# systems

unique_id: 825fef5b31b3a7c3bf3eddbac74e0b58
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.029522920834929238, "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(c2c(cc(n2C)c2cc(c(c3c(c(c(c4c3nc(c(n4)c3cc(c(c(c3)C)F)SC)c3cc(c(c(c3)SC)OC)OC)c3c(c(c(n3C)c3c(cc(c4c(ccn4C)SC)s3)C)SC)C)OC)C)o2)OC)SC)s1)C)SC)C\t\n", "Energy": -251554.54426404112, "CAN_SMILES": "COc1cc(oc1c1c(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)c1sc(cc1C)c1c(SC)ccn1C)SC)c1cc(c(n1C)c1sc(c(c1)C)c1c(SC)c(c(n1C)c1c(OC)c(C)c(c2c1nc(c1cc(C)c(c(c1)SC)F)c(n2)c1cc(OC)c(c(c1)SC)OC)c1occc1OC)C)SC\t\n", "Name": "A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D2-CH3_SCH3-NCH3_S-p2", "E_lumo": -2.2985185660922767, "InChI": "InChI=1S/C100H100F2N8O10S10/c1-45-33-53(39-64(122-22)75(45)101)77-79(55-37-60(112-14)93(117-19)69(41-55)125-25)103-81-71(95-58(111-13)30-32-119-95)49(5)91(115-17)73(83(81)105-77)85-51(7)100(128-28)90(110(85)12)98-48(4)36-68(130-98)88-66(124-24)43-57(108(88)10)59-44-62(114-16)96(120-59)72-50(6)92(116-18)74(86-52(8)99(127-27)89(109(86)11)97-47(3)35-67(129-97)87-63(121-21)29-31-107(87)9)84-82(72)104-80(56-38-61(113-15)94(118-20)70(42-56)126-26)78(106-84)54-34-46(2)76(102)65(40-54)123-23/h29-44H,1-28H3\n", "E_homo": -5.154652854595887, "KS_gap": 2.8561342885036103, "Unit": "Dimer", "dip": 0.6247158268963042}

data:
  {"Val10": [-2.2985185660922767, -2.288531987421334, -1.554613694958125, -1.5305316183265598, -1.183613657901902, -0.9192550426751742, -0.8964791125727789, -0.7870349179827738, -0.7164485826355652, -0.699768003002628], "Occ10": [-6.026560085588662, -5.986804250607062, -5.952517904216359, -5.941415658718418, -5.887727594092341, -5.747833858541068, -5.742446004108244, -5.668948050456428, -5.559286164778228, -5.154652854595887], "dipole": [-0.21892515812279997, 0.5032634204286, -0.2984419025106]}


unique_id: ffb76e01462a59f3defd355e27a3a828
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10846957592290442, "SMILES": "c1(c(c(cc2nonc12)OC)OC)c1cc(c(c2cccs2)s1)SC\t\n", "E_opt": 2.0896711783570936, "E_homo_TB": -5.006976662641646, "DeltaU": 0.6541889314118121, "KS_gap": 3.0761655558966434, "Name": "A1-OCH3_OCH3-O-D3-H_SCH3-S_S-p1", "InChI": "InChI=1S/C17H14N2O3S3/c1-20-10-7-9-15(19-22-18-9)14(16(10)21-2)12-8-13(23-3)17(25-12)11-5-4-6-24-11/h4-8H,1-3H3\n", "D_homo": -0.33031901494979365, "E_homo": -5.667614692541234, "E_lumo_TB": -3.239188969568627, "E_gap": 1.7677876930730192, "Energy": -59490.26439031186, "CAN_SMILES": "COc1c(OC)cc2c(c1c1cc(c(s1)c1cccs1)SC)non2\t\n", "E_lumo": -2.59144913664459, "V_oc": 1.2069766626416463, "Unit": "Monomer", "fold": 0, "D_lumo": 0.32386991646201846, "dip": 4.419502800769662}

data:
  {"Val10": [-2.59144913664459, -1.6020159294125729, -0.5760922535218789, -0.18713270168957355, 0.09681811147469865, 0.2543448251697606, 0.6525018254783022, 0.7534288562426803, 0.891744331404539, 1.0267128060854005], "Occ10": [-9.031894403663877, -8.624213418246807, -8.22551219021778, -7.93179248947076, -7.2281604696526705, -7.189547512884093, -7.144186132381473, -6.814765093170483, -6.344470708511345, -5.667614692541234], "dipole": [1.8168479202126, 3.8797310072094, 1.0857052788524]}


unique_id: e04f231aedc457612ced37a54f8dd7c4
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.031521035463233066, "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)c1oc2c3sc(cc3[nH]c2c1)c1c(c2c(c(c(c3c(c(c(c4c3nc(c(n4)c3cc(c(c(c3)F)OC)F)c3cc(c(c(c3)C)OC)SC)c3c(c4c(s3)c(c(n4C)c3oc4c5sccc5[nH]c4c3)SC)OC)OC)SC)n2C)OC)s1)F)SC)OC\t\n", "Energy": -292947.3553243434, "CAN_SMILES": "CSc1cc(cc(c1OC)C)c1nc2c(nc1c1cc(F)c(c(c1)F)OC)c(c1sc3c(c1OC)n(c(c3SC)c1oc3c(c1)[nH]c1c3scc1)C)c(c(c2c1c(OC)c2c(n1C)c(c(s2)c1sc2c(c1)[nH]c1c2oc(c1)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)SC)OC\t\n", "Name": "A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D7---S_O-p2", "E_lumo": -2.4567799872099965, "InChI": "InChI=1S/C102H82F6N10O12S12/c1-37-25-39(31-54(131-17)78(37)119-7)62-64(41-27-43(103)80(121-9)44(104)28-41)113-68-59(84(123-11)93(133-19)57(66(68)111-62)73-86(125-13)97-70(115(73)3)47(107)36-138-97)95-89(128-16)77-102(142-95)100(136-22)72(117(77)5)53-34-50-83(130-53)91-51(110-50)35-56(139-91)92-61(108)75-98(140-92)87(126-14)74(118(75)6)58-67-69(114-65(42-29-45(105)81(122-10)46(106)30-42)63(112-67)40-26-38(2)79(120-8)55(32-40)132-18)60(85(124-12)94(58)134-20)96-88(127-15)76-101(141-96)99(135-21)71(116(76)4)52-33-49-82(129-52)90-48(109-49)23-24-137-90/h23-36,109-110H,1-22H3\n", "E_homo": -4.702426830256927, "KS_gap": 2.2456468430469307, "Unit": "Dimer", "dip": 5.542315142078612}

data:
  {"Val10": [-2.4567799872099965, -2.437541537290769, -1.7016912364198298, -1.6949156012997626, -1.672575053373757, -1.3189358806010802, -1.0244814724314024, -0.8314983227465899, -0.8304370786916395, -0.8012664728735178], "Occ10": [-6.008056343092092, -5.971701931363538, -5.923728257802578, -5.898476091571966, -5.703860258725691, -5.651423917856736, -5.4850262923177295, -5.360724680958421, -4.909750380376582, -4.702426830256927], "dipole": [4.8584702099216, -0.8110121800928, -2.5406266150616]}


unique_id: e358f59c39a29a8a732727f074d1609e
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06350765916714048, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(o1)c(cs2)F)OC)SC)F)c1c(c2c(s1)cc(n2C)c1oc2c(c(c3c(c2OC)c(co3)C)F)c1F)SC\t\n", "E_opt": 2.383551426275517, "E_homo_TB": -5.135686518536902, "DeltaU": 0.18179927002879737, "KS_gap": 2.760948860190373, "Name": "A11-SCH3_H_F_OCH3_SCH3_F_H_SCH3-O_S_S_NCH3-D8-OCH3_F_F_CH3-O_O-p1", "InChI": "InChI=1S/C37H25F4N3O5S5/c1-12-10-47-29-17(12)30(45-3)31-18(22(29)40)21(39)28(49-31)14-8-15-26(44(14)2)36(52-7)35(54-15)19-23(41)34(51-6)20(25-24(19)42-9-16(43-25)50-5)32-33(46-4)37-27(48-32)13(38)11-53-37/h8-11H,1-7H3\n", "D_homo": -0.1299615796523783, "E_homo": -5.395609677841659, "E_lumo_TB": -2.7383361984041237, "E_gap": 2.3973503201327784, "Energy": -118544.55029936277, "CAN_SMILES": "CSc1cnc2c(n1)c(c(c(c2c1sc2c(c1SC)n(c(c2)c1oc2c(c1F)c(F)c1c(c2OC)c(C)co1)C)F)SC)c1oc2c(c1OC)scc2F\t\n", "E_lumo": -2.6346608176512856, "V_oc": 1.335686518536902, "Unit": "Monomer", "fold": 0, "D_lumo": 0.051837690376419054, "dip": 5.003525972291229}

data:
  {"Val10": [-2.6346608176512856, -1.7296917526389037, -1.374174994230546, -1.1888926667906292, -0.8393079905355832, -0.537125548734985, -0.09175679367416635, 0.05104856018171295, 0.09714464810699106, 0.1522749161923591], "Occ10": [-7.291100405527032, -6.937352387210257, -6.869976995413925, -6.676313561078503, -6.573019139730005, -6.389396706837575, -6.220141885766011, -6.122480221324556, -5.827699276522586, -5.395609677841659], "dipole": [-0.17263665919299997, 3.9567024471528, -3.0577727979676]}


unique_id: 89e5b46971fc070a9be8b309aa0d804b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06678624447328252, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1c(c2c(cc(o2)c2c(cc(c3c4c(c(o3)c3ccc(s3)c3c(c5c(cco5)n3C)OC)C(=O)c3c(C4=O)c(sc3F)SC)s2)C)n1C)OC\t\n", "Energy": -174218.56226500554, "CAN_SMILES": "COc1c(c2ccc(s2)c2oc(c3c2C(=O)c2c(C3=O)c(sc2F)SC)c2scc(c2)C)n(c2c1oc(c2)c1sc(cc1C)c1oc(c2c1C(=O)c1c(C2=O)c(sc1SC)F)c1ccc(s1)c1c(OC)c2c(n1C)cco2)C\t\n", "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D5-OCH3_H-O_NCH3-p2", "E_lumo": -2.771860625986145, "InChI": "InChI=1S/C56H34F2N2O10S8/c1-19-15-28(73-18-19)48-32-30(40(61)34-36(42(32)63)55(71-7)77-53(34)57)46(69-48)26-12-10-25(75-26)39-51(66-6)45-22(60(39)4)17-23(68-45)52-20(2)16-29(76-52)49-33-31(41(62)35-37(43(33)64)56(72-8)78-54(35)58)47(70-49)27-11-9-24(74-27)38-50(65-5)44-21(59(38)3)13-14-67-44/h9-18H,1-8H3\n", "E_homo": -4.8611236335510375, "KS_gap": 2.0892630075648926, "Unit": "Dimer", "dip": 9.182888052967797}

data:
  {"Val10": [-2.771860625986145, -2.5587954734153495, -2.497406586544377, -2.3378934416695363, -1.7728762222595746, -1.4979868006414168, -1.200593562781107, -0.77386460714698, -0.44841643029554784, -0.3356796579965943], "Occ10": [-6.9674209687671835, -6.849160285105284, -6.572910294185907, -6.437669705644803, -6.3726617044325895, -6.327654071948285, -6.146371818253951, -5.776024854462313, -5.203089121719261, -4.8611236335510375], "dipole": [6.4187883482906, -6.285194432705199, 1.9028715343603997]}


unique_id: 612978230d6bc8f1baf759f116ab2307
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.043189953280901035, "SMILES": "c1(c(cc(c2c1nc(c(n2)c1cc(c(c(c1)SC)SC)C)c1cc(c(c(c1)F)OC)C)c1cc2c(s1)ccs2)OC)c1c(c2c(s1)c(c(o2)c1oc2c(c(c3c(c2OC)c(co3)C)F)c1F)SC)C\t\n", "E_opt": 2.2448958087770734, "E_homo_TB": -4.87429394438683, "DeltaU": 0.43048412690549, "KS_gap": 2.892515911618189, "Name": "A8-SCH3_SCH3_CH3_F_OCH3_CH3_H_H_H_OCH3_SCH3_CH3-S_S_S_O-D8-OCH3_F_F_CH3-O_O-p1", "InChI": "InChI=1S/C52H39F3N2O6S6/c1-20-13-24(15-27(53)42(20)59-6)38-39(25-14-21(2)49(65-9)32(16-25)64-8)56-40-26(30-18-31-29(68-30)11-12-67-31)17-28(58-5)34(41(40)57-38)50-23(4)43-52(69-50)51(66-10)48(62-43)47-37(55)35-36(54)44-33(22(3)19-61-44)45(60-7)46(35)63-47/h11-19H,1-10H3\n", "D_homo": -0.292413554217851, "E_homo": -5.459121052822532, "E_lumo_TB": -2.842746286579621, "E_gap": 2.031547657807209, "Energy": -143009.02563527334, "CAN_SMILES": "COc1c(C)cc(cc1F)c1nc2c(c(OC)cc(c2nc1c1cc(C)c(c(c1)SC)SC)c1sc2c(c1)scc2)c1sc2c(c1C)oc(c2SC)c1oc2c(c1F)c(F)c1c(c2OC)c(C)co1\t\n", "E_lumo": -2.566605141204343, "V_oc": 1.0742939443868298, "Unit": "Monomer", "fold": 1, "D_lumo": 0.138070572687639, "dip": 7.0983791855249905}

data:
  {"Val10": [-2.566605141204343, -1.7791076296591546, -1.7547806505533705, -1.4066653891436403, -0.9366431183447449, -0.7963684233891317, -0.76289841857916, -0.45176343077654496, -0.2610932489038037, -0.18321426210206465], "Occ10": [-6.855174001416669, -6.737158220228988, -6.586733678286286, -6.482296378724764, -6.395546480079082, -6.330429633322772, -6.022886548475372, -5.932626381032546, -5.762772909468446, -5.459121052822532], "dipole": [-0.12102904840899999, -7.021918748281399, -1.0319864938407999]}


unique_id: 9f7f3e4aee26b211bac9b277d2ec83b7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.031177924782460276, "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(c2C)c(c(o3)c2c(c(c(c3c(c(c(c4c3nc(c(n4)c3ccc(c(c3)SC)F)[C]3C=C[C](C=C3)SC)c3c(c(c(n3C)C3=C([C]4C(=C5[C](C(=C4O3)C)C(=CO5)C)C)F)OC)F)F)SC)o2)F)SC)C)C)c1F)OC)F\t\n", "Energy": -237834.49503201526, "CAN_SMILES": "CS[C]1C=C[C](C=C1)c1nc2c(c3oc(c(c3F)SC)c3oc4c(c3C)c(C)c3c(c4C)c(F)c(o3)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)c(SC)c(c(c2nc1c1ccc(c(c1)SC)F)c1c(F)c(c(n1C)C1=C(F)[C]2C(=C(C)[C]3C(=C2C)OC=C3C)O1)OC)F\t\n", "Name": "A7-H_SCH3_H_SCH3_F_H_SCH3_F_SCH3_F_OCH3_F-O_NCH3-D8-CH3_F_CH3_CH3-O_O-p2", "E_lumo": -2.743696841450925, "InChI": "InChI=1S/C94H70F10N6O8S8/c1-35-33-113-80-39(5)54-61(98)89(116-82(54)36(2)52(35)80)78-87(111-9)66(103)77(110(78)8)57-64(101)93(125-17)59(75-73(57)108-71(44-24-30-48(96)50(32-44)122-14)69(106-75)42-21-27-46(120-12)28-22-42)86-67(104)94(126-18)91(118-86)84-38(4)53-37(3)83-55(40(6)81(53)115-84)62(99)90(117-83)79-88(112-10)65(102)76(109(79)7)56-63(100)92(124-16)58(85-60(97)51(123-15)34-114-85)74-72(56)107-70(43-23-29-47(95)49(31-43)121-13)68(105-74)41-19-25-45(119-11)26-20-41/h19-34H,1-18H3\n", "E_homo": -5.223116701833195, "KS_gap": 2.4794198603822704, "Unit": "Dimer", "dip": 12.118345534458719}

data:
  {"Val10": [-2.743696841450925, -2.6884849392074837, -1.9039534687389517, -1.8282786042051864, -1.7258277358234435, -1.4366251251564686, -1.2037772949459582, -1.016671804642409, -0.9705485053311064, -0.9358539881500382], "Occ10": [-6.258618785604466, -6.182236425034067, -6.151569192984605, -6.1043302268463036, -6.064356700776508, -6.038179347421067, -5.96125275913018, -5.906966044011568, -5.304070575255688, -5.223116701833195], "dipole": [-4.3922697671412, -6.5289059352962, 9.2160540402738]}


unique_id: 3f8e066d7f8e0949e63119343749d4ab
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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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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data:
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