# systems

unique_id: a4021f5a93c052abd4fbe4173f5f7cc0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.15388679473844943, "SMILES": "c1(c(ccc2nn(nc12)C)C)c1[se]c2c3[se]ccc3[nH]c2c1\t\n", "E_opt": 2.5022202807303984, "Energy": -153453.24839506866, "CAN_SMILES": "Cn1nc2c(n1)c(c(cc2)C)c1cc2c([se]1)c1c([nH]2)cc[se]1\t\n", "Name": "A1-H_CH3-NCH3-D7---Se_Se-p1", "E_lumo": -1.7559507401524184, "InChI": "InChI=1S/C16H12N4Se2/c1-8-3-4-9-14(19-20(2)18-9)13(8)12-7-11-16(22-12)15-10(17-11)5-6-21-15/h3-7,17H,1-2H3\n", "E_homo": -5.213783196426837, "fold": 1, "KS_gap": 3.4578324562744185, "Unit": "Monomer", "dip": 3.1825790924861503}

data:
  {"Val10": [-1.7559507401524184, -0.9066289595598678, -0.5335608571657929, 0.023510637525053297, 0.1914048892953992, 0.38240160780043286, 0.6294265701296387, 0.9120440253787169, 1.088700343448909, 1.1889470895626781], "Occ10": [-8.889633277528485, -8.649737698337663, -8.511041263771466, -8.273404229620665, -7.523676121877299, -6.911011765538671, -6.610734120759778, -6.39758733403091, -5.706472551784031, -5.213783196426837], "dipole": [0.320969143134, 2.5993343391219996, 1.808106601544]}


unique_id: cbd39ab7faa395460b758752d28200fa
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05229559423279293, "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(c3c(c(co3)F)o2)s1)SC)SC)OC\t\n", "E_opt": 2.2640390188607853, "Energy": -161637.0790576598, "CAN_SMILES": "COc1c(F)cc(cc1F)c1nc2c(nc1c1cc(C)c(c(c1)SC)OC)c(c(c(c2c1sc2c(c1OC)n(c(c2SC)c1sc2c(c1SC)oc1c2occ1F)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-D4-SCH3_F-O_O_S-p1", "E_lumo": -2.472970761894495, "InChI": "InChI=1S/C52H42F4N4O7S7/c1-19-13-20(16-26(68-9)37(19)61-4)29-30(21-14-22(53)38(62-5)23(54)15-21)58-32-28(40(63-6)45(69-10)27(31(32)57-29)34-41(64-7)47-33(59(34)2)25(56)18-72-47)46-42(65-8)35-49(73-46)48(70-11)36(60(35)3)50-52(71-12)44-51(74-50)43-39(67-44)24(55)17-66-43/h13-18H,1-12H3\n", "E_homo": -5.381242066020793, "fold": 3, "KS_gap": 2.9082713041262975, "Unit": "Monomer", "dip": 6.350241527111934}

data:
  {"Val10": [-2.472970761894495, -1.7169840353655244, -1.5706956240985261, -0.9896781097062366, -0.8523422444412551, -0.6483929061886227, -0.4556546589780295, -0.42757250860088253, -0.292087017585558, -0.2565489474377344], "Occ10": [-6.519575977578148, -6.4554115293326895, -6.211651933326408, -6.150426314771582, -6.0874319561251715, -5.994477861465933, -5.939592495854784, -5.832815017095167, -5.536700714378004, -5.381242066020793], "dipole": [-0.382276056654, 0.9501801446561999, -6.2671038097248]}


unique_id: db63858375e2be254d0fbb830ff91186
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1246058550675883, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)SC)c1cc(c(o1)c1sc2c3[se]ccc3[GeH2]c2c1)F\t\n", "E_opt": 1.6142746588448063, "Energy": -319246.35856878734, "CAN_SMILES": "COc1cc2c(cc1SC)C(=O)c1c(C2=O)c([se]c1c1oc(c(c1)F)c1cc2c(s1)c1c([GeH2]2)cc[se]1)c1[se]cc(c1)F\t\n", "Name": "A13-F_OCH3_SCH3_F-Se_Se_O-D6-Se_S-Ge-p1", "E_lumo": -2.938884113403711, "InChI": "InChI=1S/C30H16F2GeO4S2Se3/c1-36-17-6-12-13(7-19(17)38-2)25(35)22-23(24(12)34)30(21-5-11(31)10-41-21)42-29(22)18-8-14(32)26(37-18)20-9-16-27(39-20)28-15(33-16)3-4-40-28/h3-10H,33H2,1-2H3\n", "E_homo": -5.402222044645581, "fold": 3, "KS_gap": 2.4633379312418695, "Unit": "Monomer", "dip": 0.4726775524724844}

data:
  {"Val10": [-2.938884113403711, -2.828705211391048, -1.995193246078655, -1.2924592019993708, -0.9686437083094007, -0.7948445857717672, -0.653454223989155, -0.3331762104823525, -0.12087297672023929, 0.033823752828288485], "Occ10": [-7.474967740893682, -7.446504631112194, -7.331944695949608, -7.014714357677534, -7.007584974539149, -6.966142033624038, -6.767335647330012, -6.2528499717673, -6.087241476423001, -5.402222044645581], "dipole": [0.4436203338402, 0.0453477987352, 0.15674388397879999]}


unique_id: 1acd794785cd769b445eaa7395624ca0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03311673925481636, "SMILES": "c1(c(ccc2c1nc(c(n2)c1cc(c(c(c1)SC)OC)SC)c1cc(ccc1)F)F)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F\t\n", "E_opt": 2.245306700729998, "Energy": -122849.1775998471, "CAN_SMILES": "CSc1cc(cc(c1OC)SC)c1nc2ccc(c(c2nc1c1cccc(c1)F)c1c(F)c2c(n1C)c(c1cc(c(n1C)SC)SC)c1c(c2c2cc(c(s2)C)C)occ1C)F\t\n", "Name": "A6-SCH3_OCH3_SCH3_H_H_F_H_F---D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "E_lumo": -2.656674828944998, "InChI": "InChI=1S/C48H41F3N4O2S5/c1-22-16-31(62-24(22)3)38-39-40(51)45(55(5)44(39)37(35-23(2)21-57-47(35)38)30-20-34(60-9)48(61-10)54(30)4)36-28(50)14-15-29-43(36)53-41(25-12-11-13-27(49)17-25)42(52-29)26-18-32(58-7)46(56-6)33(19-26)59-8/h11-21H,1-10H3\n", "E_homo": -5.11018944983207, "fold": 0, "KS_gap": 2.453514620887072, "Unit": "Monomer", "dip": 1.724143619709914}

data:
  {"Val10": [-2.656674828944998, -1.8709732688774185, -1.4061755841952017, -1.0312571075514698, -0.7274964053614582, -0.7111967851328622, -0.4625391396421944, -0.372333394971417, -0.18892865316718177, -0.10767545449842117], "Occ10": [-6.749484978098027, -6.496691201931655, -6.386729991007187, -6.289204383495854, -6.251734304940301, -6.18555621412904, -6.040546738005187, -5.910694003896906, -5.362738323524224, -5.11018944983207], "dipole": [-0.6023142453502, -1.5059524790004, -0.5848041571561999]}


unique_id: a2078dea093ccbf7e6f912a4a185a784
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1272273544587434, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1oc2c(c(c3c(c2)c(cn3C)F)F)c1F\t\n", "E_opt": 1.765254313024343, "Energy": -96294.91840595289, "CAN_SMILES": "CSc1sc(c2c1C(=O)c1c(oc(c1C2=O)c1ccc(s1)c1oc2c(c1F)c(F)c1c(c2)c(F)cn1C)c1scc(c1)C)F\t\n", "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D8-H_F_F_F-O_NCH3-p1", "E_lumo": -2.8015482481387295, "InChI": "InChI=1S/C31H15F4NO4S4/c1-10-6-16(42-9-10)28-19-18(25(37)20-21(26(19)38)31(41-3)44-30(20)35)27(40-28)14-4-5-15(43-14)29-23(34)17-13(39-29)7-11-12(32)8-36(2)24(11)22(17)33/h4-9H,1-3H3\n", "E_homo": -5.439937025675353, "fold": 1, "KS_gap": 2.6383887775366235, "Unit": "Monomer", "dip": 4.774935737438215}

data:
  {"Val10": [-2.8015482481387295, -2.6462800794836903, -1.8261833274813102, -1.396189005524259, -0.6858085619721276, -0.41377633588652835, -0.07994705213959097, 0.056681317088756976, 0.2571475979302705, 0.2694199330272601], "Occ10": [-7.598153685425992, -7.404789576336839, -7.370258327471916, -7.269821101655976, -7.1676423471344775, -6.993924858754917, -6.565046203624866, -6.422213638382962, -5.974885663528388, -5.439937025675353], "dipole": [3.1157975548777994, -3.2939719160809995, 1.4971859970463999]}


unique_id: ffa5a369c5f1ec2413a28db96885b5f4
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.085905713356335, "SMILES": "c1(c2c(c(o1)c1cc(cs1)C)C(=O)c1c(sc(c1C2=O)F)SC)c1ccc(s1)c1c(cc(c2c(ccn2C)SC)s1)C\t\n", "E_opt": 1.803889038914349, "Energy": -107880.72634813054, "CAN_SMILES": "CSc1sc(c2c1C(=O)c1c(oc(c1C2=O)c1ccc(s1)c1sc(cc1C)c1c(SC)ccn1C)c1scc(c1)C)F\t\n", "Name": "A12-CH3_F_SCH3_H-O_S_S_S-D2-CH3_SCH3-NCH3_S-p1", "E_lumo": -2.7000225668818154, "InChI": "InChI=1S/C31H22FNO3S6/c1-13-10-19(39-12-13)28-21-20(25(34)22-23(26(21)35)31(38-5)42-30(22)32)27(36-28)16-6-7-17(40-16)29-14(2)11-18(41-29)24-15(37-4)8-9-33(24)3/h6-12H,1-5H3\n", "E_homo": -5.352588476537134, "fold": 1, "KS_gap": 2.6525659096553187, "Unit": "Monomer", "dip": 4.001930169040423}

data:
  {"Val10": [-2.7000225668818154, -2.5726460689017525, -1.7209841091111062, -1.282309355012282, -0.4915736885301943, -0.3795988350399231, -0.09575686741974833, 0.1472135983918268, 0.17954072498877507, 0.344550569840538], "Occ10": [-7.311427310887234, -7.226799900351452, -7.100430223654291, -6.986360093440144, -6.889269868105202, -6.694354710012659, -6.403601050342295, -6.178399619604631, -5.975729216495144, -5.352588476537134], "dipole": [1.4825582488164, -3.2361754079616, -1.8288342859993998]}


unique_id: 3f7e504a9a55d99eb59466047c46dadb
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10416809826015512, "SMILES": "c1(c(cc(c2nonc12)c1c(c(cn1C)F)SC)F)c1c(c(c(s1)c1cc(c(c2c(ccs2)SC)o1)C)SC)C\t\n", "E_opt": 1.9577476577687776, "Energy": -97597.78859444761, "CAN_SMILES": "CSc1c(sc(c1C)c1c(F)cc(c2c1non2)c1n(C)cc(c1SC)F)c1oc(c(c1)C)c1sccc1SC\t\n", "Name": "A2-F_SCH3_H_F_SCH3_CH3-O_NCH3_S-D3-SCH3_CH3-S_O-p1", "E_lumo": -2.9703132642618555, "InChI": "InChI=1S/C28H23F2N3O2S5/c1-12-9-17(34-23(12)28-18(36-4)7-8-39-28)27-25(37-5)13(2)24(40-27)19-15(29)10-14(20-21(19)32-35-31-20)22-26(38-6)16(30)11-33(22)3/h7-11H,1-6H3\n", "E_homo": -5.494169318021917, "fold": 0, "KS_gap": 2.523856053760061, "Unit": "Monomer", "dip": 1.819082634713341}

data:
  {"Val10": [-2.9703132642618555, -1.6802486642326284, -1.023338594218379, -0.7647760042148414, -0.3852043805609427, 0.06247734231194719, 0.1608192914040104, 0.23739213167657985, 0.30580155614183907, 0.3904289666776212], "Occ10": [-7.516519527352891, -7.4522462335633355, -7.207180491027884, -6.918848644713689, -6.834466136652125, -6.3861041291286265, -6.276360609292353, -6.219624869431548, -6.104765609022693, -5.494169318021917], "dipole": [1.6556381885118, 0.5445225665482, 0.5209788816994]}


unique_id: 745c438f340815849e74b9628173897a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04135716863025535, "SMILES": "c1(c(c(cc2nonc12)OC)OC)c1c(c2c(c3c(c(c2n1C)c1cc(c(cc1)C)C)c(cs3)SC)c1cc(c(c(c1)F)SC)OC)OC\t\n", "Energy": -88866.49168091509, "CAN_SMILES": "COc1cc(cc(c1SC)F)c1c2scc(c2c(c2c1c(OC)c(n2C)c1c(OC)c(OC)cc2c1non2)c1ccc(c(c1)C)C)SC\t\n", "Name": "A1-OCH3_OCH3-O-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p1", "E_lumo": -2.6935190456219917, "InChI": "InChI=1S/C37H34FN3O5S3/c1-17-10-11-19(12-18(17)2)26-28-25(47-8)16-49-37(28)27(20-13-21(38)36(48-9)24(14-20)43-5)29-32(26)41(3)33(35(29)45-7)30-31-22(39-46-40-31)15-23(42-4)34(30)44-6/h10-16H,1-9H3\n", "E_homo": -5.228368499335898, "fold": 3, "KS_gap": 2.534849453713906, "Unit": "Monomer", "dip": 7.4857003961998165}

data:
  {"Val10": [-2.6935190456219917, -1.3956447778037715, -0.8024093510865413, -0.5052065929284022, -0.4833014271787866, -0.3790546073194357, -0.26819542065616353, -0.10174337234510912, 0.15529538004106386, 0.3275978763473572], "Occ10": [-7.114498510228889, -7.085246270252694, -6.976373514769201, -6.825431956492036, -6.6365033033248535, -6.373205932153077, -6.139568971747859, -5.986477713974769, -5.799889240005683, -5.228368499335898], "dipole": [-1.1583788804844, -5.3441945662518, 5.112088930071399]}


unique_id: f40985f81b8f3b38084a83e0ee16ae3e
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09563261743975715, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc2c(s1)[C]([S@]2C)/C(=C\\C(=O)c1c(ccn1C)SC)/OC\t\n", "E_opt": 1.5626709863572614, "Energy": -101137.43334269147, "CAN_SMILES": "CO/C(=C/C(=O)c1c(SC)ccn1C)/[C]1[S@@](C)c2c1sc(c2)c1oc(c2c1C(=O)c1csc(c1C2=O)C)c1scc(c1)F\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D2-OCH3_SCH3-NCH3_O-p1", "E_lumo": -2.531856201251226, "InChI": "InChI=1S/C31H22FNO5S5/c1-13-22-15(12-40-13)26(35)23-24(27(22)36)28(19-8-14(32)11-41-19)38-29(23)20-10-21-30(42-20)31(43(21)5)17(37-3)9-16(34)25-18(39-4)6-7-33(25)2/h6-12H,1-5H3\n", "E_homo": -4.914240259070603, "fold": 3, "KS_gap": 2.382384057819377, "Unit": "Monomer", "dip": 4.770957673642495}

data:
  {"Val10": [-2.531856201251226, -2.4013776052643845, -1.568763615690796, -1.175994469815079, -0.8252397039609853, -0.6590325581241503, -0.325502599623481, 0.13007042519647544, 0.2247932599472978, 0.27518874686442596], "Occ10": [-7.1643769808115545, -7.142716717536158, -7.068266365373488, -6.926413410028463, -6.8519630578657935, -6.803581213514469, -6.421751044820548, -6.192141369546937, -5.931537925591572, -4.914240259070603], "dipole": [3.7989085679014, 2.3562788611735996, -1.6668175499436]}


unique_id: 9afc118b19842a98b1a1fe2fc1112544
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07083666685527011, "SMILES": "c1(c(cc(c2c1nc(c(n2)F)C)c1c(c2c(o1)c(cn2C)SC)C)SC)c1cc2c(o1)c(c(s2)c1[se]c2c3sccc3[SiH2]c2c1)SC\t\n", "E_opt": 1.75208672331064, "Energy": -174382.62108007915, "CAN_SMILES": "CSc1cc(c2c(c1c1cc3c(o1)c(c(s3)c1cc3c([se]1)c1c([SiH2]3)ccs1)SC)nc(c(n2)F)C)c1oc2c(c1C)n(cc2SC)C\t\n", "Name": "A11-F_CH3_SCH3_CH3_H_SCH3_SCH3_H-O_NCH3_O_S-D6-S_Se-Si-p1", "E_lumo": -2.563366986267443, "InChI": "InChI=1S/C34H26FN3O2S5SeSi/c1-13-26-28(19(42-5)12-38(26)3)40-27(13)15-9-17(41-4)23(25-24(15)37-34(35)14(2)36-25)16-10-18-29(39-16)32(43-6)30(45-18)20-11-22-33(46-20)31-21(47-22)7-8-44-31/h7-12H,47H2,1-6H3\n", "E_homo": -5.059304157966504, "fold": 2, "KS_gap": 2.495937171699061, "Unit": "Monomer", "dip": 4.371334905397142}

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  {"rho": 0.07777190441604138, "SMILES": "c1(c(c(cc2c1nc(c(n2)OC)OC)C)F)c1oc2c(cc3c(c2C)cco3)c1SC\t\n", "Energy": -48892.936146630826, "CAN_SMILES": "CSc1c(oc2c1cc1occc1c2C)c1c(F)c(C)cc2c1nc(OC)c(n2)OC\t\n", "Name": "A9-OCH3_OCH3_CH3_F---D8-CH3_SCH3_H_H-O_O-p1", "E_lumo": -1.9870026188853205, "InChI": "InChI=1S/C23H19FN2O4S/c1-10-8-14-18(26-23(28-4)22(25-14)27-3)16(17(10)24)20-21(31-5)13-9-15-12(6-7-29-15)11(2)19(13)30-20/h6-9H,1-5H3\n", "E_homo": -5.705329673571007, "fold": 2, "KS_gap": 3.7183270546856866, "Unit": "Monomer", "dip": 2.9618964852025034}

data:
  {"Val10": [-1.9870026188853205, -1.2215735414058944, -0.7781095833667813, -0.35831953116886783, 0.2418003762125273, 0.35848279948501405, 0.747034180526954, 0.8818393868916692, 1.0819247083288415, 1.1638309802621871], "Occ10": [-8.659969179482825, -8.327854213055424, -8.186518274044861, -7.464055975097911, -7.379102027929836, -6.966114822238015, -6.586461564426043, -6.370838541568957, -6.277748389979596, -5.705329673571007], "dipole": [-0.8190202050404, -1.8382570467705999, 2.1732113847458]}


unique_id: 6ab919aa717b4ef9244590ce52de3863
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07913217789695683, "SMILES": "c1(c(c(cc2c1nc(c(n2)C)SC)F)OC)c1oc2c3occc3[SiH2]c2c1\t\n", "E_opt": 2.4126540036304505, "Energy": -50507.49085142665, "CAN_SMILES": "COc1c(F)cc2c(c1c1cc3c(o1)c1c([SiH2]3)cco1)nc(c(n2)C)SC\t\n", "Name": "A9-CH3_SCH3_F_OCH3---D6-O_O-Si-p1", "E_lumo": -2.1915778190165134, "InChI": "InChI=1S/C19H15FN2O3SSi/c1-8-19(26-3)22-15-10(21-8)6-9(20)16(23-2)14(15)11-7-13-18(25-11)17-12(27-13)4-5-24-17/h4-7H,27H2,1-3H3\n", "E_homo": -5.423691828218805, "fold": 0, "KS_gap": 3.232114009202292, "Unit": "Monomer", "dip": 2.7355224884051976}

data:
  {"Val10": [-2.1915778190165134, -1.350473877003322, -0.9353641832015996, -0.5246083111637762, 0.15306404638706575, 0.4598724238118064, 0.48681169597593, 0.8670363928944136, 1.0008347779762272, 1.0329170020989562], "Occ10": [-8.602063350022974, -8.286384060754289, -8.13000022527225, -7.906268209379902, -7.81222565927969, -7.635596552595521, -7.108539216689553, -6.858330522195496, -6.332524910046647, -5.423691828218805], "dipole": [-0.8010398938363998, -1.8030912283368, 1.8948035242071997]}


unique_id: 5b8e6352f43868d9eebd965e8ca334d3
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.031802801742534886, "SMILES": "c1(c2c(c(s1)c1cc(cs1)OC)C(=O)c1c(sc(c1C2=O)C)OC)c1cc(c(s1)c1c(c2c(c3c(c(c2n1C)c1cc(c(c(c1)C)OC)SC)c(co3)SC)c1cc(c(c(c1)OC)F)OC)C)C\t\n", "E_opt": 2.420899053598987, "Energy": -140260.6950267614, "CAN_SMILES": "COc1csc(c1)c1sc(c2c1C(=O)c1c(C2=O)c(sc1OC)C)c1sc(c(c1)C)c1c(C)c2c(n1C)c(c1cc(C)c(c(c1)SC)OC)c1c(c2c2cc(OC)c(c(c2)OC)F)occ1SC\t\n", "Name": "A12-OCH3_CH3_OCH3_CH3-S_S_S_S-D10-CH3_OCH3_SCH3_CH3_OCH3_F_OCH3_SCH3-NCH3_O-p1", "E_lumo": -2.457786808492898, "InChI": "InChI=1S/C52H44FNO8S6/c1-21-13-25(17-30(63-11)47(21)60-9)36-38-33(64-12)19-62-48(38)37(26-15-28(58-7)42(53)29(16-26)59-8)34-23(3)43(54(5)44(34)36)49-22(2)14-32(67-49)51-39-40(50(68-51)31-18-27(57-6)20-65-31)46(56)41-35(45(39)55)24(4)66-52(41)61-10/h13-20H,1-12H3\n", "E_homo": -5.2633079189911856, "fold": 3, "KS_gap": 2.8055211104982876, "Unit": "Monomer", "dip": 2.764642481634273}

data:
  {"Val10": [-2.457786808492898, -2.429976771975995, -1.383372442706782, -1.170797095084425, -0.7827083076048994, -0.7328570484082586, -0.5441460863292717, -0.3543738801953346, -0.3076791417775204, -0.20130983380826886], "Occ10": [-6.733566317273772, -6.62999978206503, -6.516120131553054, -6.511412561770838, -6.348497993642951, -6.255162939579371, -6.091268761554607, -6.007920286161971, -5.674716864293594, -5.2633079189911856], "dipole": [0.11906554962399998, -0.9572103599175998, 2.5909109928780003]}


