# systems

unique_id: f3eafa2c7efc1792c0053423b13b4663
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06461310960318666, "SMILES": "c1(c(c(c(c2nn(nc12)C)c1c(c2c(ccs2)n1C)SC)SC)OC)c1c(c2c(c(c(o2)c2c(c3c(c(cs3)C)n2C)OC)C)n1C)F\t\n", "E_opt": 2.3159964393271366, "E_homo_TB": -4.738563550897289, "DeltaU": 0.09377043623996828, "KS_gap": 2.913523101629, "Name": "A3-H_SCH3_SCH3_OCH3_CH3_F-NCH3_NCH3_S_NCH3_O-D5-OCH3_CH3-S_NCH3-p1", "InChI": "InChI=1S/C34H33FN6O3S4/c1-14-13-48-33-22(14)39(4)26(30(33)43-8)27-15(2)23-29(44-27)19(35)24(40(23)5)17-20-21(37-41(6)36-20)18(32(45-9)28(17)42-7)25-34(46-10)31-16(38(25)3)11-12-47-31/h11-13H,1-10H3\n", "D_homo": -0.05322547106366127, "E_homo": -4.845014493024611, "E_lumo_TB": -2.0125813217482253, "E_gap": 2.7259822291490634, "Energy": -96949.8618138593, "CAN_SMILES": "COc1c(SC)c(c2c(c1c1c(F)c3c(n1C)c(c(o3)c1c(OC)c3c(n1C)c(cs3)C)C)nn(n2)C)c1c(SC)c2c(n1C)ccs2\t\n", "E_lumo": -1.9314913913956113, "V_oc": 0.9385635508972887, "Unit": "Monomer", "fold": 3, "D_lumo": 0.04054496517630701, "dip": 6.753593674097932}

data:
  {"Val10": [-1.9314913913956113, -0.7891574060926744, -0.5419691754473224, -0.08743018329629196, 0.03284414293141126, 0.30259061259096376, 0.39298683696391173, 0.5416698502010544, 0.5576157224113335, 0.6898630584897584], "Occ10": [-6.961869846018214, -6.712287013402717, -6.200277573968223, -6.168957268654176, -5.998858894615856, -5.967756280390005, -5.847672433864472, -5.652784487157954, -5.420399250509858, -4.845014493024611], "dipole": [-0.4465471543592, 1.506801676339, 6.5681939573928]}


unique_id: 5442d48a3cc7319dc8f1e879a0edd63c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10788317377022498, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1ccc(c2c(cco2)OC)s1\t\n", "E_opt": 1.6552359581983183, "E_homo_TB": -4.712576677244017, "DeltaU": 0.3725510860596115, "KS_gap": 2.47792323415093, "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D3-OCH3_H-O_S-p1", "InChI": "InChI=1S/C29H17FO5S5/c1-12-10-18(37-11-12)27-20-19(23(31)21-22(24(20)32)29(36-3)40-28(21)30)26(35-27)17-7-5-15(39-17)14-4-6-16(38-14)25-13(33-2)8-9-34-25/h4-11H,1-3H3\n", "D_homo": -0.20849363971870183, "E_homo": -5.12956395668142, "E_lumo_TB": -2.97975561521231, "E_gap": 1.7328210620317068, "Energy": -97492.50295815767, "CAN_SMILES": "COc1ccoc1c1ccc(s1)c1ccc(s1)c1oc(c2c1C(=O)c1c(C2=O)c(sc1F)SC)c1scc(c1)C\t\n", "E_lumo": -2.6516407225304905, "V_oc": 0.9125766772440167, "Unit": "Monomer", "fold": 3, "D_lumo": 0.16405744634090969, "dip": 7.605471443100928}

data:
  {"Val10": [-2.6516407225304905, -2.5284819893842045, -1.718671141299035, -1.316105896454546, -0.5551122748970918, -0.31758408629039014, 0.09151189119994704, 0.29445440816967794, 0.31456362244168534, 0.38248324195850597], "Occ10": [-7.492437450721325, -7.306257147542605, -7.237684454761199, -7.1593156630110215, -7.103151362256727, -6.951719999031124, -6.795526643251256, -6.352280376300338, -5.899210798994623, -5.12956395668142], "dipole": [3.9907595559813998, -6.386453272377, 1.0631315242772]}


unique_id: 513b2cf305b2e693a3fa4b680ab6883a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04282581074300422, "SMILES": "c1(c(c(cc2nonc12)OC)OC)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(c(s3)c1c(c(c(c2c1non2)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(cs3)SC)c1cc(c(s1)C)F)C)OC)OC)SC)c1cc(c(s1)C)F)C\t\n", "Energy": -200143.5231197056, "CAN_SMILES": "CSc1ccc(s1)c1c2c(SC)c(sc2c(c2c1n(C)c(c2C)c1c(OC)c(OC)cc2c1non2)c1sc(c(c1)F)C)c1c(OC)c(OC)c(c2c1non2)c1n(C)c2c(c1C)c(c1sc(c(c1)F)C)c1c(c2c2ccc(s2)SC)c(SC)cs1\t\n", "Name": "A1-OCH3_OCH3-O-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p2", "E_lumo": -2.6181162949484698, "InChI": "InChI=1S/C62H50F2N6O6S10/c1-23-38-42(33-19-27(63)25(3)82-33)59-44(35(77-11)22-81-59)40(31-15-17-36(78-12)84-31)54(38)70(6)53(23)47-50-51(68-76-67-50)48(58(74-10)57(47)73-9)62-61(80-14)45-41(32-16-18-37(79-13)85-32)55-39(43(60(45)86-62)34-20-28(64)26(4)83-34)24(2)52(69(55)5)46-49-29(65-75-66-49)21-30(71-7)56(46)72-8/h15-22H,1-14H3\n", "E_homo": -5.498332660083645, "KS_gap": 2.8802163651351753, "Unit": "Dimer", "dip": 7.523032294770892}

data:
  {"Val10": [-2.6181162949484698, -2.579503338179893, -1.6361662188731536, -1.569062940937064, -1.1627697362072367, -0.9341940936025518, -0.8620839206379787, -0.857594041943958, -0.5997389479770541, -0.4754917593897932], "Occ10": [-6.494595925207778, -6.478894955471719, -6.429751192311712, -6.2972045309870195, -6.2777756013656205, -6.217611226865745, -6.038859632071676, -5.7487590456658975, -5.537190519326442, -5.498332660083645], "dipole": [-1.9657045121788, -6.8042090530958, -2.5366828419679996]}


unique_id: e855e1b3baf88ce210f9fe28c57c3911
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05775542130531958, "SMILES": "c1(c(c(c(c2nsnc12)c1c(c2c(o1)c(co2)F)OC)C)SC)c1c(c2c(o1)c(c(n2C)c1c(cc(c2c(ccn2C)SC)o1)OC)C)C\t\n", "E_opt": 1.8620288862875896, "E_homo_TB": -4.717746840588648, "DeltaU": 0.20384049270853488, "KS_gap": 2.3362063357360254, "Name": "A3-F_OCH3_CH3_SCH3_CH3_CH3-S_O_O_O_NCH3-D2-OCH3_SCH3-NCH3_O-p1", "InChI": "InChI=1S/C35H31FN4O6S3/c1-14-21(32-33(42-7)34-30(46-32)17(36)13-43-34)23-24(38-49-37-23)22(35(14)48-9)28-15(2)25-29(45-28)16(3)26(40(25)5)31-19(41-6)12-18(44-31)27-20(47-8)10-11-39(27)4/h10-13H,1-9H3\n", "D_homo": -0.21165016049752783, "E_homo": -5.141047161583703, "E_lumo_TB": -2.789221490269692, "E_gap": 1.9285253503189557, "Energy": -90279.62193482358, "CAN_SMILES": "CSc1c(c2oc3c(c2C)n(c(c3C)c2oc(cc2OC)c2c(SC)ccn2C)C)c2nsnc2c(c1C)c1oc2c(c1OC)occ2F\t\n", "E_lumo": -2.804840825847678, "V_oc": 0.9177468405886475, "Unit": "Monomer", "fold": 0, "D_lumo": -0.007809667788992947, "dip": 5.809557179288404}

data:
  {"Val10": [-2.804840825847678, -1.1149049081903748, -0.8631723760789533, -0.6764478451797453, -0.3241148189362382, -0.12356690393665165, 0.009523985108528536, 0.3953542275480317, 0.5814801079547036, 0.648338483416574], "Occ10": [-7.206200881131005, -7.014714357677534, -6.708205305499061, -6.562052951162185, -6.369750086127982, -6.096819884303579, -6.0496081295513005, -5.891101805959361, -5.502740904619593, -5.141047161583703], "dipole": [-2.477418221359, -0.1269899511282, -5.2533063044346]}


unique_id: 8111a62453b8cd140d3b7c1ff1c19559
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04311894726370528, "SMILES": "c1(cc(cc2c1nc(c(n2)SC)SC)F)c1oc2c(c(c3c(c2c2cc(c(o2)C)SC)cc(s3)c2c(cc(c3c2nc(c(n3)SC)SC)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": -192189.4790254452, "CAN_SMILES": "CSc1nc2c(c(F)cc(c2nc1SC)c1oc2c(c1OC)c(c1cc(c(n1C)F)OC)c1c(c2c2cc(c(o2)C)SC)ccs1)c1cc2c(s1)c(c1cc(c(n1C)F)OC)c1c(c2c2cc(c(o2)C)SC)oc(c1OC)c1cc(F)cc2c1nc(SC)c(n2)SC\t\n", "Name": "A9-SCH3_SCH3_F_H---D9-CH3_SCH3_OCH3_F_OCH3_H-O_O_NCH3_S-p2", "E_lumo": -2.555775009566645, "InChI": "InChI=1S/C66H52F4N6O8S8/c1-25-40(85-9)23-36(81-25)43-28-15-16-91-59(28)46(34-21-38(77-5)61(69)75(34)3)48-55(43)84-54(57(48)79-7)31-19-32(68)45(52-51(31)73-65(89-13)66(74-52)90-14)42-20-29-44(37-24-41(86-10)26(2)82-37)56-49(47(60(29)92-42)35-22-39(78-6)62(70)76(35)4)58(80-8)53(83-56)30-17-27(67)18-33-50(30)72-64(88-12)63(71-33)87-11/h15-24H,1-14H3\n", "E_homo": -5.238327866620817, "KS_gap": 2.682552857054172, "Unit": "Dimer", "dip": 3.648109183398901}

data:
  {"Val10": [-2.555775009566645, -2.281293758738852, -1.7524948941273237, -1.729637329866855, -1.1152042334366428, -1.0375429377230987, -0.9521263969926098, -0.7490478230927571, -0.6666245348249487, -0.3975583498160054], "Occ10": [-6.430948493296784, -6.392689284546523, -6.348389148098854, -6.303898531949013, -6.191569930440425, -6.061227391383706, -5.834583757186751, -5.676893775175543, -5.296696289643084, -5.238327866620817], "dipole": [-0.5937328025049999, -3.4661134431531995, 0.9706902556539999]}


unique_id: 4bb4aee287321b4384ee0ee82102ff25
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03903006662730012, "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)c1oc2c3[se]c(cc3[SiH2]c2c1)c1c(c2c(c(c(c3c(c(c(c4c3nc(c(n4)OC)OC)c3c(c4c(s3)c(c(n4C)c3oc4c5[se]ccc5[SiH2]c4c3)SC)F)SC)C)n2C)SC)o1)C)SC)F\t\n", "Energy": -344683.9571867494, "CAN_SMILES": "COc1nc2c(nc1OC)c(c1sc3c(c1F)n(c(c3SC)c1oc3c(c1)[SiH2]c1c3[se]cc1)C)c(c(c2c1c(SC)c2c(n1C)c(c(o2)c1[se]c2c(c1)[SiH2]c1c2oc(c1)c1c(SC)c2c(n1C)c(c(s2)c1c(SC)c(C)c(c2c1nc(OC)c(n2)OC)c1c(SC)c2c(n1C)c(co2)C)F)C)C)SC\t\n", "Name": "A11-OCH3_OCH3_CH3_SCH3_CH3_SCH3_SCH3_F-NCH3_O_S_NCH3-D6-O_Se-Si-p2", "E_lumo": -1.9946218069721435, "InChI": "InChI=1S/C74H64F2N8O8S8Se2Si2/c1-25-24-89-57-46(25)81(5)50(63(57)95-15)36-26(2)59(93-13)38(44-42(36)77-71(85-9)73(79-44)87-11)61-41(76)53-68(100-61)66(98-18)49(84(53)8)30-22-34-56(91-30)70-35(104-34)23-31(102-70)54-28(4)47-58(92-54)64(96-16)51(82(47)6)37-27(3)60(94-14)39(45-43(37)78-72(86-10)74(80-45)88-12)62-40(75)52-67(99-62)65(97-17)48(83(52)7)29-21-33-55(90-29)69-32(103-33)19-20-101-69/h19-24H,103-104H2,1-18H3\n", "E_homo": -4.745067072157111, "KS_gap": 2.7504452651849673, "Unit": "Dimer", "dip": 3.2016136559587927}

data:
  {"Val10": [-1.9946218069721435, -1.8951097682810323, -1.822917961158386, -1.764086944573704, -0.9279898975889962, -0.8674989864568277, -0.809946905015291, -0.7812116813735591, -0.5711125698794197, -0.4089054977881666], "Occ10": [-6.121092440637314, -6.044601234522817, -5.98062726597953, -5.92130644444641, -5.807644485022628, -5.790719002915471, -5.4275014222622175, -5.255334982886046, -5.188286127722005, -4.745067072157111], "dipole": [0.21187003375059998, -1.3034797885609999, -2.9165701657311995]}


unique_id: 633d81403de203dfd70341695145fc84
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05659899398083646, "SMILES": "c1(c(c(c(c2nn(nc12)C)c1c(c2c(ccs2)n1C)SC)SC)OC)c1c(c2c(c(c(o2)c2c(cc(c3cccn3C)o2)C)C)n1C)F\t\n", "E_opt": 2.2734405527298804, "E_homo_TB": -4.310446814575917, "DeltaU": 0.29464488787184884, "KS_gap": 2.7904732140268123, "Name": "A3-H_SCH3_SCH3_OCH3_CH3_F-NCH3_NCH3_S_NCH3_O-D2-CH3_H-NCH3_O-p1", "InChI": "InChI=1S/C35H33FN6O3S3/c1-16-15-20(18-11-10-13-39(18)3)44-29(16)30-17(2)26-32(45-30)23(36)27(41(26)5)21-24-25(38-42(6)37-24)22(34(46-8)31(21)43-7)28-35(47-9)33-19(40(28)4)12-14-48-33/h10-15H,1-9H3\n", "D_homo": -0.23039880546831792, "E_homo": -4.771244425512553, "E_lumo_TB": -2.109263376292802, "E_gap": 2.2011834382831146, "Energy": -87151.63022889933, "CAN_SMILES": "COc1c(SC)c(c2c(c1c1c(F)c3c(n1C)c(c(o3)c1oc(cc1C)c1cccn1C)C)nn(n2)C)c1c(SC)c2c(n1C)ccs2\t\n", "E_lumo": -1.9807712114857403, "V_oc": 0.5104468145759167, "Unit": "Monomer", "fold": 3, "D_lumo": 0.06424608240353091, "dip": 8.712796960793224}

data:
  {"Val10": [-1.9807712114857403, -1.0387946614802195, -0.567575089696252, -0.16471051960549493, -0.009986578670942778, 0.20299693974177963, 0.351217359416508, 0.5413977363408107, 0.635821245845365, 0.707468825247524], "Occ10": [-7.0848925222343775, -6.661129607676907, -6.610325949969413, -6.2480607678270115, -6.2152438362816245, -6.017253791568328, -5.887618748548243, -5.7550720872235495, -5.414140631724253, -4.771244425512553], "dipole": [-0.27539233308419997, 4.179691602955, 7.6398408391191985]}


unique_id: 9d0685cfdf641aceb87e405abc6a5be6
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.058919101308521446, "SMILES": "c1(c(c(c(c2nsnc12)c1c(c2c(o1)c(co2)F)OC)C)SC)c1c(c2c(o1)c(c(n2C)c1c(cc(c2cccn2C)o1)C)C)C\t\n", "E_opt": 1.8255356964946259, "E_homo_TB": -4.787816159601392, "DeltaU": 0.12179816384506736, "KS_gap": 2.206707349646061, "Name": "A3-F_OCH3_CH3_SCH3_CH3_CH3-S_O_O_O_NCH3-D2-CH3_H-NCH3_O-p1", "InChI": "InChI=1S/C34H29FN4O5S2/c1-14-12-20(19-10-9-11-38(19)5)42-27(14)25-17(4)29-26(39(25)6)16(3)28(43-29)22-24-23(36-46-37-24)21(15(2)34(22)45-8)31-32(40-7)33-30(44-31)18(35)13-41-33/h9-13H,1-8H3\n", "D_homo": -0.08375664618300238, "E_homo": -4.955329451967397, "E_lumo_TB": -2.8247051376454655, "E_gap": 1.9631110219559265, "Energy": -76326.74930296956, "CAN_SMILES": "CSc1c(c2oc3c(c2C)n(c(c3C)c2oc(cc2C)c2cccn2C)C)c2nsnc2c(c1C)c1oc2c(c1OC)occ2F\t\n", "E_lumo": -2.7486221023213355, "V_oc": 0.9878161596013919, "Unit": "Monomer", "fold": 2, "D_lumo": 0.03804151766206498, "dip": 3.3248701483981415}

data:
  {"Val10": [-2.7486221023213355, -1.067720364824122, -0.7560683606870439, -0.5487720219534142, -0.24784130390993683, -0.07020537594286748, 0.12495468462389438, 0.5387310205104227, 0.6381070022714118, 0.7525308805038761], "Occ10": [-7.297032487680344, -7.170934924843427, -7.121491836437151, -6.828996648061228, -6.630924969189859, -6.304225068581306, -6.018042921763035, -5.857740646693488, -5.532619006474348, -4.955329451967397], "dipole": [-0.19895618484839997, -0.0611358540142, -3.3183490394431994]}


unique_id: adabbaf7bea2af5a0e793a8f41d5f10b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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data:
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calculator: gaussian
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calculator: gaussian
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calculator: gaussian
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data:
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data:
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calculator: gaussian
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data:
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calculator: gaussian
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data:
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unique_id: f6a92b0b49d4b3436c7a3bab039b763e
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calculator: gaussian
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calculator: gaussian
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username: murme
calculator: gaussian
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data:
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username: murme
calculator: gaussian
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username: murme
calculator: gaussian
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calculator: gaussian
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data:
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data:
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data:
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username: murme
calculator: gaussian
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data:
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calculator: gaussian
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calculator: gaussian
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calculator: gaussian
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data:
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username: murme
calculator: gaussian
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