cc(C)cc(c2)OC)scc1C\t\n", "Name": "A9-SCH3_H_OCH3_F---D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p2", "E_lumo": -2.449106376351125, "InChI": "InChI=1S/C72H54F4N4O4S8/c1-31-13-35(19-41(15-31)81-5)55-45-25-50(91-69(45)57(53-33(3)30-89-71(53)55)37-17-39(73)23-43(21-37)85-9)60-63(76)67(84-8)61(66-65(60)78-29-52(80-66)88-12)68-34(4)54-58(38-18-40(74)24-44(22-38)86-10)70-46(56(72(54)92-68)36-14-32(2)16-42(20-36)82-6)26-49(90-70)59-62(75)48(83-7)27-47-64(59)77-28-51(79-47)87-11/h13-30H,1-12H3\n", "E_homo": -5.351989826044598, "KS_gap": 2.902883449693473, "Unit": "Dimer", "dip": 7.467384022443819}

data:
  {"Val10": [-2.449106376351125, -2.4094865982996465, -1.4561356889359398, -1.4354278241713965, -1.0513935332095015, -1.0442097272990685, -0.7925860407317447, -0.7841777224502152, -0.7276052509055557, -0.6858901961302007], "Occ10": [-6.384661925669335, -6.346892521867513, -6.2428906044823815, -6.18019557108224, -6.057472220112343, -6.048846210742618, -6.009797871797652, -5.996083333241371, -5.379745439789453, -5.351989826044598], "dipole": [-4.0935490350944, 5.0660169879008, -3.6524173247628]}


unique_id: e21cb8ebcb9983bad0e542b25d02a278
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03707913028328735, "SMILES": "c1(c(ccc2nsnc12)OC)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(c(o3)c1cc(c(c2c1nsn2)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F)OC)C)c1cc(c(s1)C)C)F\t\n", "Energy": -179535.23846857765, "CAN_SMILES": "CSc1c(SC)cc(n1C)c1c2c(C)c(oc2c(c2c1n(C)c(c2F)c1c(OC)ccc2c1nsn2)c1cc(c(s1)C)C)c1cc(OC)c(c2c1nsn2)c1c(F)c2c(n1C)c(c1cc(c(n1C)SC)SC)c1c(c2c2cc(c(s2)C)C)occ1C\t\n", "Name": "A1-H_OCH3-S-D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p2", "E_lumo": -2.72777818062667, "InChI": "InChI=1S/C64H56F2N8O4S8/c1-25-19-37(83-29(25)5)47-49-51(65)59(73(9)56(49)43(41-27(3)24-77-61(41)47)33-22-39(79-13)63(81-15)71(33)7)46-36(76-12)21-31(53-55(46)70-86-68-53)60-28(4)42-44(34-23-40(80-14)64(82-16)72(34)8)57-50(48(62(42)78-60)38-20-26(2)30(6)84-38)52(66)58(74(57)10)45-35(75-11)18-17-32-54(45)69-85-67-32/h17-24H,1-16H3\n", "E_homo": -5.021670811094805, "KS_gap": 2.293892630468135, "Unit": "Dimer", "dip": 4.044340691302962}

data:
  {"Val10": [-2.72777818062667, -2.643395672565107, -1.485333506140086, -1.3780662224320304, -0.5733983263054666, -0.42662011009002965, -0.24242623809108776, -0.23388186287943646, -0.17608487896368044, -0.07790619818776343], "Occ10": [-6.311898679440177, -6.299136539394749, -6.192195792318985, -6.111949414933127, -5.949007635419216, -5.713710780466512, -5.399364849113021, -5.395528043683586, -5.1372103561542675, -5.021670811094805], "dipole": [-0.6986154094489999, -3.0397294514628, -2.5746209427639997]}


unique_id: 7aaed09685932485561d4bbb7ba22cdb
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.028441757486971236, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)OC)SC)c1cc(c(c(c1)F)OC)F)c1c(c2c(c(cs2)F)n1C)OC)SC)OC)c1c(c2c(s1)c(c(n2C)c1ccc(c2cc(c(n2C)c2c(c3c(c(c(c4c(c(c(c5c4nc(c(n5)c4cc(c(c(c4)F)OC)F)c4cc(c(c(c4)C)OC)SC)c4c(c5c(s4)c(c(n5C)c4ccc(c5cc(cn5C)SC)s4)SC)OC)OC)SC)n3C)OC)s2)F)SC)s1)SC)OC\t\n", "Energy": -314871.28165384376, "CAN_SMILES": "CSc1cn(c(c1)c1ccc(s1)c1c(SC)c2c(n1C)c(c(s2)c1c(OC)c(SC)c(c2c1nc(c1cc(F)c(c(c1)F)OC)c(n2)c1cc(C)c(c(c1)SC)OC)c1c(OC)c2c(n1C)c(c(s2)c1c(SC)cc(n1C)c1ccc(s1)c1c(SC)c2c(n1C)c(c(s2)c1c(OC)c(SC)c(c2c1nc(c1cc(F)c(c(c1)F)OC)c(n2)c1cc(C)c(c(c1)SC)OC)c1c(OC)c2c(n1C)c(cs2)F)OC)F)OC)C\t\n", "Name": "A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D1-H_SCH3-NCH3_S-p2", "E_lumo": -2.5166722478496286, "InChI": "InChI=1S/C106H94F6N10O10S14/c1-43-31-45(37-62(135-21)86(43)123-9)69-71(47-33-50(107)88(125-11)51(108)34-47)115-75-66(90(127-13)96(137-23)64(73(75)113-69)81-92(129-15)101-77(119(81)5)54(111)42-141-101)98-95(132-18)85-106(145-98)104(140-26)79(121(85)7)60-30-28-58(143-60)56-40-61(134-20)80(118(56)4)100-68(112)83-102(146-100)93(130-16)82(122(83)8)65-74-76(116-72(48-35-52(109)89(126-12)53(110)36-48)70(114-74)46-32-44(2)87(124-10)63(38-46)136-22)67(91(128-14)97(65)138-24)99-94(131-17)84-105(144-99)103(139-25)78(120(84)6)59-29-27-57(142-59)55-39-49(133-19)41-117(55)3/h27-42H,1-26H3\n", "E_homo": -5.130788469052517, "KS_gap": 2.614116221202888, "Unit": "Dimer", "dip": 11.073573317001108}

data:
  {"Val10": [-2.5166722478496286, -2.500318204848984, -1.7919514038626558, -1.7641413673457527, -1.4736598215356325, -1.4003795589720116, -1.0606726158438107, -0.9513100554118787, -0.9083704882654273, -0.8836625497553019], "Occ10": [-6.007267212897386, -5.979919769942897, -5.926258916702845, -5.887482691618121, -5.74454128083212, -5.69700298944755, -5.571204751856901, -5.444943920703837, -5.245919843321615, -5.130788469052517], "dipole": [-8.2348384144338, 0.6007482756396, -7.3790625288366]}


unique_id: a882b172ed92506217d65ccb3c42f726
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03962202102616639, "SMILES": "c1(c2c(c(o1)c1cc(co1)F)C(=O)c1c(C2=O)cc(cc1)OC)c1cc(c(s1)c1c(c2c(c(c(s2)c2c(cc(c3c4c(c(o3)c3cc(c(s3)c3c(c5c(c(cs5)C)n3C)OC)OC)C(=O)c3c(C4=O)ccc(c3)OC)o2)F)C)n1C)OC)OC\t\n", "Energy": -145420.7841230767, "CAN_SMILES": "COc1ccc2c(c1)C(=O)c1c(C2=O)c(oc1c1cc(c(s1)c1n(C)c2c(c1OC)scc2C)OC)c1oc(c(c1)F)c1sc2c(c1C)n(c(c2OC)c1sc(cc1OC)c1oc(c2c1C(=O)c1c(C2=O)ccc(c1)OC)c1occ(c1)F)C\t\n", "Name": "A13-F_H_OCH3_OCH3-O_O_S-D5-OCH3_CH3-S_NCH3-p2", "E_lumo": -2.853385938515149, "InChI": "InChI=1S/C62H42F2N2O14S4/c1-23-22-81-61-43(23)65(3)45(56(61)75-9)59-35(73-7)19-38(82-59)55-42-40(48(68)29-14-12-27(72-6)17-31(29)50(42)70)53(80-55)34-18-32(64)51(78-34)58-24(2)44-62(84-58)57(76-10)46(66(44)4)60-36(74-8)20-37(83-60)54-41-39(52(79-54)33-15-25(63)21-77-33)47(67)28-13-11-26(71-5)16-30(28)49(41)69/h11-22H,1-10H3\n", "E_homo": -4.832878214857745, "KS_gap": 1.979492276342596, "Unit": "Dimer", "dip": 9.400492453540457}

data:
  {"Val10": [-2.853385938515149, -2.771860625986145, -2.4624671668890894, -2.2766406117286855, -1.30217366681007, -1.184566056412755, -1.0077736814124407, -0.6581617937713705, -0.46977736832467615, -0.2712975186629414], "Occ10": [-6.6902457907229795, -6.666408616565634, -6.651714468112475, -6.486459720786493, -6.297694335935457, -5.931483502819523, -5.848760889305447, -5.707697064155127, -5.124475427494863, -4.832878214857745], "dipole": [6.4621012251782, 6.8258184692386, -0.13677846914879999]}


unique_id: 2ae9638b2241a5291ba01c48697d27cc
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.035871452647603046, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1ccc(c(c1)C)F)c1ccc(c(c1)C)OC)OC)F)c1c(cc(c2c(cc(n2C)c2c(c(c(c3c2nc(c(n3)c2ccc(c(c2)C)OC)c2ccc(c(c2)C)F)c2c(cc(c3c(ccn3C)SC)s2)C)F)OC)SC)s1)C\t\n", "Energy": -144938.35101666825, "CAN_SMILES": "COc1ccc(cc1C)c1nc2c(c3sc(cc3C)c3c(SC)ccn3C)c(F)c(c(c2nc1c1ccc(c(c1)C)F)c1cc(c(n1C)c1cc(c(s1)c1c(F)c(OC)cc2c1nc(c1ccc(c(c1)C)OC)c(n2)c1ccc(c(c1)C)F)C)SC)OC\t\n", "Name": "A6-CH3_F_H_CH3_OCH3_H_OCH3_F---D2-CH3_SCH3-NCH3_S-p2", "E_lumo": -2.308096973972854, "InChI": "InChI=1S/C70H60F4N6O4S4/c1-33-25-39(15-19-43(33)71)59-60(41-17-21-47(81-9)35(3)27-41)76-63-45(75-59)31-49(83-11)57(73)55(63)69-38(6)30-53(88-69)67-51(86-14)32-46(80(67)8)54-64-65(56(58(74)68(54)84-12)70-37(5)29-52(87-70)66-50(85-13)23-24-79(66)7)78-62(42-18-22-48(82-10)36(4)28-42)61(77-64)40-16-20-44(72)34(2)26-40/h15-32H,1-14H3\n", "E_homo": -5.288886621854091, "KS_gap": 2.980789647881237, "Unit": "Dimer", "dip": 2.936134353972547}

data:
  {"Val10": [-2.308096973972854, -2.121535711389792, -1.4305841974590592, -1.3126500504294514, -1.0357741976315147, -0.8376753073741212, -0.6858629847441764, -0.6335627008053426, -0.41448383192316185, -0.24800457222608308], "Occ10": [-6.576366140211002, -6.5356034839465, -6.496691201931655, -6.381668673206655, -5.996491504031736, -5.949606285911751, -5.890938537643216, -5.808107078585042, -5.65101574706637, -5.288886621854091], "dipole": [1.0002344944596, 1.7338070449957999, -2.1480989342658]}


unique_id: 890dfd0955d6d80963f8ac2ffc761115
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03338072541155092, "SMILES": "c1(c(c(cc2nonc12)SC)SC)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(c(o3)c1c(c(c(c2c1non2)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F)SC)SC)C)c1cc(c(s1)C)C)F\t\n", "Energy": -203343.1252478844, "CAN_SMILES": "CSc1c(SC)cc(n1C)c1c2c(C)c(oc2c(c2c1n(C)c(c2F)c1c(SC)c(SC)cc2c1non2)c1cc(c(s1)C)C)c1c(SC)c(SC)c(c2c1non2)c1c(F)c2c(n1C)c(c1cc(c(n1C)SC)SC)c1c(c2c2cc(c(s2)C)C)occ1C\t\n", "Name": "A1-SCH3_SCH3-O-D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p2", "E_lumo": -3.088274622677487, "InChI": "InChI=1S/C66H60F2N8O4S10/c1-25-19-34(89-29(25)5)43-45-50(67)58(75(9)55(45)41(39-27(3)24-77-60(39)43)32-22-37(82-12)65(87-17)73(32)7)48-53-54(72-80-71-53)49(64(86-16)63(48)85-15)59-28(4)40-42(33-23-38(83-13)66(88-18)74(33)8)56-46(44(61(40)78-59)35-20-26(2)30(6)90-35)51(68)57(76(56)10)47-52-31(69-79-70-52)21-36(81-11)62(47)84-14/h19-24H,1-18H3\n", "E_homo": -5.217592790470248, "KS_gap": 2.129318167792761, "Unit": "Dimer", "dip": 7.151412040482707}

data:
  {"Val10": [-3.088274622677487, -2.9099311986737844, -1.6909699503262292, -1.5087625095070663, -1.1163471116496662, -0.9588203979546043, -0.7570207591978967, -0.6052900707260249, -0.3092574021669337, -0.2833249512857117], "Occ10": [-6.414920986928432, -6.390838910296867, -6.305776117584695, -6.2560881267042, -6.062941708703241, -5.992083259495789, -5.463311606270285, -5.4609442156861645, -5.337867116697952, -5.217592790470248], "dipole": [2.7200682908204, -4.811751393394, -4.5377275363562]}


unique_id: 75eeb6fa1465f0b57937fc7796e9ee98
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06606100119338731, "SMILES": "c1(c(c(c(c2c1nccn2)c1c(c(co1)SC)SC)F)F)c1c(c(c(n1C)c1[se]c2c3occc3[SiH2]c2c1)OC)C\t\n", "E_opt": 1.8609649210993666, "E_homo_TB": -4.7601966027866585, "DeltaU": 0.1817176358707253, "KS_gap": 2.2373745816955237, "Name": "A10-H_H_SCH3_SCH3_F_F_OCH3_CH3-O_NCH3-D6-O_Se-Si-p1", "InChI": "InChI=1S/C29H23F2N3O3S2SeSi/c1-12-23(34(2)24(25(12)35-3)14-10-16-29(40-14)26-15(41-16)6-9-36-26)17-19(30)20(31)18(22-21(17)32-7-8-33-22)27-28(39-5)13(38-4)11-37-27/h6-11H,41H2,1-5H3\n", "D_homo": -0.10261413669788944, "E_homo": -4.965424876182437, "E_lumo_TB": -2.8862572928325854, "E_gap": 1.873939309954073, "Energy": -141404.45282062664, "CAN_SMILES": "COc1c(c2cc3c([se]2)c2c([SiH2]3)cco2)n(c(c1C)c1c(F)c(F)c(c2c1nccn2)c1occ(c1SC)SC)C\t\n", "E_lumo": -2.7280502944869136, "V_oc": 0.9601966027866584, "Unit": "Monomer", "fold": 3, "D_lumo": 0.07910349917283588, "dip": 4.359475385609044}

data:
  {"Val10": [-2.7280502944869136, -1.7062899606579478, -1.3413852740711831, -1.133299805142847, -0.44482452734033134, -0.12397507472701716, -0.012081855394819057, 0.11567560198958514, 0.31606024867302557, 0.4075721398729726], "Occ10": [-7.6138546551620525, -7.5764934221505955, -7.40729302385108, -6.797785188291279, -6.681701415511328, -6.448173300650208, -6.381777518750752, -6.277911658295742, -6.161582983041573, -4.965424876182437], "dipole": [-0.0639330454872, -4.268307543848199, 0.8845840347612]}


unique_id: 740a6eb72b5021928a73c6b585bd38cc
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.061236250021307434, "SMILES": "c1(c(c(c(c2c1nc(c(n2)C)OC)c1c(c(co1)C)SC)OC)C)c1c(c(c(o1)c1ccc(c2cc(cn2C)SC)s1)F)C\t\n", "E_opt": 2.4762606184667675, "E_homo_TB": -5.179932232212524, "DeltaU": 0.07752523878342199, "KS_gap": 3.24661767795328, "Name": "A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D1-H_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C33H32FN3O4S3/c1-15-14-40-31(32(15)43-9)24-27-26(36-33(39-7)18(4)35-27)23(16(2)28(24)38-6)29-17(3)25(34)30(41-29)22-11-10-21(44-22)20-12-19(42-8)13-37(20)5/h10-14H,1-9H3\n", "D_homo": -0.05455882897885633, "E_homo": -5.2890498901702365, "E_lumo_TB": -2.088365031826088, "E_gap": 3.091567200386436, "Energy": -82639.7277029958, "CAN_SMILES": "CSc1cn(c(c1)c1ccc(s1)c1oc(c(c1F)C)c1c(C)c(OC)c(c2c1nc(OC)c(n2)C)c1occ(c1SC)C)C\t\n", "E_lumo": -2.0424322122169567, "V_oc": 1.3799322322125238, "Unit": "Monomer", "fold": 2, "D_lumo": 0.022966409804565657, "dip": 2.090996840033813}

data:
  {"Val10": [-2.0424322122169567, -1.4648705438497618, -0.8001508060465188, -0.47949183313537524, -0.05015058444290883, 0.01521116478762129, 0.33562523522454557, 0.4926893553571933, 0.5411528338665913, 0.653454223989155], "Occ10": [-7.192894513365092, -7.0937906454643445, -6.9911492973804314, -6.732287382130626, -6.52831083249197, -6.3347290323146215, -6.277639544435498, -6.0624246923687775, -5.987865494662012, -5.2890498901702365], "dipole": [-1.8659041263618, 0.083993267443, -0.9400078229895998]}


unique_id: 978ec28973468b641ab1a72d7c1a8e84
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06097794902029882, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)OC)F)SC)c1cc(cc(c1)C)F)c1c(c2c(s1)c(cs2)F)F)SC)OC)c1c(c2c(c(c(s2)c2[se]c3c4occc4[SiH2]c3c2)F)n1C)F\t\n", "E_opt": 1.8742876157048158, "E_homo_TB": -4.999956125047358, "DeltaU": 0.11485926040885452, "KS_gap": 2.376343130121967, "Name": "A8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D6-O_Se-Si-p1", "InChI": "InChI=1S/C46H29F6N3O3S5SeSi/c1-16-9-17(11-19(47)10-16)32-33(18-12-21(56-3)28(49)22(13-18)59-5)54-35-27(42-31(52)45-40(62-42)20(48)15-61-45)43(60-6)39(57-4)26(34(35)53-32)36-29(50)44-37(55(36)2)30(51)41(63-44)23-14-25-46(64-23)38-24(65-25)7-8-58-38/h7-15H,65H2,1-6H3\n", "D_homo": -0.05210980423666367, "E_homo": -5.104175733520686, "E_lumo_TB": -2.8533315157431005, "E_gap": 2.146624609304258, "Energy": -202514.4266230117, "CAN_SMILES": "COc1c(SC)c(c2c(c1c1n(C)c3c(c1F)sc(c3F)c1cc3c([se]1)c1c([SiH2]3)cco1)nc(c(n2)c1cc(OC)c(c(c1)SC)F)c1cc(C)cc(c1)F)c1sc2c(c1F)scc2F\t\n", "E_lumo": -2.727832603398719, "V_oc": 1.1999561250473583, "Unit": "Monomer", "fold": 1, "D_lumo": 0.06274945617219085, "dip": 2.2511287694604296}

data:
  {"Val10": [-2.727832603398719, -1.9981592871553109, -1.8327956942852313, -1.6614455964897907, -1.0090798279416104, -0.7991711961496416, -0.6634680140461221, -0.4700222707988954, -0.3988100735731263, -0.367516979645104], "Occ10": [-7.052837509497673, -6.9248351496390494, -6.858847538529958, -6.697347962475339, -6.476146605483258, -6.424880354213349, -6.226291659007518, -6.134017848998889, -6.074669816079743, -5.104175733520686], "dipole": [-1.7192591075901997, 1.4508164164191997, 0.08282863942579999]}


unique_id: 4094d490746ff2a49fe213cf06ac67a0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05255269743718394, "SMILES": "c1(c(c(c(c2c1nc(c(n2)OC)C)c1c(c(co1)F)SC)F)OC)c1c(c(c(s1)c1[se]c2c3[se]ccc3[nH]c2c1)F)SC\t\n", "E_opt": 2.180706870276481, "E_homo_TB": -4.819762326793999, "DeltaU": 0.25241281676203053, "KS_gap": 2.9252512090055025, "Name": "A10-OCH3_CH3_F_SCH3_F_OCH3_F_SCH3-O_S-D7---Se_Se-p1", "InChI": "InChI=1S/C29H20F3N3O3S3Se2/c1-10-29(37-3)35-19-15(22-23(39-4)11(30)9-38-22)17(31)21(36-2)16(20(19)33-10)25-26(40-5)18(32)24(41-25)14-8-13-28(43-14)27-12(34-13)6-7-42-27/h6-9,34H,1-5H3\n", "D_homo": -0.16672416217129804, "E_homo": -5.153210651136595, "E_lumo_TB": -2.3993367513125574, "E_gap": 2.4204255754814414, "Energy": -212381.6634583876, "CAN_SMILES": "CSc1c(F)c(sc1c1c(OC)c(F)c(c2c1nc(C)c(n2)OC)c1occ(c1SC)F)c1cc2c([se]1)c1c([nH]2)cc[se]1\t\n", "E_lumo": -2.2279594421310924, "V_oc": 1.0197623267939988, "Unit": "Monomer", "fold": 0, "D_lumo": 0.0856886545907325, "dip": 4.343445466399366}

data:
  {"Val10": [-2.2279594421310924, -1.6429146426071968, -1.0313115303235185, -0.8774039309696975, -0.7553608646504103, -0.45940983024939214, -0.0943690867325056, -0.06645020467150481, 0.20490173676348536, 0.3583739539409166], "Occ10": [-7.291481364931373, -7.1893298217959, -6.755172157777119, -6.731198926689652, -6.674816934847163, -6.52594344190785, -6.248632206933523, -6.147188159834682, -5.832053098286485, -5.153210651136595], "dipole": [0.437312482792, -0.0846983477834, -4.3205442367672]}


unique_id: 8ebfd490cf916e71604fb32e3070c555
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.027342418507389697, "SMILES": "c1(c(ccc2c1nc(c(n2)OC)SC)OC)c1sc2c(c(c3c(c2c2cc(c(cc2)OC)C)cc(n3C)c2cc(c(c3c2nc(c(n3)SC)OC)c2sc3c(c(c4c(c3c3cc(c(cc3)OC)C)ccn4C)c3cc(c(c(c3)F)OC)F)c2SC)OC)c2cc(c(c(c2)F)OC)F)c1SC\t\n", "Energy": -181088.95631300623, "CAN_SMILES": "COc1nc2c(nc1SC)c(c(cc2c1cc2c(n1C)c(c1cc(F)c(c(c1)F)OC)c1c(c2c2ccc(c(c2)C)OC)sc(c1SC)c1c(OC)ccc2c1nc(SC)c(n2)OC)OC)c1sc2c(c1SC)c(c1cc(F)c(c(c1)F)OC)c1c(c2c2ccc(c(c2)C)OC)ccn1C\t\n", "Name": "A9-OCH3_SCH3_H_OCH3---D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p2", "E_lumo": -1.9249606587497632, "InChI": "InChI=1S/C76H64F4N6O8S6/c1-33-25-35(17-20-48(33)87-5)52-39-23-24-85(3)63(39)54(37-27-42(77)65(91-9)43(78)28-37)58-67(52)99-72(69(58)95-13)57-51(90-8)32-40(60-62(57)84-76(98-16)74(82-60)94-12)47-31-41-53(36-18-21-49(88-6)34(2)26-36)68-59(55(64(41)86(47)4)38-29-44(79)66(92-10)45(80)30-38)70(96-14)71(100-68)56-50(89-7)22-19-46-61(56)83-75(97-15)73(81-46)93-11/h17-32H,1-16H3\n", "E_homo": -5.0596851173708455, "KS_gap": 3.1347244586210823, "Unit": "Dimer", "dip": 4.380682928525542}

data:
  {"Val10": [-1.9249606587497632, -1.7713795960282346, -1.1167280710540073, -1.0784144395316981, -0.6730736333127237, -0.6354674978270483, -0.5509761442213879, -0.5239008151271425, -0.4630561559766574, -0.4019665943519529], "Occ10": [-6.117119578277756, -6.101092071909404, -6.000056195600928, -5.9478375458201675, -5.922558168203531, -5.870992591687354, -5.75831024216045, -5.712595113639513, -5.137428047242462, -5.0596851173708455], "dipole": [1.8036316035364, 0.0815498870132, 3.9913212818473998]}


unique_id: 744eebc7f3112c097844708e227b2e11
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.040157278760094624, "SMILES": "c1(c(c(c(c2c1nc(c(n2)OC)OC)c1c(c2c(c(co2)C)n1C)SC)C)SC)c1c(c2c(s1)c(c(n2C)c1cc2c(c3c(c(c(o3)c3c(c4c(c(c(c5c(c(c(c6c5nc(c(n6)OC)OC)c5c(c6c(s5)c(c(n6C)c5cc6c(c7c(c(co7)F)o6)s5)SC)F)SC)C)n4C)SC)o3)C)F)o2)s1)SC)F\t\n", "Energy": -229328.95825067713, "CAN_SMILES": "COc1nc2c(c(SC)c(c(c2nc1OC)c1n(C)c2c(c1SC)oc(c2C)c1oc2c(c1F)oc1c2sc(c1)c1n(C)c2c(c1SC)sc(c2F)c1c(SC)c(C)c(c2c1nc(OC)c(n2)OC)c1n(C)c2c(c1SC)occ2C)C)c1sc2c(c1F)n(c(c2SC)c1cc2c(s1)c1c(o2)c(co1)F)C\t\n", "Name": "A11-OCH3_OCH3_CH3_SCH3_CH3_SCH3_SCH3_F-NCH3_O_S_NCH3-D4-H_F-O_O_S-p2", "E_lumo": -2.012254785115933, "InChI": "InChI=1S/C74H58F4N8O10S10/c1-23-21-91-55-43(23)83(5)47(65(55)99-15)32-24(2)59(97-13)34(41-39(32)79-71(87-9)73(81-41)89-11)63-37(77)50-70(106-63)68(102-18)46(86(50)8)31-20-29-62(104-31)58-54(94-29)38(78)53(96-58)51-26(4)44-56(95-51)66(100-16)48(84(44)6)33-25(3)60(98-14)35(42-40(33)80-72(88-10)74(82-42)90-12)64-36(76)49-69(105-64)67(101-17)45(85(49)7)30-19-28-61(103-30)57-52(93-28)27(75)22-92-57/h19-22H,1-18H3\n", "E_homo": -5.027575681862092, "KS_gap": 3.0153208967461587, "Unit": "Dimer", "dip": 2.8911688659188024}

data:
  {"Val10": [-2.012254785115933, -1.9097494939621418, -1.7540187317446883, -1.6741805251491948, -0.9628476830862105, -0.8754174997899186, -0.8475258291149421, -0.6803118619952054, -0.5286900190674312, -0.4949751117832402], "Occ10": [-6.210100884323019, -6.158616941964916, -6.107405113467057, -6.093037501646191, -5.843917262593109, -5.821576714667104, -5.555231668260597, -5.516156117929606, -5.2486954046961, -5.027575681862092], "dipole": [0.6319934508684, -1.1808085180613999, -2.5622515358549998]}


unique_id: 72634d41a89e11b1d2f7609e9078df7f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05681504730303114, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)F)C)F)c1cc(c(c(c1)OC)C)OC)c1c(c2c(s1)c(cs2)C)OC)OC)OC)c1cc2c(s1)c(c(n2C)c1sc2c3[se]ccc3[GeH2]c2c1)F\t\n", "E_opt": 1.9318886776163708, "E_homo_TB": -4.890647987387476, "DeltaU": 0.10465499064971606, "KS_gap": 2.547611593759334, "Name": "A8-F_CH3_F_OCH3_CH3_OCH3_CH3_OCH3_OCH3_OCH3_F_H-S_S_S_NCH3-D6-Se_S-Ge-p1", "InChI": "InChI=1S/C49H38F3GeN3O5S4Se/c1-19-18-62-48-43(61-9)47(65-44(19)48)34-39-38(54-37(23-14-29(57-5)21(3)30(15-23)58-6)36(55-39)22-12-24(50)20(2)25(51)13-22)33(41(59-7)42(34)60-8)31-17-28-46(63-31)35(52)40(56(28)4)32-16-27-45(64-32)49-26(53-27)10-11-66-49/h10-18H,53H2,1-9H3\n", "D_homo": -0.052164227008711705, "E_homo": -4.9949764414049, "E_lumo_TB": -2.5523463749275743, "E_gap": 2.338301612459902, "Energy": -239521.21076513498, "CAN_SMILES": "COc1c(OC)c(c2c(c1c1cc3c(s1)c(c(n3C)c1cc3c(s1)c1c([GeH2]3)cc[se]1)F)nc(c(n2)c1cc(F)c(c(c1)F)C)c1cc(OC)c(c(c1)OC)C)c1sc2c(c1OC)scc2C\t\n", "E_lumo": -2.4473648476455656, "V_oc": 1.0906479873874761, "Unit": "Monomer", "fold": 2, "D_lumo": 0.05249076364100436, "dip": 4.153318646963284}

data:
  {"Val10": [-2.4473648476455656, -1.8778849609276078, -1.5969001888399916, -1.2176006790463367, -0.9532692752056333, -0.5825141406236296, -0.5452617531562708, -0.4032455294950982, -0.22424903222681045, -0.10027395749979329], "Occ10": [-6.862874823661564, -6.77511810373298, -6.760859337456212, -6.387845657834187, -6.277040893942963, -6.137936288586397, -6.046778145404767, -5.954068953219748, -5.798229345458196, -4.9949764414049], "dipole": [-2.5063089772679996, -2.498448627763, -2.173988396498]}


unique_id: ba84c0562d14b87d26e92ea2914b15df
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07214125733781263, "SMILES": "c1(c(c(c(c2c1nccn2)c1c(c(co1)SC)SC)F)F)c1c(c(c(n1C)c1[se]c2c3[se]ccc3[nH]c2c1)OC)C\t\n", "E_opt": 2.244071303779492, "E_homo_TB": -4.805040966954817, "DeltaU": 0.19184027147178906, "KS_gap": 2.4583038248273614, "Name": "A10-H_H_SCH3_SCH3_F_F_OCH3_CH3-O_NCH3-D7---Se_Se-p1", "InChI": "InChI=1S/C29H22F2N4O2S2Se2/c1-12-23(35(2)24(25(12)36-3)16-10-14-29(41-16)28-13(34-14)6-9-40-28)17-19(30)20(31)18(22-21(17)32-7-8-33-22)26-27(39-5)15(38-4)11-37-26/h6-11,34H,1-5H3\n", "D_homo": -0.15213885926223725, "E_homo": -5.109318685479291, "E_lumo_TB": -2.7304176850710333, "E_gap": 2.0746232818837833, "Energy": -198303.27365534918, "CAN_SMILES": "COc1c(c2cc3c([se]2)c2c([nH]3)cc[se]2)n(c(c1C)c1c(F)c(F)c(c2c1nccn2)c1occ(c1SC)SC)C\t\n", "E_lumo": -2.6510148606519297, "V_oc": 1.0050409669548166, "Unit": "Monomer", "fold": 0, "D_lumo": 0.03970141220955181, "dip": 3.3873126965918305}

data:
  {"Val10": [-2.6510148606519297, -1.3247319058242704, -1.2728942154478509, -0.9817868077591702, -0.6149773241506996, -0.36661900390629987, -0.046204933469375584, 0.11929471633082599, 0.1840033922967713, 0.4404707055764326], "Occ10": [-7.511567055096456, -7.335536598904824, -6.7462740345471515, -6.66140172153715, -6.420771434923671, -6.235380261939656, -6.181637774541532, -5.972681541260415, -5.756242176822598, -5.109318685479291], "dipole": [1.6247455534532, -1.6188077806225998, 2.4926994524855997]}


unique_id: e9fc070f56ac35534e0f387bbc803233
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06909645519057929, "SMILES": "c1(c(c(c(c2nsnc12)c1c(c2c(o1)c(co2)F)OC)C)SC)c1c(c2c(o1)c(c(n2C)c1ccc(c2cc(cn2C)SC)s1)C)C\t\n", "E_opt": 1.8139300403563539, "E_homo_TB": -4.91883898330872, "DeltaU": 0.09649157484240689, "KS_gap": 2.2712799686818856, "Name": "A3-F_OCH3_CH3_SCH3_CH3_CH3-S_O_O_O_NCH3-D1-H_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C34H29FN4O4S4/c1-14-22(31-32(40-6)33-30(43-31)18(35)13-41-33)24-25(37-47-36-24)23(34(14)45-8)28-16(3)27-29(42-28)15(2)26(39(27)5)21-10-9-20(46-21)19-11-17(44-7)12-38(19)4/h9-13H,1-8H3\n", "D_homo": -0.06495357844016514, "E_homo": -5.04874614018905, "E_lumo_TB": -2.840542164311648, "E_gap": 2.078296818997072, "Energy": -95950.8727406589, "CAN_SMILES": "CSc1c(c2oc3c(c2C)n(c(c3C)c2ccc(s2)c2cc(cn2C)SC)C)c2nsnc2c(c1C)c1oc2c(c1OC)occ2F\t\n", "E_lumo": -2.7774661715071645, "V_oc": 1.1188389833087198, "Unit": "Monomer", "fold": 4, "D_lumo": 0.03153799640224175, "dip": 6.527832463723775}

data:
  {"Val10": [-2.7774661715071645, -1.3211944256411028, -1.023338594218379, -0.6011811514363455, -0.26653552610867715, -0.09523985108528535, 0.03646325727265211, 0.24286162026747765, 0.47388628761435553, 0.5157373993198324], "Occ10": [-7.167860038222672, -7.090770181615641, -6.910494749204208, -6.745784229598713, -6.3377767075493505, -6.0715132953009165, -6.042424323640868, -5.885686740140512, -5.73401047444069, -5.04874614018905], "dipole": [-1.4265801057854, -0.28110668644139997, -6.363838849865799]}


unique_id: e301e410082c27b8260c0a524b935b72
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.062213790054389734, "SMILES": "c1(c(c(c(c2c1nc(c(n2)C)F)c1c(c(cs1)F)OC)SC)SC)c1c(c(c(n1C)c1oc2c3sccc3[nH]c2c1)F)F\t\n", "E_opt": 2.1945356966753025, "E_homo_TB": -4.778346597264912, "DeltaU": 0.10664142182949554, "KS_gap": 2.1828429641026914, "Name": "A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D7---S_O-p1", "InChI": "InChI=1S/C29H20F4N4O2S4/c1-10-29(33)36-19-15(27(40-4)28(41-5)16(20(19)34-10)26-23(38-3)11(30)9-43-26)22-18(32)17(31)21(37(22)2)14-8-13-24(39-14)25-12(35-13)6-7-42-25/h6-9,35H,1-5H3\n", "D_homo": -0.08734854913821888, "E_homo": -4.95304369554135, "E_lumo_TB": -2.808786476821212, "E_gap": 1.9695601204437003, "Energy": -94676.69023751453, "CAN_SMILES": "CSc1c(SC)c(c2scc(c2OC)F)c2c(c1c1c(F)c(c(n1C)c1cc3c(o1)c1c([nH]3)ccs1)F)nc(c(n2)C)F\t\n", "E_lumo": -2.7702007314386585, "V_oc": 0.9783465972649121, "Unit": "Monomer", "fold": 3, "D_lumo": 0.019292872691276663, "dip": 3.4967576252939394}

data:
  {"Val10": [-2.7702007314386585, -1.7784273450085455, -1.2630981164790787, -0.9439357697992753, -0.5927728331548161, -0.001006821282901588, 0.08802883378882803, 0.23679348118404375, 0.37105445982827173, 0.44006253478606705], "Occ10": [-7.590969879515559, -7.447892411799436, -6.889133811175078, -6.771580623549813, -6.615577747472115, -6.447465804613575, -6.277095316715012, -6.182182002262018, -6.014587075737941, -4.95304369554135], "dipole": [2.4564915181918, 1.527283065607, 1.96478236673]}


unique_id: 79f7f3c0d7d964ecd24b98c73aae814c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.02729147635925313, "SMILES": "c1(c2c(c([se]1)c1ccc[se]1)C(=O)c1c(C2=O)cc(c(c1)F)OC)c1cc(c([se]1)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)C)C)c(c(o3)c2ccc(c3c4c(c([se]3)c3cc(c([se]3)C3=C([C]5C(=C6[C](C(=C5O3)[C]3C=C([C](C(=C3)C)C)C)C(=CO6)OC)[C]3C=C([C](C(=C3)F)C)F)SC)OC)C(=O)c3c(C4=O)cc(c(c3)OC)F)[se]2)OC)c2cc(c(c(c2)F)C)F)c1SC)OC\t\n", "Energy": -563585.2141740591, "CAN_SMILES": "COC1=COC2=C([C]3C(=C([C]12)[C]1C=C(C)[C](C(=C1)C)C)OC(=C3SC)c1[se]c(cc1OC)c1[se]c(c2c1C(=O)c1cc(OC)c(cc1C2=O)F)c1ccc([se]1)c1oc2c(c1OC)c(c1cc(C)c(c(c1)C)C)c1c(c2c2cc(F)c(c(c2)F)C)c(SC)c(o1)c1[se]c(cc1OC)c1[se]c(c2c1C(=O)c1cc(OC)c(cc1C2=O)F)c1ccc[se]1)[C]1C=C(F)[C](C(=C1)F)C\t\n", "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D10-CH3_CH3_CH3_SCH3_F_CH3_F_OCH3-O_O-p2", "E_lumo": -2.947183586141143, "InChI": "InChI=1S/C100H68F6O14S2Se6/c1-37-22-45(23-38(2)41(37)5)69-73-63(115-13)36-117-86(73)71(47-26-53(101)43(7)54(102)27-47)79-88(69)119-91(93(79)121-15)95-62(114-12)35-68(126-95)100-77-75(82(108)50-31-58(106)60(112-10)33-52(50)84(77)110)98(128-100)66-20-19-64(124-66)85-90(116-14)78-70(46-24-39(3)42(6)40(4)25-46)89-80(72(87(78)118-85)48-28-55(103)44(8)56(104)29-48)94(122-16)92(120-89)96-61(113-11)34-67(125-96)99-76-74(97(127-99)65-18-17-21-123-65)81(107)49-30-57(105)59(111-9)32-51(49)83(76)109/h17-36H,1-16H3\n", "E_homo": -5.192612738099879, "KS_gap": 2.2454291519587364, "Unit": "Dimer", "dip": 6.2386942838752555}

data:
  {"Val10": [-2.947183586141143, -2.8267187802112694, -2.7899289863063244, -2.7105533732732456, -1.9124978439506028, -1.7346170135093142, -1.524164153996858, -1.445686516702583, -1.2033963355416168, -1.201845286538228], "Occ10": [-6.574406920417247, -6.456146236755348, -6.378430518269755, -6.1710525453780525, -6.1034322511075, -6.045716901349817, -5.923619412258481, -5.774609862389046, -5.474604331470397, -5.192612738099879], "dipole": [-5.277467125212199, -2.0805202624908, 2.5963594796036]}


unique_id: 3a56d7fffbd244eee85461965d06774a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03359810539316442, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc(c(s1)c1c(c2c(c(c(o2)c2c(cc(c3c4c(c(o3)c3cc(c(s3)c3c(c5c(c(co5)OC)n3C)OC)SC)C(=O)c3c(C4=O)c(sc3)C)s2)F)OC)n1C)OC)SC\t\n", "Energy": -180453.35901142558, "CAN_SMILES": "COc1c(oc2c1n(C)c(c2OC)c1sc(cc1SC)c1oc(c2c1C(=O)c1csc(c1C2=O)C)c1scc(c1)F)c1sc(cc1F)c1oc(c2c1C(=O)c1c(C2=O)csc1C)c1cc(c(s1)c1c(OC)c2c(n1C)c(co2)OC)SC\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D5-OCH3_OCH3-O_NCH3-p2", "E_lumo": -2.741846467201268, "InChI": "InChI=1S/C58H38F2N2O12S8/c1-19-32-22(17-77-19)42(63)34-36(44(32)65)46(26-11-21(59)16-79-26)72-48(34)28-13-31(76-10)58(82-28)41-52(70-8)54-39(62(41)4)50(68-6)55(74-54)56-24(60)12-27(80-56)47-37-35(43(64)23-18-78-20(2)33(23)45(37)66)49(73-47)29-14-30(75-9)57(81-29)40-51(69-7)53-38(61(40)3)25(67-5)15-71-53/h11-18H,1-10H3\n", "E_homo": -4.9360093678900965, "KS_gap": 2.1941629006888284, "Unit": "Dimer", "dip": 2.616993665441396}

data:
  {"Val10": [-2.741846467201268, -2.6069596266784796, -2.5208083785253326, -2.4358000085852094, -1.6000567096188183, -1.4961908491638085, -1.0807818301158183, -0.7637691829319397, -0.40427956216402416, -0.10851900746517658], "Occ10": [-6.843173780179923, -6.751525832049854, -6.397451277100788, -6.206508981367803, -6.1663993983678855, -6.041090965725674, -5.820569893384202, -5.691968883033042, -5.200939422223335, -4.9360093678900965], "dipole": [-1.9577107210087998, -1.4501662377924, -0.9555325533829999]}


unique_id: 4ca4101b52d0223a6aa42ffd0e704d48
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03484700965094266, "SMILES": "c1(cc(cc2nn(nc12)C)F)c1oc2c(c(c3c(c2c2cc(c(o2)C)SC)cc(s3)c2c(cc(c3c2nn(n3)C)c2oc3c(c(c4c(c3c3cc(c(o3)C)SC)ccs4)c3cc(c(F)n3C)OC)c2OC)F)c2cc(c(F)n2C)OC)c1OC\t\n", "Energy": -145502.6294714379, "CAN_SMILES": "COc1cc(n(c1F)C)c1c2sc(cc2c(c2c1c(OC)c(o2)c1cc(F)cc2c1nn(n2)C)c1oc(c(c1)SC)C)c1c(F)cc(c2c1nn(n2)C)c1oc2c(c1OC)c(c1c(c2c2oc(c(c2)SC)C)ccs1)c1cc(c(n1C)F)OC\t\n", "Name": "A1-F_H-NCH3-D9-CH3_SCH3_OCH3_F_OCH3_H-O_O_NCH3_S-p2", "E_lumo": -2.613735261798547, "InChI": "InChI=1S/C60H46F4N8O8S4/c1-23-38(81-11)21-34(77-23)41-26-13-14-83-57(26)44(32-19-36(73-7)59(63)69(32)3)46-53(41)80-52(55(46)75-9)29-17-30(62)43(50-49(29)67-72(6)68-50)40-18-27-42(35-22-39(82-12)24(2)78-35)54-47(45(58(27)84-40)33-20-37(74-8)60(64)70(33)4)56(76-10)51(79-54)28-15-25(61)16-31-48(28)66-71(5)65-31/h13-22H,1-12H3\n", "E_homo": -5.133128648250612, "KS_gap": 2.5193933864520655, "Unit": "Dimer", "dip": 2.602863151310203}

data:
  {"Val10": [-2.613735261798547, -2.0478200666497814, -1.5849543903752945, -1.3002688697883644, -0.7058361420860619, -0.5963919474960568, -0.29344758688677636, -0.16949972354578358, -0.03428634639070273, 0.043565429025011954], "Occ10": [-6.515058887498103, -6.427982452220127, -6.36917864702147, -6.282592016691933, -6.104629552092572, -5.929578705797817, -5.832134732444558, -5.511666239235585, -5.266165114523744, -5.133128648250612], "dipole": [-0.5049900284864, 2.1210140888898, 1.421682415418]}


unique_id: 66d10bac5c5943baac9b9c56d1181cda
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0511396201902475, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(cc1)SC)c1ccc(c(c1)SC)F)c1c(c(co1)SC)F)SC)F)c1c(c(c(n1C)c1cc(c(c2c(ccs2)SC)o1)C)OC)F\t\n", "E_opt": 2.186372280877549, "E_homo_TB": -5.020636778425878, "DeltaU": 0.15744507953698905, "KS_gap": 2.5760474921547982, "Name": "A7-H_SCH3_H_SCH3_F_H_SCH3_F_SCH3_F_OCH3_F-O_NCH3-D3-SCH3_CH3-S_O-p1", "InChI": "InChI=1S/C44H35F4N3O3S6/c1-20-17-25(54-40(20)43-26(56-5)15-16-60-43)38-42(52-3)33(48)39(51(38)2)29-32(47)44(59-8)30(41-31(46)28(58-7)19-53-41)37-36(29)50-35(22-11-14-24(45)27(18-22)57-6)34(49-37)21-9-12-23(55-4)13-10-21/h9-19H,1-8H3\n", "D_homo": -0.11374359358185515, "E_homo": -5.248123965589588, "E_lumo_TB": -2.759479445345058, "E_gap": 2.26115733308082, "Energy": -132711.18971032827, "CAN_SMILES": "CSc1ccc(cc1)c1nc2c(c3occ(c3F)SC)c(SC)c(c(c2nc1c1ccc(c(c1)SC)F)c1c(F)c(c(n1C)c1oc(c(c1)C)c1sccc1SC)OC)F\t\n", "E_lumo": -2.67207647343479, "V_oc": 1.220636778425878, "Unit": "Monomer", "fold": 3, "D_lumo": 0.0437014859551339, "dip": 6.164161845530203}

data:
  {"Val10": [-2.67207647343479, -1.8419387199894186, -1.3560794225243415, -1.0529173708268662, -0.9289967188718976, -0.6046914202334889, -0.5774256114370729, -0.4028917814767814, -0.3106996056262252, -0.16411186911295883], "Occ10": [-6.976836108331615, -6.77579838838359, -6.536583093843378, -6.476554776273623, -6.317232111100953, -6.204386493257902, -6.147188159834682, -6.059186537431879, -5.959892189828962, -5.248123965589588], "dipole": [0.21263713269339998, -1.1197323950781999, 6.0578771918142]}


unique_id: d88118b2d5d9fe4faa66865b8c060d57
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0691091845240733, "SMILES": "c1(c(c(c(c2c1nccn2)c1c(c(co1)SC)SC)F)F)c1c(c(c(n1C)c1cc2c(c3c(c(co3)F)s2)s1)OC)C\t\n", "E_opt": 2.327392567807692, "E_homo_TB": -5.127795216589837, "DeltaU": 0.20705143625941025, "KS_gap": 2.6635320982231385, "Name": "A10-H_H_SCH3_SCH3_F_F_OCH3_CH3-O_NCH3-D4-H_F-O_S_S-p1", "InChI": "InChI=1S/C29H20F3N3O3S4/c1-11-22(35(2)23(24(11)36-3)13-8-14-29(41-13)26-27(42-14)12(30)9-37-26)16-18(31)19(32)17(21-20(16)33-6-7-34-21)25-28(40-5)15(39-4)10-38-25/h6-10H,1-5H3\n", "D_homo": -0.1487374360091911, "E_homo": -5.425270088608219, "E_lumo_TB": -2.8783659908855186, "E_gap": 2.249429225704318, "Energy": -92516.09406722843, "CAN_SMILES": "COc1c(c2cc3c(s2)c2c(s3)c(co2)F)n(c(c1C)c1c(F)c(F)c(c2c1nccn2)c1occ(c1SC)SC)C\t\n", "E_lumo": -2.7617379903850803, "V_oc": 1.3277952165898366, "Unit": "Monomer", "fold": 0, "D_lumo": 0.058314000250219156, "dip": 4.250238238210738}

data:
  {"Val10": [-2.7617379903850803, -1.599893441302672, -1.3820935075636367, -1.138850927891818, -0.4625119282561701, -0.14555370384434038, -0.05556565026175791, 0.1163014638681456, 0.23080697625868296, 0.3786192251430458], "Occ10": [-7.666535898505227, -7.620194908105729, -7.444980793494829, -6.8262210866867425, -6.511222082068667, -6.475275841130478, -6.406458245874854, -6.346321082761002, -6.2223187966479605, -5.425270088608219], "dipole": [-1.1386063841757998, -3.9307346991437995, 1.147791491696]}


unique_id: a280d11e54bb849946f829eab5add8b5
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.032990251231741666, "SMILES": "c1(c(c(c(c2c1nc(c(n2)C)OC)c1c(c(co1)C)SC)OC)C)c1c(c(c(o1)c1c(c2c(c3c(c(c(o3)c3c(c(c(c4c(c(c(c5c4nc(c(n5)OC)C)c4c(c(c(o4)c4c(c5c(c6c(c(co6)F)o5)s4)SC)F)C)C)OC)o3)SC)C)F)o2)s1)SC)F)C\t\n", "Energy": -173617.27836337555, "CAN_SMILES": "CSc1c(C)c(oc1c1c(OC)c(C)c(c2c1nc(C)c(n2)OC)c1oc(c(c1C)F)c1sc2c(c1SC)oc1c2occ1F)c1oc2c(c1F)oc1c2sc(c1SC)c1oc(c(c1F)C)c1c(C)c(OC)c(c2c1nc(OC)c(n2)C)c1occ(c1SC)C\t\n", "Name": "A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D4-SCH3_F-O_O_S-p2", "E_lumo": -2.165019506256731, "InChI": "InChI=1S/C64H50F4N4O12S6/c1-19-17-77-45(55(19)85-13)30-37-35(71-63(75-11)25(7)69-37)28(20(2)39(30)73-9)41-23(5)33(67)50(80-41)62-60(88-16)54-58(90-62)52-48(84-54)34(68)47(83-52)43-24(6)56(86-14)46(81-43)31-38-36(72-64(76-12)26(8)70-38)29(21(3)40(31)74-10)42-22(4)32(66)49(79-42)61-59(87-15)53-57(89-61)51-44(82-53)27(65)18-78-51/h17-18H,1-16H3\n", "E_homo": -5.055875523327433, "KS_gap": 2.8908560170707025, "Unit": "Dimer", "dip": 5.086911730143527}

data:
  {"Val10": [-2.165019506256731, -2.021588290522291, -1.826700343815773, -1.697255780497858, -0.9058670407511855, -0.7775653556462939, -0.7229248925093645, -0.6219434389729378, -0.528608384909358, -0.2601680617789752], "Occ10": [-6.505616536547648, -6.498242250935044, -6.373831794031637, -6.346865310481489, -6.271952364756406, -6.235162570851462, -6.090588476903998, -5.994668341168103, -5.527067883725377, -5.055875523327433], "dipole": [-3.6868483244279995, -3.2855940670903996, -1.2201196700466]}


unique_id: 9b0af4b2ac4964f157ab0d023669ca20
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06512083030064025, "SMILES": "c1(c(c(c(c2c1nc(c(n2)C)F)c1c(c(cs1)F)OC)SC)SC)c1c(c(c(n1C)c1oc2c3[se]ccc3[nH]c2c1)F)F\t\n", "E_opt": 2.169283530471148, "E_homo_TB": -4.732767525674097, "DeltaU": 0.13396165339795996, "KS_gap": 2.1829790210328133, "Name": "A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D7---Se_O-p1", "InChI": "InChI=1S/C29H20F4N4O2S3Se/c1-10-29(33)36-19-15(26(40-4)27(41-5)16(20(19)34-10)25-23(38-3)11(30)9-42-25)22-18(32)17(31)21(37(22)2)14-8-13-24(39-14)28-12(35-13)6-7-43-28/h6-9,35H,1-5H3\n", "D_homo": -0.1088727554834934, "E_homo": -4.950513036641084, "E_lumo_TB": -2.8177118114372037, "E_gap": 1.9150557142368934, "Energy": -149191.1245094722, "CAN_SMILES": "CSc1c(SC)c(c2scc(c2OC)F)c2c(c1c1c(F)c(c(n1C)c1cc3c(o1)c1c([nH]3)cc[se]1)F)nc(c(n2)C)F\t\n", "E_lumo": -2.7675340156082706, "V_oc": 0.932767525674097, "Unit": "Monomer", "fold": 2, "D_lumo": 0.025088897914466557, "dip": 3.4880051832229606}

data:
  {"Val10": [-2.7675340156082706, -1.7745633281930853, -1.2986633980129265, -0.9556638771757775, -0.5898340034641844, -0.2568754840700268, -0.0629671472603858, 0.09273640357104357, 0.24370517323423305, 0.4498586337548393], "Occ10": [-7.453035363758042, -7.42106198517941, -6.8853514285176916, -6.773240518097299, -6.610842966303875, -6.434485973479951, -6.2669182583418985, -6.042886917203282, -6.013716311385161, -4.950513036641084], "dipole": [2.3982573214112, 1.4549063399078, 2.0731110729008]}


unique_id: 48fc504a329b125fa03ef499c404a015
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.027461719250965532, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc(c(s1)c1cc2c(c3c(c(c(o3)c3c(cc(c4c5c(c(o4)c4cc(c(s4)c4cc6c(c7c(c(co7)SC)o6)n4C)SC)C(=O)c4c(C5=O)c(sc4)C)s3)F)SC)o2)n1C)SC\t\n", "Energy": -200038.83343998098, "CAN_SMILES": "CSc1cc(sc1c1cc2c(n1C)c1c(o2)c(c(o1)c1sc(cc1F)c1oc(c2c1C(=O)c1c(C2=O)csc1C)c1sc(c(c1)SC)c1cc2c(n1C)c1c(o2)c(co1)SC)SC)c1oc(c2c1C(=O)c1csc(c1C2=O)C)c1scc(c1)F\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D4-H_SCH3-O_O_NCH3-p2", "E_lumo": -2.8742570715958387, "InChI": "InChI=1S/C60H34F2N2O10S10/c1-19-36-22(17-79-19)44(65)38-40(46(36)67)48(29-9-21(61)16-81-29)72-50(38)31-13-34(76-6)59(83-31)26-12-28-43(64(26)4)54-55(71-28)60(78-8)56(74-54)57-24(62)10-30(82-57)49-41-39(45(66)23-18-80-20(2)37(23)47(41)68)51(73-49)32-14-33(75-5)58(84-32)25-11-27-42(63(25)3)53-52(70-27)35(77-7)15-69-53/h9-18H,1-8H3\n", "E_homo": -4.99454105922851, "KS_gap": 2.1202839876326713, "Unit": "Dimer", "dip": 4.921809776562613}

data:
  {"Val10": [-2.8742570715958387, -2.711179235151806, -2.6518039908466364, -2.581734671833891, -1.7224263125703976, -1.6168189234098285, -1.3189358806010802, -0.9646708459498432, -0.7275780395195314, -0.4478177798030117], "Occ10": [-6.775417428979249, -6.675007414549333, -6.460853806537563, -6.419410865622452, -6.366675199507228, -6.331191552131454, -6.20705320908829, -5.803807679593192, -5.3331323355297116, -4.99454105922851], "dipole": [-4.341344615158199, -1.6488771441517998, 1.6303811126844001]}


unique_id: 2367ae4be16a2af4d06b29540c36abbc
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07617251444931725, "SMILES": "c1(c(c(cc2c1nc(c(n2)F)SC)SC)SC)c1oc2c3sccc3[nH]c2c1\t\n", "E_opt": 2.191545165362186, "E_homo_TB": -4.855899047434359, "DeltaU": 0.1694997235457838, "KS_gap": 2.690607427317384, "Name": "A9-F_SCH3_SCH3_SCH3---D7---S_O-p1", "InChI": "InChI=1S/C19H14FN3OS4/c1-25-12-7-9-14(23-19(27-3)18(20)22-9)13(17(12)26-2)11-6-10-15(24-11)16-8(21-10)4-5-28-16/h4-7,21H,1-3H3\n", "D_homo": -0.18569049823028205, "E_homo": -5.227280043894923, "E_lumo_TB": -2.504291067208542, "E_gap": 2.3516079802258165, "Energy": -72515.76958231106, "CAN_SMILES": "CSc1c(SC)cc2c(c1c1cc3c(o1)c1c([nH]3)ccs1)nc(c(n2)F)SC\t\n", "E_lumo": -2.5366726165775386, "V_oc": 1.0558990474343586, "Unit": "Monomer", "fold": 1, "D_lumo": -0.016190774684498255, "dip": 3.8182869437258535}

data:
  {"Val10": [-2.5366726165775386, -1.4935513447194448, -1.1021971909169952, -0.3004681244810631, 0.21733734017662115, 0.4235724348553005, 0.5179687329738305, 0.7476056196334656, 0.8015113753477371, 1.0088893482394399], "Occ10": [-7.914431625187213, -7.833396117606648, -7.643297374840418, -7.4616613731277655, -7.149029759093811, -6.704803882246016, -6.368988167319299, -6.164140853327863, -6.044954982541134, -5.227280043894923], "dipole": [-1.586645543437, 2.1932367847813996, -2.6928764379378003]}


unique_id: e979ff1d40231a202a6d7aa6f450d0d5
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03440822665178436, "SMILES": "c1(c2c(c(o1)c1cc(co1)F)C(=O)c1c(C2=O)cc(cc1)OC)c1cc(c(s1)c1oc2c(c(c3c(c2C)c(c(o3)c2c(cc(c3c4c(c(o3)c3cc(c(s3)C3=C([C]5C(=C6[C](C(=C5O3)C)C(=CO6)C)C)F)OC)C(=O)c3c(C4=O)ccc(c3)OC)o2)F)C)C)c1F)OC\t\n", "Energy": -138598.72837032515, "CAN_SMILES": "COc1ccc2c(c1)C(=O)c1c(C2=O)c(oc1c1sc(c(c1)OC)C1=C(F)[C]2C(=C(C)[C]3C(=C2C)OC=C3C)O1)c1cc(c(o1)c1oc2c(c1C)c(C)c1c(c2C)c(F)c(o1)c1sc(cc1OC)c1oc(c2c1C(=O)c1cc(OC)ccc1C2=O)c1occ(c1)F)F\t\n", "Name": "A13-F_H_OCH3_OCH3-O_O_S-D8-CH3_F_CH3_CH3-O_O-p2", "E_lumo": -2.9441631222924385, "InChI": "InChI=1S/C70H42F4O16S2/c1-23-21-84-57-27(5)45-51(73)67(87-59(45)24(2)43(23)57)69-40(82-10)20-42(92-69)66-50-48(54(76)33-14-12-31(80-8)17-35(33)56(50)78)64(90-66)38-18-36(72)62(85-38)61-26(4)44-25(3)60-46(28(6)58(44)86-61)52(74)68(88-60)70-39(81-9)19-41(91-70)65-49-47(63(89-65)37-15-29(71)22-83-37)53(75)32-13-11-30(79-7)16-34(32)55(49)77/h11-22H,1-10H3\n", "E_homo": -5.118733825043722, "KS_gap": 2.1745707027512835, "Unit": "Dimer", "dip": 4.792382918912418}

data:
  {"Val10": [-2.9441631222924385, -2.899590871984525, -2.6218442548338086, -2.456154125331436, -1.5721378275578175, -1.4547751196347216, -1.1274765685336323, -0.9232551164207562, -0.7640957195642322, -0.5708676674052005], "Occ10": [-6.836779104464196, -6.718518420802297, -6.707797134708696, -6.6888035872636875, -6.44033642147519, -6.278510308788278, -6.063513147809753, -5.846420710107351, -5.3306016766294455, -5.118733825043722], "dipole": [3.6317183620372, 2.814073749932, -1.363284530195]}


unique_id: fc8253d7a85d9f8022c100d13635c299
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06469821331153609, "SMILES": "c1(c(c(c(c2nn(nc12)C)c1c(c2c(c(cn2C)SC)n1C)SC)C)F)c1c(c2c(s1)c(c(o2)c1cc2c(c3c(c(co3)F)s2)s1)C)SC\t\n", "E_opt": 2.2247974790807348, "E_homo_TB": -4.843191330160979, "DeltaU": 0.23086139903073244, "KS_gap": 3.1561942421943083, "Name": "A3-SCH3_SCH3_CH3_F_CH3_SCH3-NCH3_NCH3_NCH3_S_O-D4-H_F-O_S_S-p1", "InChI": "InChI=1S/C34H27F2N5O2S6/c1-12-18(24-33(45-7)25-23(40(24)4)17(44-6)10-39(25)3)21-22(38-41(5)37-21)19(20(12)36)32-34(46-8)28-29(49-32)13(2)26(43-28)15-9-16-31(47-15)27-30(48-16)14(35)11-42-27/h9-11H,1-8H3\n", "D_homo": -0.2089562332811168, "E_homo": -5.261103796723212, "E_lumo_TB": -2.148719886028135, "E_gap": 2.6944714441328435, "Energy": -117703.67924871804, "CAN_SMILES": "CSc1c2oc(c(c2sc1c1c(F)c(C)c(c2c1nn(n2)C)c1n(C)c2c(c1SC)n(cc2SC)C)C)c1cc2c(s1)c1c(s2)c(co1)F\t\n", "E_lumo": -2.104909554528904, "V_oc": 1.0431913301609785, "Unit": "Monomer", "fold": 2, "D_lumo": 0.02190516574961565, "dip": 2.9261257763930173}

data:
  {"Val10": [-2.104909554528904, -1.7492295278043997, -0.8015930095058103, -0.20084724024585462, -0.1561661443938436, -0.07167479078818333, 0.06234128538182536, 0.1717038458137573, 0.22443951192898104, 0.2672430221453107], "Occ10": [-6.970631912318059, -6.811581361005633, -6.580828807518999, -6.432472330914148, -6.2768504142407915, -6.1079493411875445, -6.068275140364017, -5.730554628415596, -5.365513884898708, -5.261103796723212], "dipole": [-2.4079024849573996, 1.0252015570683999, 1.30888481143]}


unique_id: c0dafe39fcd7da84bf35bc143ebef268
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12578709941806876, "SMILES": "c1(c(ccc2nn(nc12)C)C)c1oc2c3sccc3[GeH2]c2c1\t\n", "E_opt": 2.3298116600199137, "E_homo_TB": -4.511212420663698, "DeltaU": 0.8219743376380615, "KS_gap": 3.4704041166176762, "Name": "A1-H_CH3-NCH3-D6-S_O-Ge-p1", "InChI": "InChI=1S/C16H13GeN3OS/c1-8-3-4-11-14(19-20(2)18-11)13(8)12-7-10-15(21-12)16-9(17-10)5-6-22-16/h3-7H,17H2,1-2H3\n", "D_homo": -0.3973950814998597, "E_homo": -5.3060025836634175, "E_lumo_TB": -2.684756979322145, "E_gap": 1.8264554413415532, "Energy": -90681.11596808242, "CAN_SMILES": "Cn1nc2c(n1)c(c(cc2)C)c1cc2c(o1)c1c([GeH2]2)ccs1\t\n", "E_lumo": -1.8355984670457413, "V_oc": 0.711212420663698, "Unit": "Monomer", "fold": 3, "D_lumo": 0.4245792561382018, "dip": 0.9252084863125908}

data:
  {"Val10": [-1.8355984670457413, -1.2330023235361285, 0.024326979105784317, 0.25921566326812234, 0.31344795561468625, 0.40629320472982733, 0.6682572179864108, 1.032454408536542, 1.1381434318551844, 1.2505536675218454], "Occ10": [-8.758773722137304, -8.7471544603049, -8.594607430252296, -8.192885738374562, -7.897315663377886, -7.6596514178410615, -7.103886069679385, -6.907964090303942, -6.539984517096423, -5.3060025836634175], "dipole": [0.744046577453, -0.2138444620434, -0.5066319964024]}


unique_id: d01a84b1ef186a34d04e03bef5b694b4
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06861390572207826, "SMILES": "c1(c(c(c(c2c1nccn2)c1c(c(co1)SC)SC)F)F)c1c(c(c(n1C)c1ccc(c2cc(co2)SC)s1)OC)C\t\n", "E_opt": 2.134237986392691, "E_homo_TB": -4.885205710182603, "DeltaU": 0.1983437927316123, "KS_gap": 2.4611610203599192, "Name": "A10-H_H_SCH3_SCH3_F_F_OCH3_CH3-O_NCH3-D1-H_SCH3-O_S-p1", "InChI": "InChI=1S/C30H25F2N3O3S4/c1-14-26(35(2)27(28(14)36-3)18-8-7-17(42-18)16-11-15(39-4)12-37-16)20-22(31)23(32)21(25-24(20)33-9-10-34-25)29-30(41-6)19(40-5)13-38-29/h7-13H,1-6H3\n", "D_homo": -0.14890070432533697, "E_homo": -5.183007118833277, "E_lumo_TB": -2.8207322752859088, "E_gap": 2.0644734348966947, "Energy": -90918.19317422512, "CAN_SMILES": "CSc1coc(c1)c1ccc(s1)c1c(OC)c(c(n1C)c1c(F)c(F)c(c2c1nccn2)c1occ(c1SC)SC)C\t\n", "E_lumo": -2.721846098473358, "V_oc": 1.0852057101826034, "Unit": "Monomer", "fold": 3, "D_lumo": 0.049443088406275315, "dip": 5.246502960342743}

data:
  {"Val10": [-2.721846098473358, -1.608927621462762, -1.3421744042658899, -1.104537370115091, -0.41791246656223213, -0.06968835960840451, 0.045851185451058804, 0.27004579490582054, 0.3949188453716418, 0.5205810260321697], "Occ10": [-7.573636226618038, -7.4097148372072486, -7.037381442235832, -6.78807072348058, -6.455384317946665, -6.440608535335435, -6.319191330894707, -6.251026808903668, -6.166589878070057, -5.183007118833277], "dipole": [-0.28700633308199996, -5.2380154146732, 0.0813338386032]}


unique_id: e85f64aafc526991d471be922e7ba18c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.32501130023962593, "SMILES": "c1(c2c(c(o1)c1ccc[se]1)C(=O)c1coc(c1C2=O)F)c1cc(c(s1)c1cc2c(c3c(c(co3)F)s2)s1)F\t\n", "E_opt": 1.7399286760773975, "E_homo_TB": -5.1468703981929185, "DeltaU": 0.44787220257505966, "KS_gap": 2.6032860895651893, "Name": "A12-H_F_H_F-O_Se_O_S-D4-H_F-O_S_S-p1", "InChI": "InChI=1S/C26H7F3O5S3Se/c27-9-4-11(35-23(9)12-5-13-25(37-12)22-24(36-13)10(28)7-32-22)20-17-16(21(34-20)14-2-1-3-38-14)18(30)8-6-33-26(29)15(8)19(17)31/h1-7H\n", "D_homo": -0.2500726375639344, "E_homo": -5.647015673320787, "E_lumo_TB": -3.4393287137778485, "E_gap": 1.70754168441507, "Energy": -143330.12932114516, "CAN_SMILES": "Fc1cc(sc1c1cc2c(s1)c1c(s2)c(co1)F)c1oc(c2c1C(=O)c1c(C2=O)coc1F)c1ccc[se]1\t\n", "E_lumo": -3.043729583755598, "V_oc": 1.3468703981929184, "Unit": "Monomer", "fold": 0, "D_lumo": 0.19779956501112528, "dip": 3.3887568362949314}

data:
  {"Val10": [-3.043729583755598, -2.833875374735678, -1.8505919407451674, -1.460135762681522, -0.9383574356642801, -0.769265882908862, -0.21377264860742906, -0.17831621261767855, -0.10503595005405757, 0.128111205402721], "Occ10": [-8.04246119643186, -7.733829656143487, -7.687379820199892, -7.577228129573253, -7.325386751917736, -7.288515323854717, -7.042578816966486, -6.803635636286518, -6.400308472633347, -5.647015673320787], "dipole": [-1.4820887883301999, -3.0468694701513996, -0.0605982747352]}


unique_id: 1e3411f801da226b0151db6dadbc030c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07652411299977228, "SMILES": "c1(c(c(c(c2nsnc12)c1c(c2c(o1)c(cs2)F)C)F)C)c1c(c2c(cc(s2)c2c(c3c(c(cs3)C)n2C)OC)n1C)OC\t\n", "E_opt": 1.8322378608718282, "E_homo_TB": -4.869776854306787, "DeltaU": 0.05613708936826978, "KS_gap": 2.1700536126712393, "Name": "A3-F_CH3_F_CH3_H_OCH3-S_O_S_NCH3_S-D5-OCH3_CH3-S_NCH3-p1", "InChI": "InChI=1S/C31H24F2N4O3S4/c1-11-9-41-31-22(11)37(5)23(27(31)38-6)16-8-15-30(43-16)28(39-7)24(36(15)4)17-12(2)19(33)18(21-20(17)34-44-35-21)25-13(3)29-26(40-25)14(32)10-42-29/h8-10H,1-7H3\n", "D_homo": -0.02119766971298187, "E_homo": -4.912172193732751, "E_lumo_TB": -2.811997420372087, "E_gap": 2.0577794339346998, "Energy": -93428.46686601537, "CAN_SMILES": "COc1c(c2c(C)c(F)c(c3c2nsn3)c2oc3c(c2C)scc3F)n(c2c1sc(c2)c1c(OC)c2c(n1C)c(cs2)C)C\t\n", "E_lumo": -2.7421185810615114, "V_oc": 1.069776854306787, "Unit": "Monomer", "fold": 1, "D_lumo": 0.03493941965528791, "dip": 5.275998011946975}

data:
  {"Val10": [-2.7421185810615114, -1.2699825971432435, -1.0174337234510913, -0.3813403637454826, -0.16364927555054462, -0.08860027289533975, 0.04141572952908694, 0.23524243218065483, 0.3449315292448792, 0.3950004795297149], "Occ10": [-7.331863061791534, -7.270501386306586, -7.174472405026593, -6.9977616641843525, -6.69062675012732, -6.307789760150498, -5.9099048737021995, -5.866176176361042, -5.537462633186686, -4.912172193732751], "dipole": [3.7281890605942, 2.9928596552227997, -2.2314910787797997]}


unique_id: 577bf28ef61c30e0ca8c0aa3302e469d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10909593964913156, "SMILES": "c1(c2c(c(o1)c1ccc[se]1)C(=O)c1coc(c1C2=O)F)c1cc(c(s1)c1ccc(c2cc(cn2C)SC)s1)F\t\n", "E_opt": 1.706488603784237, "E_homo_TB": -5.245484461145224, "DeltaU": 0.17687400915838802, "KS_gap": 2.498114082581011, "Name": "A12-H_F_H_F-O_Se_O_S-D1-H_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C28H15F2NO4S3Se/c1-31-10-12(36-2)8-15(31)16-5-6-17(37-16)27-14(29)9-18(38-27)25-22-21(26(35-25)19-4-3-7-39-19)23(32)13-11-34-28(30)20(13)24(22)33/h3-11H,1-2H3\n", "D_homo": -0.10144404709884203, "E_homo": -5.448372555342908, "E_lumo_TB": -3.1011183968809886, "E_gap": 2.144366064264235, "Energy": -142261.72158854664, "CAN_SMILES": "CSc1cn(c(c1)c1ccc(s1)c1sc(cc1F)c1oc(c2c1C(=O)c1c(C2=O)coc1F)c1ccc[se]1)C\t\n", "E_lumo": -2.9502584727618966, "V_oc": 1.4454844611452236, "Unit": "Monomer", "fold": 0, "D_lumo": 0.075429962059546, "dip": 3.894073656192849}

data:
  {"Val10": [-2.9502584727618966, -2.7630169255282255, -1.6802486642326284, -1.3589366180569, -0.707985841581987, -0.2095276723876278, -0.13491405190881278, 0.06005552895577851, 0.16408465772693448, 0.31606024867302557], "Occ10": [-7.612494085860834, -7.464246454800081, -7.372027067563501, -7.268487743740784, -7.014333398273193, -7.000673282488961, -6.874657353810116, -6.2213391867510826, -6.11994956242429, -5.448372555342908], "dipole": [-0.8622197200564, -2.6349652970737996, -2.7344733821008]}


unique_id: c0cfa07dd6d86d3a7f8e7b697b33fc53
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.16740372930898498, "SMILES": "c1(c(ccc2nn(nc12)C)C)c1cc2c(c3c(c(co3)F)s2)s1\t\n", "E_opt": 2.597305026924005, "E_homo_TB": -4.858293649404504, "DeltaU": 0.7770211279258064, "KS_gap": 3.6742446093262116, "Name": "A1-H_CH3-NCH3-D4-H_F-O_S_S-p1", "InChI": "InChI=1S/C16H10FN3OS2/c1-7-3-4-9-13(19-20(2)18-9)12(7)10-5-11-16(22-10)14-15(23-11)8(17)6-21-14/h3-6H,1-2H3\n", "D_homo": -0.40430677355004807, "E_homo": -5.6669071965046, "E_lumo_TB": -2.7380912959299053, "E_gap": 2.120202353474599, "Energy": -47666.08256774582, "CAN_SMILES": "Cn1nc2c(n1)c(c(cc2)C)c1cc2c(s1)c1c(s2)c(co1)F\t\n", "E_lumo": -1.992662587178389, "V_oc": 1.058293649404504, "Unit": "Monomer", "fold": 4, "D_lumo": 0.37271435437575806, "dip": 1.9048495259090652}

data:
  {"Val10": [-1.992662587178389, -1.1851374955192666, -0.11973009850721587, 0.03749728994157806, 0.0725183437549387, 0.39910939881939433, 0.5269757017478961, 0.8672268725965842, 1.0591487782264462, 1.186797390066753], "Occ10": [-9.358975263676772, -8.899347742339184, -8.796298223464905, -8.450495929867246, -7.802810519715258, -7.692767674632718, -7.085028579164499, -6.672721658123287, -6.461316400099977, -5.6669071965046], "dipole": [-1.8752010707059998, 0.3277129036212, -0.06838796370139999]}


unique_id: aad79fbd8834909b4059c31af1cb210a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07272445883395358, "SMILES": "c1(c(c(c(c2nsnc12)c1c(c2c(o1)c(cs2)F)C)F)C)c1c(c2c(cc(s2)c2cc(c(c3cccs3)s2)SC)n1C)OC\t\n", "E_opt": 1.8907749944919487, "E_homo_TB": -4.910675567501411, "DeltaU": 0.2010105085620002, "KS_gap": 2.358301981187811, "Name": "A3-F_CH3_F_CH3_H_OCH3-S_O_S_NCH3_S-D3-H_SCH3-S_S-p1", "InChI": "InChI=1S/C31H21F2N3O2S6/c1-12-20(23-24(35-44-34-23)21(22(12)33)26-13(2)29-27(38-26)14(32)11-41-29)25-28(37-4)30-15(36(25)3)9-17(42-30)18-10-19(39-5)31(43-18)16-7-6-8-40-16/h6-11H,1-5H3\n", "D_homo": -0.14971704590606816, "E_homo": -5.210109659313547, "E_lumo_TB": -2.9543946034376, "E_gap": 1.9562809640638106, "Energy": -111513.52142866509, "CAN_SMILES": "COc1c(c2c(C)c(F)c(c3c2nsn3)c2oc3c(c2C)scc3F)n(c2c1sc(c2)c1cc(c(s1)c1cccs1)SC)C\t\n", "E_lumo": -2.851807678125736, "V_oc": 1.1106755675014106, "Unit": "Monomer", "fold": 1, "D_lumo": 0.05129346265593204, "dip": 2.737506108794652}

data:
  {"Val10": [-2.851807678125736, -2.0318469830534776, -1.2204850859649197, -0.9534869662938282, -0.4534777480960801, -0.2973116037022365, -0.2353240663387279, -0.16397581218283702, 0.009986578670942778, 0.17608487896368044], "Occ10": [-7.370203904699867, -7.30348158616812, -7.214037760306024, -7.165166111006261, -6.7544918731265104, -6.563903325411842, -6.314565395270566, -6.0012807079720245, -5.87482939711679, -5.210109659313547], "dipole": [2.5360738396264, 0.9145217358476, -0.4753095520952]}


unique_id: d8a4732d0c895937b10a8f17fb1f9302
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03139153329406651, "SMILES": "c1(c(c(c(c2c1nc(c(n2)C)F)c1c(c(cs1)F)OC)SC)SC)c1c(c(c(n1C)c1sc2c(c(c3c(c2c2ccc(s2)F)c(c(s3)c2c(c(c(c3c(c(c(c4c3nc(c(n4)F)C)c3c(c(c(n3C)c3sc4c(c(c5c(c4c4ccc(s4)F)c(cs5)SC)c4cc(c(s4)OC)C)c3)F)F)SC)SC)s2)OC)F)SC)c2cc(c(s2)OC)C)c1)F)F\t\n", "Energy": -305759.5039869714, "CAN_SMILES": "COc1c(F)c(sc1c1c(SC)c(SC)c(c2c1nc(C)c(n2)F)c1c(F)c(c(n1C)c1cc2c(s1)c(c1ccc(s1)F)c1c(c2c2cc(c(s2)OC)C)scc1SC)F)c1sc2c(c1SC)c(c1ccc(s1)F)c1c(c2c2cc(c(s2)OC)C)cc(s1)c1c(F)c(c(n1C)c1c(SC)c(SC)c(c2c1nc(F)c(n2)C)c1scc(c1OC)F)F\t\n", "Name": "A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D9-F_H_H_OCH3_CH3_SCH3-S_S_S_S-p2", "E_lumo": -2.8425285954914266, "InChI": "InChI=1S/C84H58F10N6O4S16/c1-27-21-36(117-83(27)103-9)43-31-23-38(115-68(31)45(34-17-19-41(86)113-34)47-40(105-11)26-112-70(43)47)62-53(88)56(91)65(99(62)5)50-59-61(96-30(4)82(94)98-59)52(78(110-16)76(50)108-14)73-67(102-8)57(92)79(120-73)80-74(106-12)48-46(35-18-20-42(87)114-35)69-32(44(71(48)119-80)37-22-28(2)84(104-10)118-37)24-39(116-69)63-54(89)55(90)64(100(63)6)49-58-60(95-29(3)81(93)97-58)51(77(109-15)75(49)107-13)72-66(101-7)33(85)25-111-72/h17-26H,1-16H3\n", "E_homo": -5.340996426090754, "KS_gap": 2.4984678305993278, "Unit": "Dimer", "dip": 6.041466821147916}

data:
  {"Val10": [-2.8425285954914266, -2.7343905474305914, -2.1883124526935895, -1.840169979897835, -1.8271085146061385, -1.7327938506456817, -1.2923231450692492, -1.1078571592100637, -1.0486451832210406, -0.8950913318855361], "Occ10": [-6.19758364675181, -6.178943847325119, -6.110697691176006, -6.093037501646191, -5.991756722863497, -5.94043604882154, -5.7595075431455225, -5.712404633937342, -5.368316657659219, -5.340996426090754], "dipole": [0.1328407962456, 1.3091638951407998, -5.896419639878399]}


unique_id: d21921a096a52ff10637b0e8a320cd74
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06750822869674639, "SMILES": "c1(cc(c(c2c1nc(cn2)SC)c1cc2c(o1)c(co2)OC)SC)c1c(c2c(o1)cc(o2)c1cc(c(c2c(ccn2C)F)s1)SC)SC\t\n", "E_opt": 1.9651137799664866, "E_homo_TB": -4.739706429110311, "DeltaU": 0.3770137533676081, "KS_gap": 2.7068526247739313, "Name": "A11-H_SCH3_OCH3_H_SCH3_H_H_SCH3-O_O_O_O-D3-F_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C34H26FN3O5S5/c1-38-8-7-16(35)29(38)33-24(45-4)12-22(48-33)17-10-20-32(41-17)34(47-6)30(43-20)15-9-23(44-3)26(28-27(15)37-25(46-5)13-36-28)18-11-19-31(42-18)21(39-2)14-40-19/h7-14H,1-6H3\n", "D_homo": -0.258099996441123, "E_homo": -5.255906421992557, "E_lumo_TB": -2.7868813110715958, "E_gap": 1.952825118038715, "Energy": -107294.92463941414, "CAN_SMILES": "CSc1c2oc(cc2oc1c1cc(SC)c(c2c1nc(SC)cn2)c1cc2c(o1)c(co2)OC)c1cc(c(s1)c1c(F)ccn1C)SC\t\n", "E_lumo": -2.5490537972186256, "V_oc": 0.9397064291103108, "Unit": "Monomer", "fold": 1, "D_lumo": 0.11891375692648509, "dip": 4.071247230184815}

data:
  {"Val10": [-2.5490537972186256, -1.8530137541013363, -1.1981717494249384, -1.121217949748028, -0.5351391175552062, -0.172275284920269, -0.013986652416524763, 0.20862969664882366, 0.2828623577232975, 0.3561970430589672], "Occ10": [-7.127696032450707, -6.931583573373092, -6.755580328567485, -6.738763692004426, -6.417097897810381, -6.310783012613179, -6.0731187670763545, -6.033145241006559, -5.617355262554228, -5.255906421992557], "dipole": [2.0412846003618, 3.2363152039916, -1.3908540865332]}


unique_id: 538d9392aa9df2236d96f93688dba848
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.043495459399809255, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)OC)SC)c1cc(c(c(c1)F)OC)F)c1c(c2c(c(cs2)F)n1C)OC)SC)OC)c1c(c2c(s1)c(c(n2C)c1ccc(c2cc(cn2C)SC)s1)SC)OC\t\n", "E_opt": 2.2181143626803532, "E_homo_TB": -5.025861364542557, "DeltaU": 0.13758076773920003, "KS_gap": 2.751696988942088, "Name": "A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D1-H_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C53H48F3N5O5S7/c1-23-16-24(19-33(68-11)44(23)62-5)36-37(25-17-27(54)45(63-6)28(55)18-25)58-39-35(46(64-7)49(69-12)34(38(39)57-36)42-47(65-8)51-40(60(42)3)29(56)22-71-51)50-48(66-9)43-53(73-50)52(70-13)41(61(43)4)32-15-14-31(72-32)30-20-26(67-10)21-59(30)2/h14-22H,1-13H3\n", "D_homo": -0.10492710450995979, "E_homo": -5.2357155735624765, "E_lumo_TB": -2.549325911078869, "E_gap": 2.476535453463688, "Energy": -157451.88195083392, "CAN_SMILES": "CSc1cc(n(c1)C)c1ccc(s1)c1n(C)c2c(c1SC)sc(c2OC)c1c(OC)c(SC)c(c2c1nc(c1cc(F)c(c(c1)F)OC)c(n2)c1cc(C)c(c(c1)SC)OC)c1n(C)c2c(c1OC)scc2F\t\n", "E_lumo": -2.4840185846203884, "V_oc": 1.225861364542557, "Unit": "Monomer", "fold": 4, "D_lumo": 0.03265366322924024, "dip": 9.11471273582767}

data:
  {"Val10": [-2.4840185846203884, -1.749773755524887, -1.3956447778037715, -0.9553373405434852, -0.8829006309466196, -0.5818882787450691, -0.4864851593436376, -0.3741565578350496, -0.27001858351979613, -0.13292762072903397], "Occ10": [-6.525127100327119, -6.219597658045523, -6.09888794964143, -6.051131967168666, -6.022886548475372, -5.9709400125548555, -5.915782533083464, -5.706091592379689, -5.483067072523975, -5.2357155735624765], "dipole": [-1.9404970003984, -1.0243223671269999, -8.846650402062199]}


unique_id: 4eaae008d2794427535021f9aaaa508b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07493434307906165, "SMILES": "c1(c2c(c(o1)c1ccc[se]1)C(=O)c1coc(c1C2=O)F)c1cc(c(s1)c1cc2c(c3c(c(co3)SC)o2)n1C)F\t\n", "E_opt": 1.8199981794459745, "E_homo_TB": -4.783870508627859, "DeltaU": 0.39834748001071185, "KS_gap": 2.4236637304183417, "Name": "A12-H_F_H_F-O_Se_O_S-D4-H_SCH3-O_O_NCH3-p1", "InChI": "InChI=1S/C28H13F2NO6S2Se/c1-31-12(7-13-20(31)26-24(36-13)15(38-2)9-34-26)27-11(29)6-14(39-27)23-19-18(25(37-23)16-4-3-5-40-16)21(32)10-8-35-28(30)17(10)22(19)33/h3-9H,1-2H3\n", "D_homo": -0.27404586865140246, "E_homo": -5.331962245930664, "E_lumo_TB": -3.1569017382309412, "E_gap": 1.626968770396918, "Energy": -135486.52505615685, "CAN_SMILES": "CSc1coc2c1oc1c2n(c(c1)c1sc(cc1F)c1oc(c2c1C(=O)c1c(C2=O)coc1F)c1ccc[se]1)C\t\n", "E_lumo": -2.9082985155123224, "V_oc": 0.9838705086278592, "Unit": "Monomer", "fold": 3, "D_lumo": 0.1243016113593094, "dip": 3.619181168859152}

data:
  {"Val10": [-2.9082985155123224, -2.7115874059421716, -1.5452257667797185, -1.1634228094718215, -0.6520936546879366, -0.2216639505544956, -0.15045175332872648, 0.07820552343403145, 0.2406574979995039, 0.5546224699486532], "Occ10": [-7.679406884094752, -7.617419346731244, -7.465715869645397, -7.272515028872389, -7.193357106927505, -6.996401094883135, -6.8119078976379255, -6.438540469997582, -6.131405555940549, -5.331962245930664], "dipole": [-0.6445560304733999, -3.5611638140453996, 0.033647379373399997]}


unique_id: ff1054f62f1ac27688eb48f9ba178e5d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04709282611356761, "SMILES": "c1(c2c(c(s1)c1cc(c[se]1)SC)C(=O)c1c(oc(c1C2=O)C)SC)c1cc(c(o1)c1[se]c2c3sc(cc3[SiH2]c2c1)c1c(cc(c2c3c(c(s2)c2cc(c(o2)c2[se]c4c5sccc5[SiH2]c4c2)C)C(=O)c2c(C3=O)c(oc2C)SC)[se]1)SC)C\t\n", "Energy": -443081.3909507107, "CAN_SMILES": "CSc1c[se]c(c1)c1sc(c2c1C(=O)c1c(C2=O)c(oc1SC)C)c1cc(c(o1)c1cc2c([se]1)c1c([SiH2]2)cc(s1)c1[se]c(cc1SC)c1sc(c2c1C(=O)c1c(C2=O)c(oc1SC)C)c1cc(c(o1)c1[se]c2c(c1)[SiH2]c1c2scc1)C)C\t\n", "Name": "A12-SCH3_CH3_SCH3_CH3-S_Se_O_O-D6-S_Se-Si-p2", "E_lumo": -2.914040117963464, "InChI": "InChI=1S/C60H38O8S8Se4Si2/c1-19-12-25(68-48(19)28-16-34-57(78-28)54-32(81-34)9-10-73-54)51-39-41(47(64)43-37(45(39)62)22(4)66-60(43)72-8)53(76-51)31-14-26(70-6)56(80-31)27-15-33-55(74-27)58-35(82-33)17-29(79-58)49-20(2)11-24(67-49)50-38-40(52(75-50)30-13-23(69-5)18-77-30)46(63)42-36(44(38)61)21(3)65-59(42)71-7/h9-18H,81-82H2,1-8H3\n", "E_homo": -5.058787141632041, "KS_gap": 2.144747023668577, "Unit": "Dimer", "dip": 3.365299943187408}

data:
  {"Val10": [-2.914040117963464, -2.7367307266286867, -2.59207499852315, -2.5666595639763914, -2.037071569170156, -1.9319267735720014, -1.4365707023844199, -1.280975997097088, -0.9419765500055209, -0.9035268615530899], "Occ10": [-6.972536709339765, -6.708722321833525, -6.420744223537646, -6.34637550553305, -6.256196972248297, -6.2044409160299505, -5.934313486966057, -5.678335978634834, -5.3450781339944085, -5.058787141632041], "dipole": [2.7988497080904, -1.7323099566017999, -0.7005613701865999]}


unique_id: 1c52c0dff97c74e08536978b154b3550
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.023759948455629554, "SMILES": "c1(c(c(c(c2nsnc12)c1c(c2c(o1)c(co2)F)OC)C)SC)c1c(c2c(o1)c(c(n2C)c1c(cc(c2c(cc(n2C)c2c(c3c(c(c(c4c(c(c(c5c4nsn5)c4c(c5c(o4)c(c(n5C)c4c(cc(c5c(ccn5C)SC)o4)OC)C)C)SC)C)o3)OC)o2)F)SC)o1)OC)C)C\t\n", "Energy": -180526.74611405414, "CAN_SMILES": "CSc1cc(n(c1c1cc(c(o1)c1n(C)c2c(c1C)oc(c2C)c1c(SC)c(C)c(c2c1nsn2)c1oc2c(c1OC)occ2F)OC)C)c1oc2c(c1F)oc(c2OC)c1c(C)c(SC)c(c2c1nsn2)c1oc2c(c1C)n(c(c2C)c1oc(cc1OC)c1n(C)ccc1SC)C\t\n", "Name": "A3-F_OCH3_CH3_SCH3_CH3_CH3-S_O_O_O_NCH3-D2-OCH3_SCH3-NCH3_O-p2", "E_lumo": -2.797031158058685, "InChI": "InChI=1S/C70H60F2N8O12S6/c1-25-39(62-65(83-13)67-58(90-62)31(71)24-85-67)44-46(75-97-73-44)41(69(25)95-17)54-28(4)49-57(89-54)30(6)51(80(49)10)61-36(82-12)23-34(87-61)53-38(94-16)21-32(78(53)8)59-43(72)64-68(91-59)66(84-14)63(92-64)40-26(2)70(96-18)42(47-45(40)74-98-76-47)55-27(3)48-56(88-55)29(5)50(79(48)9)60-35(81-11)22-33(86-60)52-37(93-15)19-20-77(52)7/h19-24H,1-18H3\n", "E_homo": -4.929397001086175, "KS_gap": 2.1323658430274905, "Unit": "Dimer", "dip": 7.737597815219327}

data:
  {"Val10": [-2.797031158058685, -2.762309429491592, -1.4760272121197524, -1.1416537006523277, -0.9537046573820233, -0.8480428454494052, -0.7085300693024742, -0.5950858009668872, -0.3763606801030233, -0.3143731427395148], "Occ10": [-6.280115780563716, -6.190454263613426, -6.127568750511113, -6.0643839121625325, -6.035757534064898, -5.862203314001484, -5.576075589955262, -5.422712218321929, -5.13299259132049, -4.929397001086175], "dipole": [-6.096443866395999, 2.2801009543314, -4.1838895506486]}


unique_id: d7bec64685a85b62d237abf5c0a3b677
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05011064719720302, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)F)C)F)c1cc(c(c(c1)OC)C)OC)c1c(c2c(s1)c(cs2)C)OC)OC)OC)c1cc2c(s1)c(c(n2C)c1oc2c(c(c3c(c2OC)c(co3)C)F)c1F)F\t\n", "E_opt": 2.068732016807189, "E_homo_TB": -5.145564251663747, "DeltaU": 0.10571623470466784, "KS_gap": 2.736159287522176, "Name": "A8-F_CH3_F_OCH3_CH3_OCH3_CH3_OCH3_OCH3_OCH3_F_H-S_S_S_NCH3-D8-OCH3_F_F_CH3-O_O-p1", "InChI": "InChI=1S/C53H40F5N3O8S3/c1-19-17-68-43-31(19)44(64-8)47-33(35(43)56)36(57)48(69-47)42-37(58)51-27(61(42)5)16-30(71-51)32-40-41(34(46(66-10)45(32)65-9)52-49(67-11)53-50(72-52)20(2)18-70-53)60-38(23-12-25(54)21(3)26(55)13-23)39(59-40)24-14-28(62-6)22(4)29(15-24)63-7/h12-18H,1-11H3\n", "D_homo": -0.04715733198022942, "E_homo": -5.239878915624206, "E_lumo_TB": -2.6208374335509066, "E_gap": 2.5247268181128404, "Energy": -122575.75148139695, "CAN_SMILES": "COc1cc(cc(c1C)OC)c1nc2c(c3sc4c(c3)n(c(c4F)c3oc4c(c3F)c(F)c3c(c4OC)c(C)co3)C)c(OC)c(c(c2nc1c1cc(F)c(c(c1)F)C)c1sc2c(c1OC)scc2C)OC\t\n", "E_lumo": -2.5037196281020297, "V_oc": 1.345564251663747, "Unit": "Monomer", "fold": 1, "D_lumo": 0.05855890272443842, "dip": 6.480388187594863}

data:
  {"Val10": [-2.5037196281020297, -1.717691531402158, -1.55676339445405, -1.1810557876156114, -0.9220850268217083, -0.6115486895116294, -0.40577618839536433, -0.21562302285708604, -0.07455919770676624, -0.010013790056967146], "Occ10": [-6.996183403794939, -6.811662995163705, -6.665619486370927, -6.405124887959659, -6.32014372940556, -6.166127284507642, -6.070506474018015, -5.950068879474165, -5.842447847747794, -5.239878915624206], "dipole": [-3.791273417092, -5.2292715542586, -0.5257337259416]}


unique_id: 7b3323edbd2d2847b2ce43cc344c403d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.026576063087750228, "SMILES": "c1(c2c(c(o1)c1cc(co1)F)C(=O)c1c(C2=O)cc(cc1)OC)c1cc(c(s1)c1sc2c(c(c3c(c2c2cc(cc(c2)F)SC)c(c(s3)c2c(cc(c3c4c(c(o3)c3cc(c(s3)c3sc5c(c(c6c(c5c5cc(cc(c5)F)SC)c(cs6)C)c5cc(cc(c5)C)OC)c3)OC)C(=O)c3c(C4=O)ccc(c3)OC)o2)F)C)c2cc(cc(c2)C)OC)c1)OC\t\n", "Energy": -226816.53259812476, "CAN_SMILES": "COc1cc(C)cc(c1)c1c2sc(c(c2c(c2c1cc(s2)c1sc(cc1OC)c1oc(c2c1C(=O)c1c(C2=O)ccc(c1)OC)c1occ(c1)F)c1cc(F)cc(c1)SC)C)c1oc(cc1F)c1oc(c2c1C(=O)c1c(C2=O)cc(cc1)OC)c1sc(c(c1)OC)c1sc2c(c1)c(c1cc(C)cc(c1)OC)c1c(c2c2cc(F)cc(c2)SC)c(C)cs1\t\n", "Name": "A13-F_H_OCH3_OCH3-O_O_S-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p2", "E_lumo": -2.9460951307001686, "InChI": "InChI=1S/C96H62F4O14S8/c1-39-17-43(23-52(19-39)107-7)73-60-32-69(120-91(60)75(71-41(3)38-117-95(71)73)45-21-47(97)27-54(25-45)115-11)93-66(110-10)36-68(119-93)89-80-78(82(102)57-16-14-51(106-6)31-59(57)84(80)104)87(114-89)64-34-62(100)85(112-64)90-42(4)72-76(46-22-48(98)28-55(26-46)116-12)92-61(74(96(72)122-90)44-18-40(2)20-53(24-44)108-8)33-70(121-92)94-65(109-9)35-67(118-94)88-79-77(86(113-88)63-29-49(99)37-111-63)81(101)56-15-13-50(105-5)30-58(56)83(79)103/h13-38H,1-12H3\n", "E_homo": -5.109318685479291, "KS_gap": 2.1632235547791225, "Unit": "Dimer", "dip": 14.359281139054039}

data:
  {"Val10": [-2.9460951307001686, -2.9060943932443486, -2.615231888029887, -2.454521442169974, -1.6489827816906306, -1.520463405497544, -1.1642391510525525, -1.0206174556159422, -0.8961525759404864, -0.8611043107411014], "Occ10": [-6.416744149792064, -6.294075221594217, -6.21135260808014, -6.101772356560013, -6.0765746131014495, -6.04661487708862, -5.7681879752872955, -5.723561302207333, -5.30415220941376, -5.109318685479291], "dipole": [5.7124160383988, 13.156370867662998, -0.6834935457965999]}


unique_id: 4af2d9b30453143e4edc6fee82070393
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0447842729134945, "SMILES": "c1(c(c(c(c2nn(nc12)C)c1c(c2c(ccs2)n1C)SC)SC)OC)c1c(c2c(c(c(o2)c2c(c3c(c4c(c(c3n2C)c2cc(c(SC)n2C)SC)c(co4)C)c2cc(c(s2)C)C)F)C)n1C)F\t\n", "E_opt": 2.3395560573553666, "Energy": -139655.72022171156, "CAN_SMILES": "CSc1c(SC)cc(n1C)c1c2c(C)coc2c(c2c1n(C)c(c2F)c1oc2c(c1C)n(c(c2F)c1c(OC)c(SC)c(c2c1nn(n2)C)c1c(SC)c2c(n1C)ccs2)C)c1cc(c(s1)C)C\t\n", "Name": "A3-H_SCH3_SCH3_OCH3_CH3_F-NCH3_NCH3_S_NCH3_O-D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "E_lumo": -2.068174183396008, "InChI": "InChI=1S/C50H47F2N7O3S6/c1-20-17-26(68-23(20)4)30-31-34(51)42(58(8)39(31)29(28-21(2)19-61-44(28)30)25-18-27(63-11)50(66-14)56(25)6)43-22(3)38-46(62-43)35(52)40(57(38)7)32-36-37(54-59(9)53-36)33(48(64-12)45(32)60-10)41-49(65-13)47-24(55(41)5)15-16-67-47/h15-19H,1-14H3\n", "E_homo": -4.98270410630791, "fold": 4, "KS_gap": 2.914529922911902, "Unit": "Monomer", "dip": 6.403091554829093}

data:
  {"Val10": [-2.068174183396008, -1.5395385871006255, -0.5882013203027223, -0.5029752592744041, -0.27815478794108195, -0.14019306079754004, -0.07812388927595836, 0.037442867169529326, 0.3046314665427913, 0.4147287343973811], "Occ10": [-6.32082401405617, -6.193692418550326, -6.1572019498916495, -6.12343261983541, -6.076547401715425, -5.95545673390699, -5.537598690116807, -5.461488443406652, -5.328370342975447, -4.98270410630791], "dipole": [0.5898327474426, 6.1769719715172, 1.5800936847728]}


unique_id: 545ac079a0ea1b8a4f5bbc27205014b4
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03512787671017707, "SMILES": "c1(cc(c(c2c1nc(cn2)SC)c1cc2c(o1)c(co2)OC)SC)c1c(c2c(o1)cc(o2)c1oc2c(c(c3c(c2OC)c(c(o3)c2c(c3c(cc(c4c(cc(c5c4ncc(n5)SC)c4c(c5c(o4)cc(o5)c4oc5c(c(c6c(c5OC)c(co6)C)F)c4F)SC)SC)o3)o2)OC)C)F)c1F)SC\t\n", "Energy": -190036.89959343232, "CAN_SMILES": "CSc1cnc2c(n1)c(cc(c2c1cc2c(o1)c(c(o2)c1oc2c(c1C)c(OC)c1c(c2F)c(F)c(o1)c1oc2c(c1)oc(c2SC)c1cc(SC)c(c2c1nc(SC)cn2)c1cc2c(o1)c(co2)OC)OC)SC)c1oc2c(c1SC)oc(c2)c1oc2c(c1F)c(F)c1c(c2OC)c(C)co1\t\n", "Name": "A11-H_SCH3_OCH3_H_SCH3_H_H_SCH3-O_O_O_O-D8-OCH3_F_F_CH3-O_O-p2", "E_lumo": -2.7550712008091103, "InChI": "InChI=1S/C72H46F4N4O16S6/c1-23-21-86-63-40(23)65(82-4)67-44(48(63)75)46(73)58(95-67)30-17-33-61(91-30)72(102-12)56(89-33)26-14-37(98-8)43(53-51(26)80-39(100-10)20-78-53)28-16-32-60(88-28)69(84-6)70(93-32)54-24(2)41-64(94-54)49(76)45-47(74)59(96-68(45)66(41)83-5)31-18-34-62(92-31)71(101-11)55(90-34)25-13-36(97-7)42(52-50(25)79-38(99-9)19-77-52)27-15-29-57(87-27)35(81-3)22-85-29/h13-22H,1-12H3\n", "E_homo": -4.931138529791734, "KS_gap": 2.1760673289826236, "Unit": "Dimer", "dip": 6.787647436022835}

data:
  {"Val10": [-2.7550712008091103, -2.5145769711257526, -1.9854515698819315, -1.9340220502958774, -1.4165431222704856, -1.3189358806010802, -1.1710419975586441, -1.0889724573091526, -0.8468999672363817, -0.42672895563412716], "Occ10": [-6.491058445024611, -6.39198178850989, -6.207570225422753, -6.1281129782316, -6.025852589552029, -5.985743006552111, -5.7400786135241235, -5.477134990370663, -5.358765461164666, -4.931138529791734], "dipole": [6.2480696906292, -2.2235465974822, -1.4455529688024]}


unique_id: e44ea0cc62f20827e68251d0e82fe8d0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.025415008114633236, "SMILES": "c1(c(c(c(c2c1nc(c(n2)OC)C)c1c(c(co1)F)SC)F)OC)c1c(c(c(s1)c1sc2c(c(c3c(c2c2cc(cc(c2)F)SC)c(c(s3)c2c(c(c(c3c(c(c(c4c3nc(c(n4)C)OC)c3c(c(c(s3)c3sc4c(c(c5c(c4c4cc(cc(c4)F)SC)c(cs5)C)c4cc(cc(c4)C)OC)c3)F)SC)OC)F)o2)SC)F)C)c2cc(cc(c2)C)OC)c1)F)SC\t\n", "Energy": -272763.3042848861, "CAN_SMILES": "COc1cc(C)cc(c1)c1c2sc(c(c2c(c2c1cc(s2)c1sc(c(c1F)SC)c1c(OC)c(F)c(c2c1nc(C)c(n2)OC)c1occ(c1SC)F)c1cc(F)cc(c1)SC)C)c1oc(c(c1F)SC)c1c(F)c(OC)c(c2c1nc(OC)c(n2)C)c1sc(c(c1SC)F)c1cc2c(s1)c(c1cc(F)cc(c1)SC)c1c(c2c2cc(C)cc(c2)OC)scc1C\t\n", "Name": "A10-OCH3_CH3_F_SCH3_F_OCH3_F_SCH3-O_S-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p2", "E_lumo": -2.3191720080847715, "InChI": "InChI=1S/C94H70F8N4O8S12/c1-35-19-41(25-47(21-35)107-7)58-51-31-54(122-81(51)60(56-37(3)34-121-86(56)58)43-23-45(95)29-49(27-43)115-13)84-69(101)92(120-18)89(125-84)65-74-72(106-94(112-12)40(6)104-74)63(67(99)76(65)110-10)78-90(118-16)68(100)79(114-78)80-38(4)57-61(44-24-46(96)30-50(28-44)116-14)82-52(59(87(57)124-80)42-20-36(2)22-48(26-42)108-8)32-55(123-82)85-70(102)91(119-17)88(126-85)64-73-71(105-93(111-11)39(5)103-73)62(66(98)75(64)109-9)77-83(117-15)53(97)33-113-77/h19-34H,1-18H3\n", "E_homo": -5.2695665377767895, "KS_gap": 2.950394529692018, "Unit": "Dimer", "dip": 5.8336398734316415}

data:
  {"Val10": [-2.3191720080847715, -2.2409664846507398, -1.830700417561355, -1.708085912135556, -1.2206211428950415, -1.0372436124768305, -0.9300307515408236, -0.8755263453340161, -0.8532402201800593, -0.7950622768599621], "Occ10": [-6.240604848056335, -6.18661745818399, -6.173882529524587, -6.0776630685424236, -6.0658805383938725, -6.035131672186338, -5.8950202455468705, -5.838910367564625, -5.3654866735126845, -5.2695665377767895], "dipole": [-1.0606784852125999, 0.9794887636076, -5.6521603910244]}


unique_id: 2bf4552247bf248512a504203fde4b9d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.054394955768512755, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)F)C)F)c1cc(c(c(c1)OC)C)OC)c1c(c2c(s1)c(cs2)C)OC)OC)OC)c1cc2c(s1)c(c(n2C)c1c(c2c(c(co2)OC)n1C)OC)F\t\n", "E_opt": 2.0073240819765488, "E_homo_TB": -4.690154495159939, "DeltaU": 0.1374174994230537, "KS_gap": 2.539284909635878, "Name": "A8-F_CH3_F_OCH3_CH3_OCH3_CH3_OCH3_OCH3_OCH3_F_H-S_S_S_NCH3-D5-OCH3_OCH3-O_NCH3-p1", "InChI": "InChI=1S/C50H43F3N4O8S3/c1-20-19-66-50-46(64-12)49(68-47(20)50)33-38-37(54-36(24-15-28(58-6)22(3)29(16-24)59-7)35(55-38)23-13-25(51)21(2)26(52)14-23)32(42(61-9)43(33)62-10)31-17-27-48(67-31)34(53)40(56(27)4)41-44(63-11)45-39(57(41)5)30(60-8)18-65-45/h13-19H,1-12H3\n", "D_homo": -0.09428745257443172, "E_homo": -4.878729400308803, "E_lumo_TB": -2.425704584370169, "E_gap": 2.2644499107897706, "Energy": -115566.87906271424, "CAN_SMILES": "COc1cc(cc(c1C)OC)c1nc2c(c3cc4c(s3)c(c(n4C)c3n(C)c4c(c3OC)occ4OC)F)c(OC)c(c(c2nc1c1cc(F)c(c(c1)F)C)c1sc2c(c1OC)scc2C)OC\t\n", "E_lumo": -2.339444490672925, "V_oc": 0.8901544951599394, "Unit": "Monomer", "fold": 1, "D_lumo": 0.04313004684862198, "dip": 1.6408539453204978}

data:
  {"Val10": [-2.339444490672925, -1.5394569529425524, -1.1893552603530433, -0.9196632134655397, -0.5190571884148052, -0.3722789721993683, -0.25556933754085714, -0.03708911915121255, 0.0773347590812517, 0.2277865124099782], "Occ10": [-6.789376870009749, -6.682327277389889, -6.332443275888575, -6.184603815618187, -6.151759672686776, -6.019920507398717, -5.8724347951466465, -5.78734479104845, -5.6665806598723085, -4.878729400308803], "dipole": [-0.7966985916684, 0.48624541426019996, -1.3495326676366]}


