# systems

unique_id: 70c2505b44b7c12c483a1fd082861d19
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04139117966431227, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3SC)C)c2cc(c(c(c2)OC)OC)OC)n1C)SC\t\n", "E_opt": 1.861373091902351, "E_homo_TB": -4.697637626316639, "DeltaU": 0.026803215234001865, "KS_gap": 1.6585067667991593, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_SCH3_SCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C37H37N5O6S3/c1-41-17-25(49-9)28-26(18-13-21(43-3)35(47-7)22(14-18)44-4)33-29(27(32(28)41)19-15-23(45-5)36(48-8)24(16-19)46-6)37(50-10)34(42(33)2)31-30-20(11-12-38-31)39-51-40-30/h11-17H,1-10H3\n", "D_homo": 0.01376896132832961, "E_homo": -4.67009970365998, "E_lumo_TB": -3.0927372899854833, "E_gap": 1.6049003363311556, "Energy": -91226.79990045058, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2c(SC)cn(c2c(c2c1n(C)c(c2SC)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)C\t\n", "E_lumo": -3.0115929368608203, "V_oc": 0.8976376263166388, "Unit": "Monomer", "fold": 4, "D_lumo": 0.040572176562331475, "dip": 2.7803319930069894}

data:
  {"Val10": [-3.0115929368608203, -0.998304119075961, -0.5269757017478961, -0.35374801831677416, -0.28482157751705195, -0.2423173925469903, -0.21845300700362025, 0.0015238376173645656, 0.2577462484228065, 0.6319844404159292], "Occ10": [-7.250473806192653, -7.068674536163855, -6.475493532218673, -6.120983595093216, -6.094180379859214, -5.945987171570511, -5.829876187404535, -5.701873827545913, -5.6420359896783285, -4.67009970365998], "dipole": [-0.526868361356, 1.0404888883854, -2.5238935386198]}


unique_id: efc3a057e7c0f85db32a9abe0e2b9620
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04201183455291252, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)occ3SC)c2cc(c(c(c2)OC)OC)OC)o1)SC\t\n", "E_opt": 2.188200886012055, "E_homo_TB": -5.343010068656557, "DeltaU": 0.10661421044347108, "KS_gap": 2.314600495232678, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_SCH3_SCH3-O_O-p1", "InChI": "InChI=1S/C35H31N3O8S3/c1-39-19-11-16(12-20(40-2)30(19)43-5)24-26-23(47-7)15-45-32(26)25(17-13-21(41-3)31(44-6)22(14-17)42-4)27-33(24)46-34(35(27)48-8)29-28-18(9-10-36-29)37-49-38-28/h9-15H,1-8H3\n", "D_homo": -0.04530695773057136, "E_homo": -5.4336239841177, "E_lumo_TB": -3.2416379943108216, "E_gap": 2.101372074345736, "Energy": -90168.06892584515, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2occ(c2c(c2c1c(SC)c(o2)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)SC\t\n", "E_lumo": -3.119023488885022, "V_oc": 1.5430100686565573, "Unit": "Monomer", "fold": 4, "D_lumo": 0.06130725271289972, "dip": 3.5544428999600757}

data:
  {"Val10": [-3.119023488885022, -1.523946462908663, -0.732149552371625, -0.530975775493478, -0.32509442883311546, -0.3043049299104989, -0.2163305188937196, -0.05583776412200158, 0.1876769294100609, 0.278971129521813], "Occ10": [-7.345414332031669, -7.22367059095865, -6.825459167878061, -6.541698834415959, -6.409097750319217, -6.242237531217796, -6.009362489621262, -5.967810703162053, -5.883564252030612, -5.4336239841177], "dipole": [0.6220295523738, 2.8647477774101997, -2.0100656051167998]}


unique_id: 7c1ad76f89c4cfce9f9928647748508a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04187763827474451, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)n(cc3C)C)c2cc(c(c(c2)SC)SC)SC)n1C)C\t\n", "E_opt": 1.7003959744324675, "E_homo_TB": -4.85029350191334, "DeltaU": 0.1322473360784242, "KS_gap": 1.8898851821643534, "Name": "A4---S-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_CH3_CH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C37H37N5S7/c1-18-17-41(3)34-27(18)29(20-13-23(43-5)36(47-9)24(14-20)44-6)35-28(30(34)21-15-25(45-7)37(48-10)26(16-21)46-8)19(2)33(42(35)4)32-31-22(11-12-38-32)39-49-40-31/h11-17H,1-10H3\n", "D_homo": -0.010340326689258994, "E_homo": -4.870974155291858, "E_lumo_TB": -3.224902991905835, "E_gap": 1.625390510007505, "Energy": -122286.89546215377, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2c(C)cn(c2c(c2c1n(C)c(c2C)c1nccc2c1nsn2)c1cc(SC)c(c(c1)SC)SC)C\t\n", "E_lumo": -2.9810889731275045, "V_oc": 1.05029350191334, "Unit": "Monomer", "fold": 2, "D_lumo": 0.12190700938916521, "dip": 4.237856508229337}

data:
  {"Val10": [-2.9810889731275045, -1.3876990530846562, -1.1505246124962714, -1.077353195476748, -0.8884517536955905, -0.4956009736618006, -0.43233450115514677, -0.21954146244459494, -0.17042491067061205, 0.23380022872136338], "Occ10": [-7.195397960879332, -6.608774900966024, -6.370838541568957, -6.265503266268631, -6.225312049110641, -6.045009405313182, -5.974178167491755, -5.876162755031984, -5.688104866217582, -4.870974155291858], "dipole": [0.5496406262938, 2.0700256474314, -3.6568178496125996]}


unique_id: d0d31cc518a86d2635cc2facc9976514
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03404404452231601, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3n1C)C)c(cn4C)OC)C)OC)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -54046.00635980416, "CAN_SMILES": "COc1c(c2n(C)c(c(c2C)C)c2ncc(c3c2nn(n3)C)c2n(C)cc(c2C)C)n(c2c1c(C)c1n(C)cc(c1c2C)OC)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-CH3_CH3_OCH3_OCH3-NCH3_NCH3-p1", "E_lumo": -1.9289063097232966, "InChI": "InChI=1S/C36H42N8O2/c1-17-15-40(7)30(18(17)2)23-14-37-29(28-27(23)38-44(11)39-28)33-19(3)20(4)34(43(33)10)35-36(46-13)26-22(6)31-25(21(5)32(26)42(35)9)24(45-12)16-41(31)8/h14-16H,1-13H3\n", "E_homo": -4.425061172510553, "fold": 1, "KS_gap": 2.4961548627872565, "Unit": "Monomer", "dip": 2.6425948573719538}

data:
  {"Val10": [-1.9289063097232966, -0.5630852110022314, -0.13551270240134888, -0.008816489071894987, 0.5877659381263325, 0.6961488886613872, 0.837593673216048, 0.9184114897084189, 1.0301142293384464, 1.1055169800119682], "Occ10": [-7.074742675247288, -6.98178858058805, -6.957216699008046, -6.004845399541217, -5.946014382956536, -5.909061320735445, -5.706390917625957, -5.417623689135372, -5.0649097034875235, -4.425061172510553], "dipole": [-0.7213902161327999, -2.5298503745453997, 0.2505210942996]}


unique_id: e399a124dd01d2faa83c6e0b8fc365f7
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09002468603381468, "SMILES": "c12c(c(cnc1c1c(c(c(s1)c1cc(c(s1)c1c(ccs1)F)F)C)C)c1c(c(cs1)C)C)nsn2\t\n", "E_opt": 1.6872229424625402, "E_homo_TB": -5.102924009763564, "DeltaU": 0.2962503596472872, "KS_gap": 2.4322081056299933, "Name": "A5-CH3_CH3_CH3_CH3-S_S_S-D3-F_F-S_S-p1", "InChI": "InChI=1S/C25H17F2N3S5/c1-10-9-32-21(11(10)2)14-8-28-20(19-18(14)29-35-30-19)23-13(4)12(3)22(34-23)17-7-16(27)25(33-17)24-15(26)5-6-31-24/h5-9H,1-4H3\n", "D_homo": -0.20351395607624312, "E_homo": -5.50995192191605, "E_lumo_TB": -3.263216623428145, "E_gap": 1.839707386335419, "Energy": -90294.74333196983, "CAN_SMILES": "Cc1c(C)c(sc1c1ncc(c2c1nsn2)c1scc(c1C)C)c1cc(c(s1)c1sccc1F)F\t\n", "E_lumo": -3.077743816286057, "V_oc": 1.302924009763564, "Unit": "Monomer", "fold": 4, "D_lumo": 0.09273640357104407, "dip": 1.6582715455816437}

data:
  {"Val10": [-3.077743816286057, -1.952280890318228, -1.2550163348298418, -0.7405306592671301, -0.47881154848476604, -0.28503926860524686, -0.18528232743991657, 0.003918439587508883, 0.16397581218283702, 0.3610134583852802], "Occ10": [-8.072829103235055, -7.658182002995746, -7.430395490585769, -7.255045319044746, -7.2065002063772745, -6.799934887787203, -6.774383396310323, -6.585971759477604, -6.096275656583091, -5.50995192191605], "dipole": [0.2608817593448, 1.6320680695046, -0.1347554935074]}


unique_id: 3c76742e266c955bfe910532b1fecc53
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.045490201693421634, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)occ3C)c2cc(c(c(c2)SC)SC)SC)o1)C\t\n", "E_opt": 2.042339693507529, "E_homo_TB": -5.596021535911124, "DeltaU": 0.1852823274399169, "KS_gap": 2.507148262741101, "Name": "A4---S-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_CH3_CH3-O_O-p1", "InChI": "InChI=1S/C35H31N3O2S7/c1-16-15-39-32-25(16)27(18-11-21(41-3)34(45-7)22(12-18)42-4)33-26(28(32)19-13-23(43-5)35(46-8)24(14-19)44-6)17(2)31(40-33)30-29-20(9-10-36-30)37-47-38-29/h9-15H,1-8H3\n", "D_homo": -0.07736197046727611, "E_homo": -5.750745476845676, "E_lumo_TB": -3.459437928049857, "E_gap": 2.136583607861267, "Energy": -121228.37781120908, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2occ(c2c(c2c1c(C)c(o2)c1nccc2c1nsn2)c1cc(SC)c(c(c1)SC)SC)C\t\n", "E_lumo": -3.2435972141045752, "V_oc": 1.7960215359111238, "Unit": "Monomer", "fold": 2, "D_lumo": 0.1079203569726408, "dip": 3.214667213338057}

data:
  {"Val10": [-3.2435972141045752, -1.7713523846422101, -1.2309886809703254, -1.0636386569204668, -0.974657424620786, -0.6537807606214474, -0.45584513868020005, -0.41938188140754795, -0.3793811439517281, 0.1644928285173], "Occ10": [-7.408381479292056, -7.078280155430456, -6.6374284904496825, -6.454350285277739, -6.3466204080072695, -6.196930573487225, -6.049254381532984, -5.970803955624734, -5.810147932536869, -5.750745476845676], "dipole": [0.5288092386016, 2.7527752241738, 1.5737454199632]}


unique_id: 586e7864635fab9eab2eb9ad1f17338e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.033908584870130744, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3cc4c(cc3n1C)c(cn4C)C)C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.2338969665652257, "Energy": -47812.075694657375, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1c(C)c(c(n1C)c1n(C)c2c(c1C)cc1c(c2)c(C)cn1C)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-H_H_CH3_CH3-NCH3_NCH3-p1", "E_lumo": -1.9544850125862017, "InChI": "InChI=1S/C34H38N8/c1-17-15-39(8)31(19(17)3)25-14-35-30(29-28(25)36-42(11)37-29)32-20(4)21(5)33(41(32)10)34-22(6)24-13-26-23(12-27(24)40(34)9)18(2)16-38(26)7/h12-16H,1-11H3\n", "E_homo": -4.663242434381838, "fold": 4, "KS_gap": 2.708757421795637, "Unit": "Monomer", "dip": 2.877844560588557}

data:
  {"Val10": [-1.9544850125862017, -0.6385423844478018, -0.16792146315637027, -0.0349666310413119, 0.6488282883650126, 0.8331310059080519, 0.8587369201569816, 1.0405634015718035, 1.0849723835635707, 1.1069591834712595], "Occ10": [-7.4702329597254415, -7.131451203722069, -7.031694262556739, -6.081472662585835, -6.034505810307777, -5.952626749760457, -5.776215334164483, -5.441297594976572, -5.095440878606864, -4.663242434381838], "dipole": [0.3600413709952, -2.8551234561812002, 0.0250913539882]}


unique_id: cd6c6caf682237bc569c1bd9fde65389
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.042793953881628904, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3cc4c(cc3o1)c(co4)C)C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.2258260694652563, "Energy": -46753.27616640713, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1n(C)c(c(c1C)C)c1oc2c(c1C)cc1c(c2)c(C)co1)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-H_H_CH3_CH3-O_O-p1", "E_lumo": -2.026187014760409, "InChI": "InChI=1S/C32H32N6O2/c1-15-13-36(7)29(17(15)3)23-12-33-28(27-26(23)34-38(9)35-27)30-18(4)19(5)31(37(30)8)32-20(6)22-11-24-21(10-25(22)40-32)16(2)14-39-24/h10-14H,1-9H3\n", "E_homo": -5.080066445503096, "fold": 0, "KS_gap": 3.053879430742687, "Unit": "Monomer", "dip": 3.175965791219214}

data:
  {"Val10": [-2.026187014760409, -1.101435272108313, -0.22648036588080858, -0.0830763615323932, 0.35592492919872354, 0.5685002768210805, 0.6463792636228195, 0.906710593717941, 1.0061682096370033, 1.054169094583987], "Occ10": [-7.701801854792808, -7.222582135517676, -7.143369790800743, -6.990115264711506, -6.360743117353916, -6.129364701988722, -5.99159345454735, -5.952817229462627, -5.522333102557138, -5.080066445503096], "dipole": [1.3978771849058, -2.8365938736665997, 0.2939953720582]}


unique_id: b5b04f951fe41b9d38549b60e8b5db0e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.0288537305907974, -1.0719381296578987, -0.24443988065689093, -0.0961922495961382, 0.6178073082972338, 0.656202573977616, 0.7615378492779417, 0.831879282150931, 0.9257041411629493, 1.0524003544924032], "Occ10": [-7.7160334096835514, -7.206064824200885, -7.107532395406651, -6.433098192792709, -6.155596478116212, -6.099513811519991, -5.9913485520731316, -5.666988830662674, -5.223742563711755, -4.931437855038002], "dipole": [0.6896687177035999, -3.3947948463137996, 0.2648415454382]}


unique_id: cf7d61693950779ab198bc4efd4cad7a
username: sshil
calculator: gaussian
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