# systems

unique_id: 9cfbca6302964fcd5c2944ccac6bbc53
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04094950577796459, "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(co3)OC)c2cc(c(c(c2)F)C)F)c1SC)OC\t\n", "E_opt": 1.8505810562055558, "E_homo_TB": -4.9483089143731105, "DeltaU": 0.3077335645495691, "KS_gap": 2.5531627165083055, "Name": "A13-H_OCH3_OCH3_F-Se_Se_Se-D10-CH3_CH3_CH3_SCH3_F_CH3_F_OCH3-O_O-p1", "InChI": "InChI=1S/C50H35F3O7SSe3/c1-20-12-24(13-21(2)22(20)3)36-38-33(58-7)19-59-44(38)37(25-14-28(51)23(4)29(52)15-25)41-45(36)60-46(47(41)61-8)48-32(57-6)18-35(63-48)50-40-39(49(64-50)34-10-9-11-62-34)42(54)26-16-30(53)31(56-5)17-27(26)43(40)55/h9-19H,1-8H3\n", "D_homo": -0.24430382372676895, "E_homo": -5.436916561826648, "E_lumo_TB": -3.0106133269639432, "E_gap": 1.9376955874091673, "Energy": -281808.7754912336, "CAN_SMILES": "COc1cc([se]c1c1oc2c(c1SC)c(c1cc(F)c(c(c1)F)C)c1c(c2c2cc(C)c(c(c2)C)C)c(OC)co1)c1[se]c(c2c1C(=O)c1cc(OC)c(cc1C2=O)F)c1ccc[se]1\t\n", "E_lumo": -2.883753845318343, "V_oc": 1.1483089143731104, "Unit": "Monomer", "fold": 3, "D_lumo": 0.06342974082280017, "dip": 2.8018962187364345}

data:
  {"Val10": [-2.883753845318343, -2.73874436919449, -1.7966589736448717, -1.4204071390859458, -1.2466080165483122, -0.9297858490666043, -0.5495611521481208, -0.4845803623219319, -0.36648294697617806, -0.23097024457482918], "Occ10": [-6.953243836648489, -6.829921835186057, -6.760260686963676, -6.752260539472513, -6.611060657392071, -6.518433099365125, -6.2988644255345045, -6.068030237889798, -5.869550388228063, -5.436916561826648], "dipole": [-1.696452783256, -0.7842854667282, 2.0874785463404]}


unique_id: 9e927bf6068e0ce1db4c06cbb53d5c5d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.031442278459461646, "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(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F)F\t\n", "E_opt": 1.7699754884524737, "E_homo_TB": -5.101481806304272, "DeltaU": 0.12734928659403977, "KS_gap": 2.324287748657353, "Name": "A13-F_OCH3_SCH3_F-Se_Se_O-D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "InChI": "InChI=1S/C47H35F3N2O5S4Se2/c1-18-10-29(61-20(18)3)34-35-38(50)40(52(5)39(35)33(32-19(2)16-56-44(32)34)25-15-30(59-8)47(60-9)51(25)4)43-24(49)14-27(57-43)45-36-37(46(63-45)31-11-21(48)17-62-31)41(53)22-12-26(55-6)28(58-7)13-23(22)42(36)54/h10-17H,1-9H3\n", "D_homo": -0.06375627745509327, "E_homo": -5.2289943612144585, "E_lumo_TB": -3.0318926308349985, "E_gap": 2.0695891754692735, "Energy": -244739.6667715195, "CAN_SMILES": "CSc1cc2C(=O)c3c([se]c(c3C(=O)c2cc1OC)c1[se]cc(c1)F)c1oc(c(c1)F)c1c(F)c2c(n1C)c(c1cc(c(n1C)SC)SC)c1c(c2c2cc(c(s2)C)C)occ1C\t\n", "E_lumo": -2.9047066125571055, "V_oc": 1.301481806304272, "Unit": "Monomer", "fold": 0, "D_lumo": 0.0635930091389465, "dip": 0.6407143729776326}

data:
  {"Val10": [-2.9047066125571055, -2.8029632402119966, -1.667758638047444, -1.301575016317534, -0.8907919328936861, -0.6530732645848139, -0.3554623356363093, -0.30052254725311184, -0.13551270240134888, 0.07246392098288996], "Occ10": [-6.750899970171294, -6.616013129648505, -6.554188860601143, -6.501099446467602, -6.358430149541845, -6.235298627781583, -6.106371080798131, -5.78753527075062, -5.486903877953411, -5.2289943612144585], "dipole": [0.4605925885806, -0.0451670805946, 0.44309063397379994]}


unique_id: f132913e916096948c0e78abce05ca2f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.023511048424247463, "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(c2c2ccc(s2)F)c(c(s3)c2c(c(c(c3c(c(c(c4c3nc(c(n4)c3cc(cc(c3)OC)SC)c3cc(c(c(c3)C)F)C)c3ccc(o3)c3sc4c(c(c5c(c4c4ccc(s4)F)c(cs5)SC)c4cc(c(s4)OC)C)c3)SC)SC)n2C)SC)OC)SC)c2cc(c(s2)OC)C)c1\t\n", "Energy": -353130.90176406887, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3cc4c(s3)c(c3ccc(s3)F)c3c(c4c4cc(c(s4)OC)C)scc3SC)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1c(SC)c(c(n1C)c1sc2c(c1SC)c(c1ccc(s1)F)c1c(c2c2cc(c(s2)OC)C)cc(s1)c1ccc(o1)c1c(SC)c(SC)c(c2c1nc(c1cc(OC)cc(c1)SC)c(n2)c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D9-F_H_H_OCH3_CH3_SCH3-S_S_S_S-p2", "E_lumo": -2.607449431626918, "InChI": "InChI=1S/C116H96F4N6O8S18/c1-49-33-55(34-50(2)89(49)119)91-93(57-39-59(127-9)43-61(41-57)135-15)121-95-81(108(139-19)111(142-22)87(97(95)123-91)99-105(138-18)69(129-11)47-125(99)7)67-27-26-66(134-67)73-46-64-80(75-38-54(6)116(132-14)151-75)107-86(84(104(64)149-73)71-30-32-78(118)147-71)110(141-21)114(152-107)101-102(130-12)113(144-24)100(126(101)8)88-98-96(122-94(58-40-60(128-10)44-62(42-58)136-16)92(124-98)56-35-51(3)90(120)52(4)36-56)82(109(140-20)112(88)143-23)68-28-25-65(133-68)72-45-63-79(74-37-53(5)115(131-13)150-74)106-85(76(137-17)48-145-106)83(103(63)148-72)70-29-31-77(117)146-70/h25-48H,1-24H3\n", "E_homo": -5.145727519979895, "KS_gap": 2.5382780883529765, "Unit": "Dimer", "dip": 6.348393584270786}

data:
  {"Val10": [-2.607449431626918, -2.528999005718667, -1.9482536051866213, -1.885830685646723, -1.7344809565791925, -1.7215283368315937, -1.090632351856639, -1.0174609348371155, -0.8503558132614764, -0.7616466948220392], "Occ10": [-5.927864388478282, -5.926014014228625, -5.872516429304719, -5.8539854754221246, -5.823563145846883, -5.654526015863514, -5.536401389131735, -5.4907678947688705, -5.378874675436673, -5.145727519979895], "dipole": [4.6676773507014, -1.8214746604563998, -3.898348279961]}


unique_id: 88ea01409c43484b30c9ddbd93ed1c04
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08344050981199326, "SMILES": "c1(c(ccc2c1ncc(n2)C)F)c1c(c2c(c3c(cc2n1C)c(cs3)F)SC)SC\t\n", "E_opt": 2.583800016036548, "E_homo_TB": -5.269403269460644, "DeltaU": 0.15417971321406432, "KS_gap": 2.900135099705012, "Name": "A9-CH3_H_H_F---D8-H_SCH3_SCH3_F-NCH3_S-p1", "InChI": "InChI=1S/C22H17F2N3S3/c1-10-8-25-18-14(26-10)6-5-12(23)16(18)19-21(28-3)17-15(27(19)2)7-11-13(24)9-30-20(11)22(17)29-4/h5-9H,1-4H3\n", "D_homo": -0.07096729475154984, "E_homo": -5.411337858963743, "E_lumo_TB": -2.6776275961837603, "E_gap": 2.5917756732768833, "Energy": -65512.62771553562, "CAN_SMILES": "CSc1c(c2c(F)ccc3c2ncc(n3)C)n(c2c1c(SC)c1c(c2)c(cs1)F)C\t\n", "E_lumo": -2.5112027592587314, "V_oc": 1.4694032694606436, "Unit": "Monomer", "fold": 1, "D_lumo": 0.08321241846251448, "dip": 4.33262597258989}

data:
  {"Val10": [-2.5112027592587314, -1.4162982197962661, -1.2586626605571067, -0.5945143618603755, -0.30879480860451947, 0.3400062683744687, 0.4550560084854934, 0.6982441653852635, 0.89686007197712, 1.0139778774259964], "Occ10": [-8.348534866433944, -7.902104867318175, -7.58686096022588, -7.2833995832821365, -7.2250583716458925, -6.804996205587735, -6.404090855290733, -6.255162939579371, -5.801086540990755, -5.411337858963743], "dipole": [-3.092522024232, -1.848280167947, -2.406619157402]}


unique_id: e63a5cc6bacbeba571ef39ddb71a9c20
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0637980571187173, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1ccc(c(c1)C)F)c1ccc(c(c1)C)OC)OC)F)c1ccc(c2cc(cn2C)SC)s1\t\n", "E_opt": 2.5709888955025235, "E_homo_TB": -5.40048051594002, "DeltaU": 0.13355348260759436, "KS_gap": 3.273883486749696, "Name": "A6-CH3_F_H_CH3_OCH3_H_OCH3_F---D1-H_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C34H29F2N3O2S2/c1-18-13-20(7-9-23(18)35)32-33(21-8-10-26(40-4)19(2)14-21)38-34-24(37-32)16-27(41-5)31(36)30(34)29-12-11-28(43-29)25-15-22(42-6)17-39(25)3/h7-17H,1-6H3\n", "D_homo": -0.043075624076573504, "E_homo": -5.486631764093167, "E_lumo_TB": -2.393703994405513, "E_gap": 3.0067765215345075, "Energy": -71415.45509821258, "CAN_SMILES": "CSc1cc(n(c1)C)c1ccc(s1)c1c(F)c(OC)cc2c1nc(c1ccc(c(c1)C)OC)c(n2)c1ccc(c(c1)C)F\t\n", "E_lumo": -2.2127482773434712, "V_oc": 1.6004805159400204, "Unit": "Monomer", "fold": 1, "D_lumo": 0.09047785853102086, "dip": 2.2652795951027245}

data:
  {"Val10": [-2.2127482773434712, -1.4116178614000752, -1.158279857513216, -0.6902984406661483, -0.2770391211140829, -0.1331725232032533, 0.03877622508472332, 0.16090092556208352, 0.3625372960026448, 0.5579150476576016], "Occ10": [-7.087314335590547, -7.033272522946152, -6.952645186155952, -6.841867633650753, -6.705320898580479, -6.66589160023117, -6.478513996067377, -5.979239485292288, -5.882122048571321, -5.486631764093167], "dipole": [-1.9818626456754, 0.7426013406773999, -0.807623270151]}


unique_id: 4895798414798a5a9dd0a01e79596f01
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.029987308172628718, "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)c1sc2c(c(c3c(c2c2cc(c(cc2)OC)C)ccn3C)c2cc(c(c(c2)F)OC)F)c1SC)F\t\n", "E_opt": 2.0777852449391503, "Energy": -159495.64764069617, "CAN_SMILES": "COc1cc(cc(c1C)OC)c1nc2c(c3sc4c(c3)n(c(c4F)c3sc4c(c3SC)c(c3cc(F)c(c(c3)F)OC)c3c(c4c4ccc(c(c4)C)OC)ccn3C)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-D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p1", "E_lumo": -2.340777848588119, "InChI": "InChI=1S/C68H55F5N4O7S5/c1-28-19-32(15-16-42(28)78-7)46-36-17-18-76(5)56(36)47(33-20-39(71)58(81-10)40(72)21-33)49-64(46)89-67(66(49)85-14)57-51(73)63-41(77(57)6)26-45(87-63)48-54-55(50(60(83-12)59(48)82-11)65-61(84-13)68-62(88-65)29(2)27-86-68)75-52(34-22-37(69)30(3)38(70)23-34)53(74-54)35-24-43(79-8)31(4)44(25-35)80-9/h15-27H,1-14H3\n", "E_homo": -5.108774457758804, "fold": 1, "KS_gap": 2.7679966091706847, "Unit": "Monomer", "dip": 3.4652271614420576}

data:
  {"Val10": [-2.340777848588119, -1.554913020204393, -1.4261759529231115, -1.1243744705268546, -0.8561518384846665, -0.7510342542725359, -0.6769648615142083, -0.5236014898808745, -0.41070144926577484, -0.35067313169602066], "Occ10": [-6.324987356117898, -6.207379745720582, -6.189284174014378, -6.169528707760688, -6.066996205220872, -6.016491872759646, -5.829386382456097, -5.761602819869398, -5.349894549320722, -5.108774457758804], "dipole": [1.3549143064423999, -2.5525044482942, -1.91225718564]}


unique_id: 3bb717a7cce772e1ccff8c10629e3422
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12894569838142989, "SMILES": "c1(c(ccc2c1ncc(n2)C)F)c1ccc(c2cc(co2)SC)s1\t\n", "E_opt": 2.264305690441688, "E_homo_TB": -5.067467573773814, "DeltaU": 0.37576202961048777, "KS_gap": 3.1236766358951895, "Name": "A9-CH3_H_H_F---D1-H_SCH3-O_S-p1", "InChI": "InChI=1S/C18H13FN2OS2/c1-10-8-20-18-13(21-10)4-3-12(19)17(18)16-6-5-15(24-16)14-7-11(23-2)9-22-14/h3-9H,1-2H3\n", "D_homo": -0.24672563708293804, "E_homo": -5.56091884793969, "E_lumo_TB": -2.6953149970996, "E_gap": 2.372152576674214, "Energy": -48300.962868352704, "CAN_SMILES": "CSc1coc(c1)c1ccc(s1)c1c(F)ccc2c1ncc(n2)C\t\n", "E_lumo": -2.4372422120445005, "V_oc": 1.267467573773814, "Unit": "Monomer", "fold": 3, "D_lumo": 0.12903639252754973, "dip": 3.560206489196958}

data:
  {"Val10": [-2.4372422120445005, -1.5267764470551972, -1.1157756725431545, -0.356550791077284, 0.05880380519865762, 0.7254555514096307, 0.869594263180704, 0.9666572771296219, 1.064618266817344, 1.2244307369384528], "Occ10": [-9.271218543748187, -8.693520818450871, -8.191470746301295, -7.820389075086999, -7.351237568640883, -7.173547217901766, -6.97318978260435, -6.935175476328309, -6.380280892519412, -5.56091884793969], "dipole": [-1.6978845487777998, -3.0444413401976, -0.7236264442636]}


unique_id: ae3664f96e06715d842a08c7c1a7d963
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08864118459102968, "SMILES": "c1(c(ccc2c1nc(c(n2)OC)SC)OC)c1ccc(c2cc(co2)SC)s1\t\n", "E_opt": 2.456192221281526, "E_homo_TB": -4.68294347786348, "DeltaU": 0.6698082669897998, "KS_gap": 3.4076274490594614, "Name": "A9-OCH3_SCH3_H_OCH3---D1-H_SCH3-O_S-p1", "InChI": "InChI=1S/C20H18N2O3S3/c1-23-13-6-5-12-18(22-20(27-4)19(21-12)24-2)17(13)16-8-7-15(28-16)14-9-11(26-3)10-25-14/h5-10H,1-4H3\n", "D_homo": -0.34182943123810183, "E_homo": -5.366602340339684, "E_lumo_TB": -2.6149325627836184, "E_gap": 2.068010915079862, "Energy": -62670.515005262496, "CAN_SMILES": "COc1ccc2c(c1c1ccc(s1)c1occ(c1)SC)nc(c(n2)OC)SC\t\n", "E_lumo": -1.9589748912802223, "V_oc": 0.8829434778634802, "Unit": "Monomer", "fold": 0, "D_lumo": 0.3279788357516982, "dip": 2.03197614261989}

data:
  {"Val10": [-1.9589748912802223, -1.269492792194805, -0.5056963978768408, -0.18155436755457824, 0.13589366180569, 0.5582143729038697, 0.8114163198606068, 0.9328607356873578, 1.0473662480778954, 1.157898898108875], "Occ10": [-8.189919697297908, -7.940500132998557, -7.714591206224259, -7.425252538627162, -7.16796888376677, -6.768233623068816, -6.435220680902609, -6.287462854790295, -6.02473692272503, -5.366602340339684], "dipole": [-1.9928224002527999, 0.3473583126298, -0.19216692710779998]}


unique_id: 18787dedef003d2723bb2c9b25816fbf
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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data:
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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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data:
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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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data:
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data:
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data:
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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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data:
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data:
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data:
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data:
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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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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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data:
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data:
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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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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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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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calculator: gaussian
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data:
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username: murme
calculator: gaussian
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data:
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unique_id: d5b8e01c2c5c4eac2858d3fe3c86ec96
username: murme
calculator: gaussian
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data:
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username: murme
calculator: gaussian
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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calculator: gaussian
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data:
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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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data:
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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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calculator: gaussian
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data:
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username: murme
calculator: gaussian
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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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data:
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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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data:
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data:
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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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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
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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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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03218258011153398, "SMILES": "c1(c(c(c(c2c1nc(c(n2)C)F)c1c(c(cs1)F)OC)SC)SC)c1c(c(c(n1C)c1cc2c(c3c(c(c(o3)c3c(c(c(c4c(c(c(c5c4nc(c(n5)F)C)c4c(c(c(n4C)c4cc5c(c6c(c(co6)F)o5)s4)F)F)SC)SC)s3)OC)F)F)o2)s1)F)F\t\n", "Energy": -195803.53722177, "CAN_SMILES": "COc1c(F)c(sc1c1c(SC)c(SC)c(c2c1nc(C)c(n2)F)c1n(C)c(c(c1F)F)c1cc2c(s1)c1c(o2)c(co1)F)c1oc2c(c1F)oc1c2sc(c1)c1n(C)c(c(c1F)F)c1c(SC)c(SC)c(c2c1nc(F)c(n2)C)c1scc(c1OC)F\t\n", "Name": "A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D4-H_F-O_O_S-p2", "E_lumo": -2.913087719452611, "InChI": "InChI=1S/C58H34F10N6O6S8/c1-15-57(67)71-33-23(52(81-7)54(83-9)25(35(33)69-15)50-42(75-5)18(60)14-85-50)39-30(64)28(62)38(74(39)4)22-12-20-49(87-22)47-43(79-20)31(65)45(80-47)56-32(66)44(76-6)51(88-56)26-36-34(72-58(68)16(2)70-36)24(53(82-8)55(26)84-10)40-29(63)27(61)37(73(40)3)21-11-19-48(86-21)46-41(78-19)17(59)13-77-46/h11-14H,1-10H3\n", "E_homo": -5.3137034059083135, "KS_gap": 2.4006156864557027, "Unit": "Dimer", "dip": 6.894352374802852}

data:
  {"Val10": [-2.913087719452611, -2.7857656442445964, -2.025207404863532, -1.9202803003535722, -1.7909445825797545, -1.6145331669837815, -1.239995649744391, -1.0449444347217265, -0.9676368870264992, -0.703251060413747], "Occ10": [-6.832915087648737, -6.819962467901138, -6.702436491661896, -6.63579580728822, -6.5018613652762856, -6.328606470459139, -6.220060251607938, -6.086071386823953, -5.50521714074781, -5.3137034059083135], "dipole": [-5.1408459901408, 0.0292000863972, 4.593794132147999]}


unique_id: 6db68dd0c505fe22814381f7ae887d4b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03339099078064049, "SMILES": "c1(c(c(c(c2c1nc(c(n2)C)F)c1c(c(cs1)F)OC)SC)SC)c1c(c(c(n1C)c1cc2c(c3c(c(c(o3)c3c(c(c(c4c(c(c(c5c4nc(c(n5)F)C)c4c(c(c(n4C)c4cc5c(c6c(c(co6)F)s5)s4)F)F)SC)SC)s3)OC)F)F)s2)s1)F)F\t\n", "Energy": -213381.83769085264, "CAN_SMILES": "COc1c(F)c(sc1c1c(SC)c(SC)c(c2c1nc(C)c(n2)F)c1n(C)c(c(c1F)F)c1cc2c(s1)c1c(s2)c(co1)F)c1oc2c(c1F)sc1c2sc(c1)c1n(C)c(c(c1F)F)c1c(SC)c(SC)c(c2c1nc(F)c(n2)C)c1scc(c1OC)F\t\n", "Name": "A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D4-H_F-O_S_S-p2", "E_lumo": -2.8863661383766823, "InChI": "InChI=1S/C58H34F10N6O4S10/c1-15-57(67)71-33-23(51(79-7)53(81-9)25(35(33)69-15)49-41(75-5)18(60)14-83-49)39-30(64)28(62)38(74(39)4)20-12-22-48(85-20)45-56(87-22)32(66)43(78-45)55-31(65)42(76-6)50(88-55)26-36-34(72-58(68)16(2)70-36)24(52(80-8)54(26)82-10)40-29(63)27(61)37(73(40)3)19-11-21-47(84-19)44-46(86-21)17(59)13-77-44/h11-14H,1-10H3\n", "E_homo": -5.376452862080504, "KS_gap": 2.490086723703822, "Unit": "Dimer", "dip": 6.886606434829207}

data:
  {"Val10": [-2.8863661383766823, -2.7853030506821823, -2.0436023018160046, -1.899926183607345, -1.794999079097385, -1.664139523706203, -1.2428256338909252, -1.0426314669096555, -0.9669293909898657, -0.6848289520752504], "Occ10": [-6.71149788320801, -6.695198262979415, -6.639768669647778, -6.555386161586215, -6.4830582975334465, -6.336198447159937, -6.217529592707671, -6.077799125472546, -5.516781979808166, -5.376452862080504], "dipole": [-4.998902438945399, 1.1525892914456, 4.594329169681]}


unique_id: 55a39c4f76c309a53231889131086485
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06141480869265586, "SMILES": "c1(c(ccc2nn(nc12)C)C)c1sc2c(c(c3c(c2OC)c(c(n3C)c2cc(c(c3c2nn(n3)C)c2sc3c(c(c4c(c3OC)c(cn4C)C)OC)c2C)C)C)OC)c1C\t\n", "Energy": -90250.31405300523, "CAN_SMILES": "COc1c2c(C)c(sc2c(c2c1n(C)c(c2C)c1cc(C)c(c2c1nn(n2)C)c1sc2c(c1C)c(OC)c1c(c2OC)c(C)cn1C)OC)c1c(C)ccc2c1nn(n2)C\t\n", "Name": "A1-H_CH3-NCH3-D8-OCH3_CH3_OCH3_CH3-S_NCH3-p2", "E_lumo": -1.759488220335586, "InChI": "InChI=1S/C46H46N8O4S2/c1-19-15-16-26-34(49-53(9)47-26)27(19)43-24(6)32-40(56-12)38-30(42(58-14)46(32)59-43)22(4)36(52(38)8)25-17-20(2)28(35-33(25)48-54(10)50-35)44-23(5)31-39(55-11)37-29(21(3)18-51(37)7)41(57-13)45(31)60-44/h15-18H,1-14H3\n", "E_homo": -4.797068030849677, "KS_gap": 3.037579810514091, "Unit": "Dimer", "dip": 7.023887707120224}

data:
  {"Val10": [-1.759488220335586, -1.468816194823295, -0.8470088127804791, -0.670053169464019, 0.08729412636617011, 0.15453346123238157, 0.2602769073230727, 0.313203053140467, 0.3655033370793008, 0.49600914445216615], "Occ10": [-6.96652299302838, -6.790220422976505, -6.565862545205596, -6.383410201912214, -6.302810076508038, -6.131160653466329, -5.906966044011568, -5.644757128280765, -4.973343389515528, -4.797068030849677], "dipole": [4.575592943216599, 2.280350299614, 4.816528859175599]}


