# systems

unique_id: 3a1e4212feab4477e66d3de8b95b229d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0433393711408547, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)scc3SC)c2cc(c(c(c2)OC)OC)OC)s1)SC\t\n", "E_opt": 2.599560850809212, "E_homo_TB": -5.265539252645183, "DeltaU": 0.21997684462098466, "KS_gap": 3.1216357819433616, "Name": "A4---NCH3-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C36H34N4O6S4/c1-40-38-19-10-11-37-30(29(19)39-40)36-35(48-9)28-26(18-14-22(43-4)32(46-7)23(15-18)44-5)33-27(24(47-8)16-49-33)25(34(28)50-36)17-12-20(41-2)31(45-6)21(13-17)42-3/h10-16H,1-9H3\n", "D_homo": 0.01227233509698955, "E_homo": -5.240994582451204, "E_lumo_TB": -2.583857159943791, "E_gap": 2.6816820927013922, "Energy": -99485.77068574417, "CAN_SMILES": "COc1c(OC)cc(cc1OC)c1c2c(SC)csc2c(c2c1sc(c2SC)c1nccc2c1nn(n2)C)c1cc(OC)c(c(c1)OC)OC\t\n", "E_lumo": -2.1193588005078428, "V_oc": 1.4655392526451834, "Unit": "Monomer", "fold": 1, "D_lumo": 0.2322491797179742, "dip": 4.399499885018505}

data:
  {"Val10": [-2.1193588005078428, -1.2907720960658602, -0.42732760612666315, -0.34751661091719405, -0.29162442402314376, -0.26120209444790116, -0.08990641942450937, -0.06495357844016461, 0.2596782568305366, 0.32318963181140975], "Occ10": [-7.262773352675665, -6.944019176786229, -6.523875376569998, -6.453533943697009, -6.291245237447682, -6.124575498048433, -6.020029352942815, -5.926313339474893, -5.832597326006972, -5.240994582451204], "dipole": [3.1455913931406, 2.4453843423464, -1.8657302709354]}


unique_id: df7dbe68f41b3d66794c11ade5a57c33
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.043567760888897356, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2cc(c(SC)c(c2)SC)SC)scc3)c2cc(c(c(c2)SC)SC)SC)s1\t\n", "E_opt": 1.8712018445221474, "E_homo_TB": -5.684322483560196, "DeltaU": 0.34814247279575383, "KS_gap": 2.4897873984575534, "Name": "A4---O-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_H_H-S_S-p1", "InChI": "InChI=1S/C33H27N3OS8/c1-38-22-11-16(12-23(39-2)32(22)42-5)26-18-8-10-44-30(18)27(17-13-24(40-3)33(43-6)25(14-17)41-4)19-15-21(45-31(19)26)29-28-20(7-9-34-29)35-37-36-28/h7-15H,1-6H3\n", "D_homo": -0.0855798090466342, "E_homo": -5.855482101653465, "E_lumo_TB": -3.8908200306941505, "E_gap": 1.7935024528660457, "Energy": -127874.92034723682, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2sc(cc2c(c2c1ccs2)c1cc(SC)c(c(c1)SC)SC)c1nccc2c1non2\t\n", "E_lumo": -3.3656947031959112, "V_oc": 1.8843224835601962, "Unit": "Monomer", "fold": 2, "D_lumo": 0.26256266374911963, "dip": 5.299429532558767}

data:
  {"Val10": [-3.3656947031959112, -1.883599351992725, -1.4567887622005247, -1.2404854546928297, -0.9541944623304618, -0.8703289706033619, -0.7053463371376233, -0.5858339297186024, -0.4977234617717013, 0.1494449320458249], "Occ10": [-7.381197304653712, -7.251807164107846, -6.625346635054863, -6.584556767404337, -6.557807974942383, -6.187651490852916, -6.1341539059290096, -6.022587223229104, -5.995430259976786, -5.855482101653465], "dipole": [4.2600913499032, -2.8514745256236003, -1.3433793547451998]}


unique_id: c0e18fa99050eca965ef277383948ceb
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04166664042727641, "SMILES": "c1(nccc2c1nn(n2)C)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": 2.143938845489174, "Energy": -114027.63986072493, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(n(c(c2C)c2nccc3c2nn(n3)C)C)c(c2c1n(C)cc2C)c1cc(SC)c(c(c1)SC)SC\t\n", "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_CH3_CH3-NCH3_NCH3-p1", "E_lumo": -2.081126803143607, "InChI": "InChI=1S/C38H40N6S6/c1-19-18-42(3)35-28(19)30(21-14-24(45-6)37(49-10)25(15-21)46-7)36-29(31(35)22-16-26(47-8)38(50-11)27(17-22)48-9)20(2)34(43(36)4)33-32-23(12-13-39-33)40-44(5)41-32/h12-18H,1-11H3\n", "E_homo": -4.751488959258862, "fold": 1, "KS_gap": 2.670362156115255, "Unit": "Monomer", "dip": 4.786116770548599}

data:
  {"Val10": [-2.081126803143607, -1.311507172216428, -1.0816798058546224, -0.8903293393312718, -0.671386527379213, -0.39489163398561744, -0.16087371417605914, 0.19077902741683875, 0.26435861522672777, 0.4160076695405264], "Occ10": [-6.921243246683833, -6.5805294822727305, -6.334184804594134, -6.167787179055129, -6.139868296994128, -5.981470818946286, -5.947783123048119, -5.797521849421563, -5.562932490505493, -4.751488959258862], "dipole": [2.599485573009, 3.3458995326864, -2.2258806828339996]}


unique_id: f0051085c80b2202fce8e3b5766f5cef
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03928454061832823, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)n(cc3F)C)c2cc(c(c(c2)SC)SC)SC)n1C)F\t\n", "E_homo_TB": -4.938920986194703, "DeltaU": 0.3320061208833045, "E_lumo_TB": -2.783398253660476, "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C36H34F2N6S6/c1-42-16-19(37)27-25(17-12-21(45-4)35(49-8)22(13-17)46-5)33-28(26(32(27)42)18-14-23(47-6)36(50-9)24(15-18)48-7)29(38)34(43(33)2)31-30-20(10-11-39-31)40-44(3)41-30/h10-16H,1-9H3\n", "D_homo": -0.05997389479770554, "E_homo": -5.058868775790114, "KS_gap": 2.819534974300836, "E_gap": 2.155522732534227, "Energy": -117289.70955688582, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(n(c(c2F)c2nccc3c2nn(n3)C)C)c(c2c1n(C)cc2F)c1cc(SC)c(c(c1)SC)SC\t\n", "E_lumo": -2.2393338014892783, "Unit": "Monomer", "fold": 1, "D_lumo": 0.27203222608559896, "dip": 3.0798889128000604}

data:
  {"Val10": [-2.2393338014892783, -1.3102282370732827, -1.157898898108875, -0.929840271838653, -0.7473607171592463, -0.596990597988593, -0.2211469342200326, 0.08971593972233881, 0.2893386675970969, 0.41530017350389287], "Occ10": [-7.059395453529545, -6.579685929305975, -6.482241955952716, -6.436635672975877, -6.0777174913144725, -6.008546148040531, -5.96299428783574, -5.912925337550904, -5.834121163624337, -5.058868775790114], "dipole": [1.860352190574, 2.4524033739254, -0.102582326814]}


unique_id: 7447e78a94287a1e21f458c5095dd321
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.2640552542350398, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(s1)c1c(C2)ccs1\t\n", "Energy": -43354.187633955284, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc2c(s1)c1c(C2)ccs1\t\n", "Name": "A4---NCH3-D6-S_S-C-p1", "E_lumo": -2.2938109963100612, "InChI": "InChI=1S/C15H10N4S2/c1-19-17-10-2-4-16-13(12(10)18-19)11-7-9-6-8-3-5-20-14(8)15(9)21-11/h2-5,7H,6H2,1H3\n", "E_homo": -5.359173631955032, "fold": 0, "KS_gap": 3.0653626356449704, "Unit": "Monomer", "dip": 4.335456656545238}

data:
  {"Val10": [-2.2938109963100612, -1.1546063203999266, -0.1451999558260236, -0.0011973009850721587, 0.23233081387604754, 0.5175061394114162, 0.9264932713576559, 1.1392046759101346, 1.2089202469045635, 1.2619552382660553], "Occ10": [-9.083323923249932, -9.082834118301493, -8.611342432657281, -7.84705623339088, -7.778701231697669, -7.2639162308886895, -7.083804066793402, -6.922277279352758, -6.779118177478562, -5.359173631955032], "dipole": [0.4025436850834, 4.3130796371144, -0.1774458967996]}


unique_id: 6510c9e73d9cbcc5abf12a3874d4aa9f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04290576218660515, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)scc3C)c2cc(c(c(c2)SC)SC)SC)s1)C\t\n", "E_opt": 2.420605170613271, "E_homo_TB": -5.367745218552706, "DeltaU": 0.2475691900496937, "KS_gap": 3.1303162140851346, "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C36H34N4S8/c1-17-16-47-35-26(17)28(19-12-22(41-4)33(45-8)23(13-19)42-5)36-27(29(35)20-14-24(43-6)34(46-9)25(15-20)44-7)18(2)32(48-36)31-30-21(10-11-37-31)38-40(3)39-30/h10-16H,1-9H3\n", "D_homo": -0.06364743191099542, "E_homo": -5.495040082374697, "E_lumo_TB": -2.7325673845669587, "E_gap": 2.6351778339857472, "Energy": -130545.89637045168, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(C)csc2c(c2c1sc(c2C)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC\t\n", "E_lumo": -2.364723868289562, "V_oc": 1.5677452185527059, "Unit": "Monomer", "fold": 0, "D_lumo": 0.18392175813869827, "dip": 5.927834576303891}

data:
  {"Val10": [-2.364723868289562, -1.3997809084794754, -1.2675063610150263, -1.1359393095872106, -1.1178709492670307, -0.7766945912935141, -0.40667416413416846, -0.3425641386607592, -0.14141757316863657, 0.1898266289059859], "Occ10": [-7.162744297650092, -6.697674499107631, -6.600856387632932, -6.509507764749132, -6.353096717881069, -6.2377748639098005, -6.017444271270499, -5.98280417686148, -5.912326687058369, -5.495040082374697], "dipole": [3.2385666825983996, 2.6859661930875998, 4.1757028409572]}


unique_id: e5e207aa9bb40ea3e68df5615153747f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.2290738351094209, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(o1)c1c(C2)cco1\t\n", "E_homo_TB": -4.357495301012049, "DeltaU": 0.7625446705608425, "E_lumo_TB": -2.7939562714379305, "Name": "A4---NCH3-D6-O_O-C-p1", "InChI": "InChI=1S/C15H10N4O2/c1-19-17-10-2-4-16-13(12(10)18-19)11-7-9-6-8-3-5-20-14(8)15(9)21-11/h2-5,7H,6H2,1H3\n", "D_homo": -0.4496409426666439, "E_homo": -5.256777186345337, "KS_gap": 3.0886283706958038, "E_gap": 1.5635390295741187, "Energy": -25776.472013750175, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc2c(o1)c1c(C2)cco1\t\n", "E_lumo": -2.168148815649533, "Unit": "Monomer", "fold": 3, "D_lumo": 0.3129037278941986, "dip": 4.670499151962317}

data:
  {"Val10": [-2.168148815649533, -0.8882884853794443, 0.021170458326957717, 0.14144478455466095, 0.7151968588784443, 0.9431466396045688, 1.1451367580634468, 1.6177168991486326, 1.7009293176111475, 1.8745923832186595], "Occ10": [-9.116739505287855, -9.114263269159638, -8.57468869568246, -8.017426721289443, -7.944663475060286, -7.77072829559253, -7.6838151286307, -7.0987431177207805, -6.783335942312339, -5.256777186345337], "dipole": [0.9063057960772, 4.5728326070606, -0.28526142445299996]}


unique_id: 621164702d7d3b7125c4f8342dc5c546
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.041577155775866195, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)occ3)c2cc(c(c(c2)SC)SC)SC)o1\t\n", "E_opt": 2.274967111487058, "E_homo_TB": -5.172530735213896, "DeltaU": 0.5675478783102279, "KS_gap": 3.159024226340842, "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_H_H-O_O-p1", "InChI": "InChI=1S/C34H30N4O2S6/c1-38-36-21-8-10-35-30(29(21)37-38)22-16-20-28(18-14-25(43-4)34(46-7)26(15-18)44-5)31-19(9-11-39-31)27(32(20)40-22)17-12-23(41-2)33(45-6)24(13-17)42-3/h8-16H,1-7H3\n", "D_homo": -0.2477052469798151, "E_homo": -5.667941229173526, "E_lumo_TB": -3.1486022654935097, "E_gap": 2.0239284697203863, "Energy": -110828.51390459019, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2cc(oc2c(c2c1occ2)c1cc(SC)c(c(c1)SC)SC)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.508917002832684, "V_oc": 1.372530735213896, "Unit": "Monomer", "fold": 0, "D_lumo": 0.3198426313304128, "dip": 4.328070572584798}

data:
  {"Val10": [-2.508917002832684, -1.7683591321795298, -1.166851444110892, -1.0141955685141915, -0.8820570779798642, -0.6153854949410652, -0.21970473076074112, -0.06857269278140546, 0.023102466734687792, 0.24258950640723395], "Occ10": [-7.289032340189181, -7.063014567870786, -6.643034035970702, -6.442867080375457, -6.406158920628585, -6.307680914606401, -5.9873212669415246, -5.953687993815406, -5.841549872008989, -5.667941229173526], "dipole": [2.6457588214628, 3.3957210585562, 0.4485907181432]}


unique_id: c48600a04dc87dcf6c9ea155084f90a2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04010760653907657, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)scc3)c2cc(c(c(c2)SC)SC)SC)s1\t\n", "E_opt": 2.2298751237249235, "E_homo_TB": -5.272614213011519, "DeltaU": 0.5093971463761551, "KS_gap": 3.103213673604865, "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_H_H-S_S-p1", "InChI": "InChI=1S/C34H30N4S8/c1-38-36-21-8-10-35-30(29(21)37-38)22-16-20-28(18-14-25(41-4)34(44-7)26(15-18)42-5)31-19(9-11-45-31)27(32(20)46-22)17-12-23(39-2)33(43-6)24(13-17)40-3/h8-16H,1-7H3\n", "D_homo": -0.17167663442773318, "E_homo": -5.615967481866985, "E_lumo_TB": -3.1881948321589637, "E_gap": 2.084419380852555, "Energy": -128405.99211905793, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2cc(sc2c(c2c1scc2)c1cc(SC)c(c(c1)SC)SC)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.51275380826212, "V_oc": 1.4726142130115185, "Unit": "Monomer", "fold": 3, "D_lumo": 0.3377205119484219, "dip": 3.1822406629675104}

data:
  {"Val10": [-2.51275380826212, -1.5297696995178776, -1.20111057911557, -1.1573002476163388, -0.8679887914052664, -0.7327209914781367, -0.38588466521155185, -0.23363696040521714, -0.17847948093382474, 0.21262977039440564], "Occ10": [-7.246773057693338, -7.010687072545927, -6.629401131572494, -6.508691423168401, -6.243870214379259, -6.165338154312935, -6.038152136035043, -6.017553116814597, -5.904816344515643, -5.615967481866985], "dipole": [0.5606428280293999, 2.9342579219706, 1.0965699721294]}


unique_id: 3cb70de71a4367196f2fcdb1e6ba0eec
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04546936368013929, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)n(cc3SC)C)c2cc(c(c(c2)SC)SC)SC)n1C)SC\t\n", "E_opt": 2.290063988446491, "Energy": -135698.99913388496, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(n(c(c2SC)c2nccc3c2nn(n3)C)C)c(c2c1n(C)cc2SC)c1cc(SC)c(c(c1)SC)SC\t\n", "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3-NCH3_NCH3-p1", "E_lumo": -2.1880947616053943, "InChI": "InChI=1S/C38H40N6S8/c1-42-18-26(49-8)29-27(19-14-22(45-4)36(50-9)23(15-19)46-5)34-30(28(33(29)42)20-16-24(47-6)37(51-10)25(17-20)48-7)38(52-11)35(43(34)2)32-31-21(12-13-39-32)40-44(3)41-31/h12-18H,1-11H3\n", "E_homo": -4.76207418842234, "fold": 1, "KS_gap": 2.573979426816946, "Unit": "Monomer", "dip": 3.024754906614242}

data:
  {"Val10": [-2.1880947616053943, -1.1242384135967325, -0.987337930508141, -0.775197965062174, -0.638787286922021, -0.39159905627666897, -0.28980126115951116, -0.014340400434841537, 0.32237329023067873, 0.47538291384569575], "Occ10": [-6.492010843535464, -6.13695667868952, -6.112303162951443, -5.95140223738936, -5.94604159434256, -5.888843260919339, -5.85980871203134, -5.713193764132049, -5.649573543607079, -4.76207418842234], "dipole": [1.8931463058151998, 2.1865530094997996, 0.8855084677814]}


unique_id: b746a250d7d57191114ae2de12b3a900
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.040670970389582776, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)scc3OC)c2cc(c(c(c2)SC)SC)SC)s1)OC\t\n", "E_opt": 2.274300432531163, "Energy": -134640.2025988872, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(OC)csc2c(c2c1sc(c2OC)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC\t\n", "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_OCH3_OCH3-S_S-p1", "E_lumo": -2.3553903628832042, "InChI": "InChI=1S/C36H34N4O2S8/c1-40-38-19-10-11-37-30(29(19)39-40)36-31(42-3)28-26(18-14-23(45-6)33(48-9)24(15-18)46-7)34-27(20(41-2)16-49-34)25(35(28)50-36)17-12-21(43-4)32(47-8)22(13-17)44-5/h10-16H,1-9H3\n", "E_homo": -5.387092514016032, "fold": 1, "KS_gap": 3.031702151132828, "Unit": "Monomer", "dip": 3.881822383222709}

data:
  {"Val10": [-2.3553903628832042, -1.3959985258220884, -1.1141702007677168, -0.980589506774098, -0.8234165410973527, -0.4579404154040763, -0.32767951050543037, -0.22863006537673358, -0.008816489071894987, 0.2547257845741018], "Occ10": [-7.111532469152233, -6.536229345825061, -6.441479299688214, -6.2742109097964285, -6.22874068374971, -6.142671069754637, -5.9421775775271, -5.898612148502087, -5.726772245758208, -5.387092514016032], "dipole": [0.0448191155672, 3.7648969563262, -0.9445036633143999]}


unique_id: 58d117799505979667e93f8bb3f28d24
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0458048410889086, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)occ3SC)c2cc(c(c(c2)SC)SC)SC)o1)SC\t\n", "E_opt": 2.581933314970229, "E_homo_TB": -5.483448031928316, "DeltaU": 0.30269945813506194, "KS_gap": 3.1927391336250337, "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3-O_O-p1", "InChI": "InChI=1S/C36H34N4O2S8/c1-40-38-19-10-11-37-30(29(19)39-40)33-36(50-9)28-26(18-14-22(45-4)35(49-8)23(15-18)46-5)31-27(24(47-6)16-41-31)25(32(28)42-33)17-12-20(43-2)34(48-7)21(13-17)44-3/h10-16H,1-9H3\n", "D_homo": -0.04236812803994017, "E_homo": -5.568184288008196, "E_lumo_TB": -2.8961078145734063, "E_gap": 2.58734021735491, "Energy": -134640.33837281892, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(SC)coc2c(c2c1oc(c2SC)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC\t\n", "E_lumo": -2.3754451543831627, "V_oc": 1.683448031928316, "Unit": "Monomer", "fold": 1, "D_lumo": 0.26033133009512177, "dip": 4.050753472223399}

data:
  {"Val10": [-2.3754451543831627, -1.625689835253772, -1.0839383508946447, -0.9497317950224656, -0.7429524726232989, -0.38109546127126326, -0.3357612921546674, -0.20465683428926604, 0.16691464187346866, 0.20754124120784898], "Occ10": [-6.581726783257802, -6.5055349023895745, -6.4743778653916735, -6.3100755165765445, -6.138779841553152, -6.094343648175361, -5.926830355809356, -5.877877072351519, -5.685029979596829, -5.568184288008196], "dipole": [2.5383906411053996, 3.1567460996362, -0.011432773508]}


unique_id: 17b82b5919af1047329ced64ab113661
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.18946080183387035, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(o1)c1c([SiH2]2)cco1\t\n", "E_homo_TB": -4.600057596033258, "DeltaU": 0.737346927102279, "E_lumo_TB": -2.863780687976457, "Name": "A4---NCH3-D6-O_O-Si-p1", "InChI": "InChI=1S/C14H10N4O2Si/c1-18-16-7-2-4-15-12(11(7)17-18)8-6-10-14(20-8)13-9(21-10)3-5-19-13/h2-6H,21H2,1H3\n", "D_homo": -0.4354365991619247, "E_homo": -5.470930794357107, "KS_gap": 3.210970762261359, "E_gap": 1.736276908056801, "Energy": -32617.754550899775, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc2c(o1)c1c([SiH2]2)cco1\t\n", "E_lumo": -2.2599600320957483, "Unit": "Monomer", "fold": 4, "D_lumo": 0.30191032794035433, "dip": 3.471576618585546}

data:
  {"Val10": [-2.2599600320957483, -1.2494924234668952, -0.19186748285781344, -0.021360938029128286, 0.31040028037995715, 0.4507021867215947, 0.9377315737857196, 0.9573237717232639, 1.5463414336067174, 1.5908864725286065], "Occ10": [-9.18618296242204, -9.18082231937524, -8.635533354832946, -8.23337628077882, -8.03361749597394, -7.843192216575419, -7.762945839189561, -7.1890849193216795, -6.874058703317579, -5.470930794357107], "dipole": [0.0290554610498, 3.4635917769465996, -0.23352088035319998]}


unique_id: d0e44e239fafda26cc927c4b65f689ee
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04402216964793071, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)occ3F)c2cc(c(c(c2)SC)SC)SC)o1)F\t\n", "E_opt": 2.0049349222827004, "E_homo_TB": -5.74772501299697, "DeltaU": 0.46014453767205143, "KS_gap": 2.5646459214105892, "Name": "A4---O-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_F_F-O_O-p1", "InChI": "InChI=1S/C33H25F2N3O3S6/c1-42-18-9-14(10-19(43-2)32(18)46-5)22-24-16(34)13-39-29(24)23(15-11-20(44-3)33(47-6)21(12-15)45-4)25-26(35)31(40-30(22)25)28-27-17(7-8-36-28)37-41-38-27/h7-13H,1-6H3\n", "D_homo": -0.09197448476236225, "E_homo": -5.931673982521694, "E_lumo_TB": -4.103368166930483, "E_gap": 1.6443568460664864, "Energy": -115699.88132155401, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2occ(c2c(c2c1c(F)c(o2)c1nccc2c1non2)c1cc(SC)c(c(c1)SC)SC)F\t\n", "E_lumo": -3.367028061111105, "V_oc": 1.9477250129969697, "Unit": "Monomer", "fold": 4, "D_lumo": 0.3681700529096892, "dip": 5.2901785771266265}

data:
  {"Val10": [-3.367028061111105, -2.1948159739534128, -1.3211127914830298, -1.2131652231243648, -0.8685602305117781, -0.8015113753477371, -0.6663796323507294, -0.5554932343014329, -0.2403309613672115, 0.3089580769206657], "Occ10": [-7.533608277776193, -7.351863430519445, -6.903583057154018, -6.593835850038646, -6.582978507014923, -6.306538036393377, -6.131242287624403, -6.042070575622551, -5.972164524925952, -5.931673982521694], "dipole": [-4.3013245702136, -1.0729464764562, -2.8867598061193998]}


unique_id: 8609cd6d399a7ea499dcebdbfc356ace
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.22804885969295322, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c([se]1)c1c([GeH2]2)cc[se]1\t\n", "E_homo_TB": -4.703787399558147, "DeltaU": 0.7459457250859787, "E_lumo_TB": -3.159105860498915, "Name": "A4---NCH3-D6-Se_Se-Ge-p1", "InChI": "InChI=1S/C14H10GeN4Se2/c1-19-17-9-2-4-16-12(11(9)18-19)10-6-8-14(21-10)13-7(15-8)3-5-20-13/h2-6H,15H2,1H3\n", "D_homo": -0.39837469139673587, "E_homo": -5.5005367823516185, "KS_gap": 3.036572989231189, "E_gap": 1.5446815390592317, "Energy": -207865.01428170927, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc2c([se]1)c1c([GeH2]2)cc[se]1\t\n", "E_lumo": -2.4639637931204295, "Unit": "Monomer", "fold": 4, "D_lumo": 0.3475710336892428, "dip": 3.1858356136777863}

data:
  {"Val10": [-2.4639637931204295, -1.5038916714087043, -0.6933461159008774, -0.3111077764165907, -0.10416518570127781, 0.22743276439166143, 0.23918808315418805, 0.7005571331973347, 0.8876354121148595, 0.9498134291805386], "Occ10": [-8.738664507865296, -8.660377350273192, -8.336371376881052, -7.875818668418636, -7.8457500868617105, -7.341849640462477, -6.923773905584099, -6.8252414767898655, -6.613999487082702, -5.5005367823516185], "dipole": [-0.3384177210748, 3.165034224993, -0.13259094261379997]}


unique_id: f4175f2f0f54d69f72186fefcc686b4f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03817124221785794, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)n(cc3)C)c2cc(c(c(c2)SC)SC)SC)n1C\t\n", "E_homo_TB": -4.858266438018479, "DeltaU": 0.32591077041384686, "E_lumo_TB": -2.737302165735199, "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_H_H-NCH3_NCH3-p1", "InChI": "InChI=1S/C36H36N6S6/c1-40-13-11-21-29(19-14-25(43-4)35(47-8)26(15-19)44-5)34-22(18-24(41(34)2)32-31-23(10-12-37-32)38-42(3)39-31)30(33(21)40)20-16-27(45-6)36(48-9)28(17-20)46-7/h10-18H,1-9H3\n", "D_homo": -0.05251797502702882, "E_homo": -4.963302388072536, "KS_gap": 2.7727858131109735, "E_gap": 2.1209642722832798, "Energy": -111887.44396313804, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2cc(n(c2c(c2c1n(C)cc2)c1cc(SC)c(c(c1)SC)SC)C)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.190516574961563, "Unit": "Monomer", "fold": 0, "D_lumo": 0.27339279538681804, "dip": 3.1002004466245747}

data:
  {"Val10": [-2.190516574961563, -1.2937381371425163, -1.0919112869997845, -0.8645873681522205, -0.6989788728079214, -0.5535340145076785, -0.11110408913749145, 0.18933682395754728, 0.21077939614474867, 0.4301031675011487], "Occ10": [-7.020945765077114, -6.597591021310009, -6.519358286489952, -6.444826300169211, -6.06193488742034, -6.006151546070387, -5.937987024079346, -5.860869956086289, -5.66951948956294, -4.963302388072536], "dipole": [1.3449519329954, 2.6851106413839996, -0.7697583716398]}


unique_id: 9b130df2f1093fd57671030247bf856d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04204879809602759, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)occ3OC)c2cc(c(c(c2)SC)SC)SC)o1)OC\t\n", "E_opt": 1.9571843820740469, "Energy": -116531.90308796444, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2occ(c2c(c2c1c(OC)c(o2)c1nccc2c1non2)c1cc(SC)c(c(c1)SC)SC)OC\t\n", "Name": "A4---O-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_OCH3_OCH3-O_O-p1", "E_lumo": -3.147867558070851, "InChI": "InChI=1S/C35H31N3O5S6/c1-39-19-15-41-30-25(17-13-22(46-5)35(49-8)23(14-17)47-6)27-31(24(26(19)30)16-11-20(44-3)34(48-7)21(12-16)45-4)42-33(32(27)40-2)29-28-18(9-10-36-29)37-43-38-28/h9-15H,1-8H3\n", "E_homo": -5.717329894807753, "fold": 3, "KS_gap": 2.5694623367369016, "Unit": "Monomer", "dip": 5.409799851973145}

data:
  {"Val10": [-3.147867558070851, -1.9695873318297255, -1.209110726606734, -1.0912037909631507, -1.0567813876423264, -0.6240931384688627, -0.4716005311883087, -0.2898284725455355, 0.024599092966027986, 0.25241281676203053], "Occ10": [-7.2094934588399555, -6.919909888768638, -6.615115153909701, -6.5615631462137465, -6.460010253570808, -6.328878584319383, -6.060601529505146, -5.9787496803438485, -5.8555365244255135, -5.717329894807753], "dipole": [0.4076556446386, -1.1652967505726, -5.267051812627999]}


unique_id: 67388141a19e82221a1486ecdac48ba8
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.2304432438054819, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c([se]1)c1c([SiH2]2)cc[se]1\t\n", "E_homo_TB": -4.733692712798924, "DeltaU": 0.7431973750975183, "E_lumo_TB": -3.178861326752605, "Name": "A4---NCH3-D6-Se_Se-Si-p1", "InChI": "InChI=1S/C14H10N4Se2Si/c1-18-16-7-2-4-15-12(11(7)17-18)8-6-10-14(20-8)13-9(21-10)3-5-19-13/h2-6H,21H2,1H3\n", "D_homo": -0.3954086503200811, "E_homo": -5.5245100134390865, "KS_gap": 3.041226136241356, "E_gap": 1.5548313860463194, "Energy": -159224.00212922305, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc2c([se]1)c1c([SiH2]2)cc[se]1\t\n", "E_lumo": -2.4832838771977306, "Unit": "Monomer", "fold": 4, "D_lumo": 0.34778872477743716, "dip": 2.943752108957635}

data:
  {"Val10": [-2.4832838771977306, -1.5598382810748035, -0.7025707757631379, -0.33301294216620636, -0.11861443168021682, 0.15415250182804044, 0.1894184581156204, 0.6458078245163078, 0.9387656064546456, 1.059284835156568], "Occ10": [-8.834720700531314, -8.669329896275208, -8.54777663490436, -7.900717086630931, -7.856335316025189, -7.3670745953070655, -6.93942045254811, -6.862330595941078, -6.652503598307182, -5.5245100134390865], "dipole": [-0.4108673948842, 2.911763215696, -0.136012641079]}


unique_id: 843e0248685adaff106f9ca26f6c2d0c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.21340971441957593, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(s1)c1c([GeH2]2)ccs1\t\n", "E_homo_TB": -4.715896466338989, "DeltaU": 0.7439320825201765, "E_lumo_TB": -3.071811734132745, "Name": "A4---NCH3-D6-S_O-Ge-p1", "InChI": "InChI=1S/C14H10GeN4S2/c1-19-17-9-2-4-16-12(11(9)18-19)10-6-8-14(21-10)13-7(15-8)3-5-20-13/h2-6H,15H2,1H3\n", "D_homo": -0.40637483888790094, "E_homo": -5.5286461441147905, "KS_gap": 3.1319488972465965, "E_gap": 1.6440847322062435, "Energy": -98836.23188087868, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc2c(s1)c1c([GeH2]2)ccs1\t\n", "E_lumo": -2.396697246868194, "Unit": "Monomer", "fold": 2, "D_lumo": 0.33755724363227557, "dip": 3.4905987203875473}

data:
  {"Val10": [-2.396697246868194, -1.4307746771612297, -0.2547802073461505, -0.08394712588517295, 0.012517237571208933, 0.23812683909923774, 0.33233265751559715, 0.9224931976120739, 0.9781132706458805, 1.1391230417520617], "Occ10": [-8.957498474273256, -8.659778699780656, -8.554225733392135, -7.918186796458576, -7.835491394330524, -7.311563367817357, -7.18048612133798, -7.053272891674063, -6.864752409297247, -5.5286461441147905], "dipole": [-0.1860929166916, 3.4813639191531998, -0.17249381306779998]}


unique_id: 3eed1ee5c16ff5f865bd0badb895fee9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.21443201562806785, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(s1)c1c([SiH2]2)ccs1\t\n", "E_homo_TB": -4.750400503817886, "DeltaU": 0.7423810335167871, "E_lumo_TB": -3.0960570790804556, "Name": "A4---NCH3-D6-S_O-Si-p1", "InChI": "InChI=1S/C14H10N4S2Si/c1-18-16-7-2-4-15-12(11(7)17-18)8-6-10-14(20-8)13-9(21-10)3-5-19-13/h2-6H,21H2,1H3\n", "D_homo": -0.40275572454666, "E_homo": -5.555911952911206, "KS_gap": 3.1391054917710046, "E_gap": 1.6543434247374305, "Energy": -50195.22360329384, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc2c(s1)c1c([SiH2]2)ccs1\t\n", "E_lumo": -2.4168064611402014, "Unit": "Monomer", "fold": 2, "D_lumo": 0.3396253089701271, "dip": 3.2496831613856956}

data:
  {"Val10": [-2.4168064611402014, -1.4944221090722247, -0.28612772404622155, -0.10498152728200882, 0.007292651454530422, 0.1600845839813525, 0.2660729325462629, 0.92115983969688, 1.097516832520804, 1.1102245497941836], "Occ10": [-9.059813285724879, -8.802339151162316, -8.664377424018774, -7.9482825894015265, -7.847736518041489, -7.3355093875188, -7.220541281565847, -7.0870150103442775, -6.8898413072117135, -5.555911952911206], "dipole": [-0.2881160593856, 3.2339635805923996, -0.13751125452059998]}


unique_id: 50647e639994259cf4eeb03f5315e87d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1614275492282436, "SMILES": "c1(nccc2c1non2)c1cc(c(s1)c1c(ccs1)F)F\t\n", "E_homo_TB": -5.518196971881434, "DeltaU": 0.6565563219959327, "E_lumo_TB": -4.127205341087829, "Name": "A4---O-D3-F_F-S_S-p1", "InChI": "InChI=1S/C13H5F2N3OS2/c14-6-2-4-20-12(6)13-7(15)5-9(21-13)11-10-8(1-3-16-11)17-19-18-10/h1-5H\n", "D_homo": -0.28724339087322015, "E_homo": -6.092683753627874, "KS_gap": 2.70410427478547, "E_gap": 1.3909916307936045, "Energy": -47188.77974367462, "CAN_SMILES": "Fc1cc(sc1c1sccc1F)c1nccc2c1non2\t\n", "E_lumo": -3.388579478842404, "Unit": "Monomer", "fold": 2, "D_lumo": 0.3693129311227126, "dip": 2.5298742065329822}

data:
  {"Val10": [-3.388579478842404, -1.948063125484451, -0.9755554003595901, -0.6186236498779649, -0.13638346675412863, 0.02016363704405613, 0.17831621261767855, 1.0617338598987611, 1.1094082082134524, 1.3462561121695449], "Occ10": [-9.876835151106505, -9.691307921192369, -9.255054980449714, -9.10487534098123, -8.574226102120045, -8.004855060946186, -7.574779104831061, -7.474015342382828, -7.416299992625146, -6.092683753627874], "dipole": [1.8512570608621997, -1.3296010580284001, -1.0978487245419999]}


unique_id: 2809e4b80cd73a3d55df579c252e9f95
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1297962152654359, "SMILES": "c1(nccc2c1non2)c1ccc(n1C)c1cccn1C\t\n", "E_homo_TB": -4.90063456605842, "DeltaU": 0.4533961139380063, "E_lumo_TB": -3.266400355592995, "Name": "A4---O-D3-H_H-NCH3_NCH3-p1", "InChI": "InChI=1S/C15H13N5O/c1-19-9-3-4-11(19)12-5-6-13(20(12)2)15-14-10(7-8-16-15)17-21-18-14/h3-9H,1-2H3\n", "D_homo": -0.2938557576771412, "E_homo": -5.488346081412702, "KS_gap": 2.5410264383414374, "E_gap": 1.6342342104654248, "Energy": -25267.968263436556, "CAN_SMILES": "Cn1c(ccc1c1cccn1C)c1nccc2c1non2\t\n", "E_lumo": -2.947319643071265, "Unit": "Monomer", "fold": 0, "D_lumo": 0.15954035626086505, "dip": 4.158464819343216}

data:
  {"Val10": [-2.947319643071265, -0.9078534719309642, -0.37714981029773004, 0.018884701900910867, 0.820695402494916, 0.9663851632693782, 1.1024420933912145, 1.3717803922604015, 1.547212197959497, 1.6097983858155418], "Occ10": [-9.624612814046646, -9.535277833728648, -9.07850750792362, -8.798094174942515, -7.672604037588662, -7.590561708725193, -7.029762254149009, -6.865595962264001, -6.739933781603473, -5.488346081412702], "dipole": [2.8061264727137996, -3.0591605912835997, -0.2449905091782]}


unique_id: ac63f97e01a5e7bfd1066721c8eb5eaf
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0973153318535106, "SMILES": "c1(nccc2c1non2)c1cc(c(s1)c1c(ccs1)C)C\t\n", "E_homo_TB": -5.2945193787611355, "DeltaU": 0.6266782201411769, "E_lumo_TB": -3.628719960507445, "Name": "A4---O-D3-CH3_CH3-S_S-p1", "InChI": "InChI=1S/C15H11N3OS2/c1-8-4-6-20-14(8)15-9(2)7-11(21-15)13-12-10(3-5-16-13)17-19-18-12/h3-7H,1-2H3\n", "D_homo": -0.4052591720609007, "E_homo": -6.105037722882937, "KS_gap": 2.9191558585360444, "E_gap": 1.6657994182536906, "Energy": -43926.56839864379, "CAN_SMILES": "Cc1cc(sc1c1sccc1C)c1nccc2c1non2\t\n", "E_lumo": -3.1858818643468925, "Unit": "Monomer", "fold": 1, "D_lumo": 0.22141904808027624, "dip": 3.195931967485417}

data:
  {"Val10": [-3.1858818643468925, -1.5059597367465565, -0.8143823609372629, -0.5106760815193, -0.004707569782215533, 0.20125541103622013, 0.4117354819347008, 0.9162073674404451, 1.1997227984283274, 1.2992892598914871], "Occ10": [-9.60270764829703, -9.482841492859693, -9.095623469732946, -8.963267288110425, -7.915764983102407, -7.825613661203678, -7.123042885440541, -7.035204531353883, -6.933787695641065, -6.105037722882937], "dipole": [2.0129520118744, -2.4427312678715998, -0.44166649369]}


unique_id: 2b22df0c56a5d84973e2c641eea3e379
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.137376565372788, "SMILES": "c1(nccc2c1non2)c1cc(c(o1)c1c(cco1)F)F\t\n", "E_homo_TB": -5.399310426340972, "DeltaU": 0.6518215408276928, "E_lumo_TB": -3.992427346109137, "Name": "A4---O-D3-F_F-O_O-p1", "InChI": "InChI=1S/C13H5F2N3O3/c14-6-2-4-19-12(6)13-7(15)5-9(20-13)11-10-8(1-3-16-11)17-21-18-10/h1-5H\n", "D_homo": -0.29230470867375313, "E_homo": -5.983919843688478, "KS_gap": 2.7105261618872207, "E_gap": 1.406883080231835, "Energy": -29611.42155590949, "CAN_SMILES": "Fc1cc(oc1c1occc1F)c1nccc2c1non2\t\n", "E_lumo": -3.2733936818012577, "Unit": "Monomer", "fold": 0, "D_lumo": 0.3595168321539397, "dip": 2.3514642995960684}

data:
  {"Val10": [-3.2733936818012577, -1.6445473257686587, -0.7514424250629015, -0.5174789280253919, 0.4726345638572346, 0.9188196604987843, 1.2833161762951837, 1.3819574506335148, 1.5042726308130454, 1.6163835412334386], "Occ10": [-9.88820951046469, -9.693403197916245, -9.150399989799997, -9.011431441373555, -8.575613882807287, -8.41835928297247, -8.310520560157903, -8.011848387154448, -7.4451168504249505, -5.983919843688478], "dipole": [1.7231522999384, -1.2975031270166, -0.9362778107346]}


unique_id: 543c833cf1920848a7898ace2b70bd5e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07630341467444901, "SMILES": "c1(nccc2c1non2)c1cc(c(o1)c1c(cco1)SC)SC\t\n", "E_homo_TB": -5.033208438769136, "DeltaU": 0.522812359686168, "E_lumo_TB": -3.702299548317334, "Name": "A4---O-D3-SCH3_SCH3-O_O-p1", "InChI": "InChI=1S/C15H11N3O3S2/c1-22-10-4-6-19-14(10)15-11(23-2)7-9(20-15)13-12-8(3-5-16-13)17-21-18-12/h3-7H,1-2H3\n", "D_homo": -0.2702090632219667, "E_homo": -5.573626565213069, "KS_gap": 2.3765336098241376, "E_gap": 1.3309088904518016, "Energy": -48020.87145967397, "CAN_SMILES": "CSc1cc(oc1c1occc1SC)c1nccc2c1non2\t\n", "E_lumo": -3.1970929553889316, "Unit": "Monomer", "fold": 3, "D_lumo": 0.2526032964642013, "dip": 3.7724862964378945}

data:
  {"Val10": [-3.1970929553889316, -1.5961382700313094, -0.6806111872414735, -0.4465932674319152, 0.3050396373331568, 0.49935614493316327, 0.9102480739011087, 1.112347037904084, 1.3371675092374065, 1.3871276139781445], "Occ10": [-9.127025409205066, -9.090752631634585, -8.935157926347253, -8.32820796107374, -7.9315475869965395, -7.904064087111928, -7.346339519156499, -6.769267655737742, -6.272931974653283, -5.573626565213069], "dipole": [1.3231234183473999, -1.6294094031886, -3.1346486682613994]}


unique_id: b952d8cb664308516bebce542ac30c76
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.402902479626309, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2F)occ3F)F)o1)F\t\n", "E_homo_TB": -6.118180822332707, "DeltaU": 0.5747588956066849, "E_lumo_TB": -4.280078907772724, "Name": "A4---O-D8-F_F_F_F-O_O-p1", "InChI": "InChI=1S/C15H3F4N3O3/c16-4-3-23-13-6(4)8(17)14-7(9(13)18)10(19)15(24-14)12-11-5(1-2-20-12)21-25-22-11/h1-3H\n", "D_homo": -0.19992205312102573, "E_homo": -6.518024928574759, "KS_gap": 2.987619705773353, "E_gap": 1.8381019145599833, "Energy": -37088.60016477374, "CAN_SMILES": "Fc1c(oc2c1c(F)c1occ(c1c2F)F)c1nccc2c1non2\t\n", "E_lumo": -3.530405222801406, "Unit": "Monomer", "fold": 0, "D_lumo": 0.3748368424856592, "dip": 2.083336223293879}

data:
  {"Val10": [-3.530405222801406, -2.0938617318030106, -0.9117447001324489, -0.7997698466421777, -0.6503793373684015, 0.2783452676432525, 0.49015869645692717, 0.5807726119180701, 1.0701966009523394, 1.2793705253216503], "Occ10": [-10.039668085076318, -10.002225217906789, -9.437997128691535, -9.245177247322868, -9.131215962652817, -8.400535825126509, -8.170790092922777, -7.820307440928927, -7.29164463324752, -6.518024928574759], "dipole": [0.9777730850576, -1.794719225362, 0.4040204395094]}


unique_id: a9d7347df759961b6638fa2c84be93ec
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.2588034756050148, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2F)scc3)F)s1\t\n", "E_homo_TB": -5.919973086531215, "DeltaU": 0.44052512834848123, "E_lumo_TB": -4.2136559144872425, "Name": "A4---O-D8-F_F_H_H-S_S-p1", "InChI": "InChI=1S/C15H5F2N3OS2/c16-10-6-2-4-22-14(6)11(17)7-5-9(23-15(7)10)13-12-8(1-3-18-13)19-21-20-12/h1-5H\n", "D_homo": -0.08362058925288096, "E_homo": -6.087214265036977, "KS_gap": 2.5873674287409347, "E_gap": 1.7063171720439723, "Energy": -49264.0437285269, "CAN_SMILES": "Fc1c2cc(sc2c(c2c1scc2)F)c1nccc2c1non2\t\n", "E_lumo": -3.499846836296042, "Unit": "Monomer", "fold": 0, "D_lumo": 0.35690453909560027, "dip": 2.179617540395818}

data:
  {"Val10": [-3.499846836296042, -1.964961396205583, -0.8553354969039356, -0.8287499727581288, -0.6855636594979083, -0.12993436826635357, 0.21869790947783954, 0.35206091238326337, 1.0178418942414567, 1.0240460902550124], "Occ10": [-9.872399695184534, -9.456772985048348, -9.246075223061673, -8.93058641349516, -8.507775897448541, -8.14072151136585, -7.906404266310025, -7.594044766136313, -6.836506990603953, -6.087214265036977], "dipole": [1.0129770296814, -1.9297738823736, -0.024143791079399998]}


unique_id: 9777719ea320516520af5777a90f7a5a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.15253905970185258, "SMILES": "c1(nccc2c1non2)c1c(c2c(cc3c(c2)n(cc3F)C)n1C)F\t\n", "E_opt": 1.7184561713438598, "E_homo_TB": -5.272314887765251, "DeltaU": 0.2643858266127519, "KS_gap": 2.2388439965408393, "Name": "A4---O-D8-H_H_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C17H11F2N5O/c1-23-7-10(18)8-5-13-9(6-12(8)23)14(19)17(24(13)2)16-15-11(3-4-20-16)21-25-22-15/h3-7H,1-2H3\n", "D_homo": -0.028381475623414865, "E_homo": -5.329077839012081, "E_lumo_TB": -3.5622425444499157, "E_gap": 1.7100723433153355, "Energy": -32745.39575307966, "CAN_SMILES": "Fc1cn(c2c1cc1n(C)c(c(c1c2)F)c1nccc2c1non2)C\t\n", "E_lumo": -3.0902338424712417, "V_oc": 1.4723148877652512, "Unit": "Monomer", "fold": 0, "D_lumo": 0.23600435098933703, "dip": 3.0219359652845155}

data:
  {"Val10": [-3.0902338424712417, -1.4933608650172743, -0.5418059071311763, -0.34490431785885484, 0.4583485861944419, 0.6701620150081165, 0.8738664507865296, 1.258825928873253, 1.3158609939803267, 1.491183954135325], "Occ10": [-9.644858085248774, -9.08816754996227, -8.88367398398915, -8.728569083650257, -8.277431514752273, -7.859791162050283, -7.548901076721888, -6.687905611524884, -6.201121126934978, -5.329077839012081], "dipole": [2.548077489286, -1.4365920432793997, 0.7586839843177999]}


unique_id: cfe795a7652072b2c5ee4fc9c167b2b9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.11035548312315266, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2SC)scc3F)SC)s1)F\t\n", "E_opt": 1.9421065530768828, "E_homo_TB": -5.826175438905222, "DeltaU": 0.3740205009049271, "KS_gap": 2.589489916850835, "Name": "A4---O-D8-SCH3_SCH3_F_F-S_S-p1", "InChI": "InChI=1S/C17H9F2N3OS4/c1-24-13-8-6(18)5-26-15(8)14(25-2)9-10(19)17(27-16(9)13)12-11-7(3-4-20-12)21-23-22-11/h3-5H,1-2H3\n", "D_homo": -0.07733475908125165, "E_homo": -5.980844957067725, "E_lumo_TB": -3.9847265238642406, "E_gap": 1.841448915040981, "Energy": -73075.39975546635, "CAN_SMILES": "CSc1c2sc(c(c2c(c2c1c(F)cs2)SC)F)c1nccc2c1non2\t\n", "E_lumo": -3.3913550402168897, "V_oc": 2.026175438905222, "Unit": "Monomer", "fold": 1, "D_lumo": 0.29668574182367546, "dip": 2.0235853769623025}

data:
  {"Val10": [-3.3913550402168897, -2.1618629854779043, -1.2138182963889497, -0.7992256189216903, -0.7085300693024742, -0.3008490838854042, 0.15379875380972366, 0.26985531520364997, 0.5228395710721921, 0.8402603890464361], "Occ10": [-9.112086358277688, -8.838965676751114, -8.396236426134658, -8.083115007152266, -7.823600018637874, -7.261657685848667, -6.871310353329119, -6.7954722204792075, -6.7128856638952525, -5.980844957067725], "dipole": [0.997208291672, -1.7526617168237997, -0.1692640164256]}


unique_id: 9c14ca7e397fb5c4f6df27367f2f8b59
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07349282486017863, "SMILES": "c1(nccc2c1non2)c1cc(c(n1C)c1c(ccn1C)OC)OC\t\n", "E_opt": 1.608954832845484, "E_homo_TB": -4.441496849669272, "DeltaU": 0.4437360718993557, "KS_gap": 2.2635519350509643, "Name": "A4---O-D3-OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C17H17N5O3/c1-21-8-6-12(23-3)16(21)17-13(24-4)9-11(22(17)2)15-14-10(5-7-18-15)19-25-20-14/h5-9H,1-4H3\n", "D_homo": -0.2916788467951914, "E_homo": -5.0248545432596545, "E_lumo_TB": -3.065417058417019, "E_gap": 1.3760797912522529, "Energy": -31502.55040453956, "CAN_SMILES": "COc1cc(n(c1c1c(OC)ccn1C)C)c1nccc2c1non2\t\n", "E_lumo": -2.7613026082086902, "V_oc": 0.6414968496692717, "Unit": "Monomer", "fold": 4, "D_lumo": 0.1520572251041643, "dip": 4.484374467776427}

data:
  {"Val10": [-2.7613026082086902, -0.7334284875147703, -0.18506463635172163, 0.3285502748582101, 0.8376208846020725, 1.069053722739316, 1.1477218397357616, 1.3278340038310483, 1.3805424585602477, 1.628193282768014], "Occ10": [-9.012111726024163, -8.924273371937506, -8.841550758423429, -8.605111025257703, -7.467022016174566, -7.3757550274488395, -6.5852370520549455, -6.346647619393294, -6.101581876857843, -5.0248545432596545], "dipole": [3.9198880522633996, -2.046608795708, -0.7453083001674]}


unique_id: 4e44b51400e8ed91b2e7e9bdb517c419
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.6543960652155981, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2F)scc3F)F)s1)F\t\n", "E_homo_TB": -6.116548139171245, "DeltaU": 0.4560900411544191, "E_lumo_TB": -4.2905552913921055, "Name": "A4---O-D8-F_F_F_F-S_S-p1", "InChI": "InChI=1S/C15H3F4N3OS2/c16-4-3-24-13-6(4)8(17)14-7(9(13)18)10(19)15(25-14)12-11-5(1-2-20-12)21-23-22-11/h1-3H\n", "D_homo": -0.07777014125764126, "E_homo": -6.272088421686528, "KS_gap": 2.738172930087978, "E_gap": 1.8259928477791396, "Energy": -54666.242774109014, "CAN_SMILES": "Fc1c(sc2c1c(F)c1scc(c1c2F)F)c1nccc2c1non2\t\n", "E_lumo": -3.53391549159855, "Unit": "Monomer", "fold": 3, "D_lumo": 0.37831989989677783, "dip": 1.8727478067048937}

data:
  {"Val10": [-3.53391549159855, -2.1933193477220727, -1.1131089567127663, -0.9777595226275637, -0.8113346857025336, -0.45451178076500603, -0.3176657204484632, 0.3011484091316723, 0.6352770181248776, 0.8475258291149421], "Occ10": [-9.94023768054328, -9.363519565142841, -9.274293430368942, -9.108712146410667, -8.637764688486943, -8.250492242588148, -8.090979097713307, -7.575132852849377, -7.084838099462329, -6.272088421686528], "dipole": [0.8211824683625999, -1.6781285738182001, 0.12933750773379998]}


unique_id: 1a22869c674fb1136df6f50ece577bd0
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1527565313205505, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2F)scc3SC)F)s1)SC\t\n", "E_opt": 2.1989031241391785, "E_homo_TB": -6.043022974133405, "DeltaU": 0.17058817898675827, "KS_gap": 2.6123474811113043, "Name": "A4---O-D8-F_F_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C17H9F2N3OS4/c1-24-7-5-26-14-8(7)10(18)15-9(11(14)19)16(25-2)17(27-15)13-12-6(3-4-20-13)21-23-22-12/h3-5H,1-2H3\n", "D_homo": 0.008272261351407906, "E_homo": -6.026478451430589, "E_lumo_TB": -3.771851850995617, "E_gap": 2.271171123137788, "Energy": -73075.46667098573, "CAN_SMILES": "CSc1c2c(F)c3scc(c3c(c2sc1c1nccc2c1non2)F)SC\t\n", "E_lumo": -3.4141309703192846, "V_oc": 2.243022974133405, "Unit": "Monomer", "fold": 4, "D_lumo": 0.17886044033816617, "dip": 1.8462767656388197}

data:
  {"Val10": [-3.4141309703192846, -1.9932884490569494, -1.0864962211809353, -0.8382195350946086, -0.8238519232737427, -0.3497479445711922, -0.18054754627167666, 0.010095424215040248, 0.12846495342103775, 0.801865123366054], "Occ10": [-9.203516615319563, -8.844598433658158, -8.402984849868703, -8.159007562774226, -7.83821253293296, -7.593772652276068, -7.006169982465883, -6.704014752051309, -6.501997422206406, -6.026478451430589], "dipole": [0.2513489409718, -1.4651500846369998, 1.0949414754671998]}


unique_id: 3e5e6b4154b3e55bdd0dac0fab175754
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.4565335022976903, "SMILES": "c1(nccc2c1non2)c1c(c2c(cc3c(c2)occ3F)o1)F\t\n", "E_homo_TB": -5.76024225056818, "DeltaU": 0.6251815939098373, "E_lumo_TB": -4.033951921182322, "Name": "A4---O-D8-H_H_F_F-O_O-p1", "InChI": "InChI=1S/C15H5F2N3O3/c16-8-5-21-10-4-7-11(3-6(8)10)22-15(12(7)17)14-13-9(1-2-18-14)19-23-20-13/h1-5H\n", "D_homo": -0.2922502859017042, "E_homo": -6.344742822371589, "KS_gap": 2.9766535172055333, "E_gap": 1.7262903293858587, "Energy": -31686.32643482155, "CAN_SMILES": "Fc1c2cc3occ(c3cc2oc1c1nccc2c1non2)F\t\n", "E_lumo": -3.3680893051660554, "Unit": "Monomer", "fold": 2, "D_lumo": 0.3329313080081331, "dip": 2.4276941833219485}

data:
  {"Val10": [-3.3680893051660554, -1.9640089976947304, -0.8012664728735178, -0.6527739393385458, -0.3533942702984574, 0.7335645444448922, 1.0460601015487254, 1.1354222932527476, 1.3809506293506133, 1.4625575760376905], "Occ10": [-9.900808382193972, -9.861460718002737, -9.295545522853972, -9.097446632596577, -9.08748726531166, -8.168368279566607, -7.990269758037123, -7.528819073835905, -7.0890830756821295, -6.344742822371589], "dipole": [1.5880813757524, -1.7998507563614, 0.3636397208074]}


unique_id: 2163f9bf943f0f7dd5659d0cee4b2b66
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.28599166556027555, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c([se]1)c1c(C2)cc[se]1\t\n", "E_homo_TB": -4.5022870860477076, "DeltaU": 0.7647760042148404, "E_lumo_TB": -3.0508317555079576, "Name": "A4---NCH3-D6-Se_Se-C-p1", "InChI": "InChI=1S/C15H10N4Se2/c1-19-17-10-2-4-16-13(12(10)18-19)11-7-9-6-8-3-5-20-14(8)15(9)21-11/h2-5,7H,6H2,1H3\n", "D_homo": -0.4103749126334817, "E_homo": -5.323036911314671, "KS_gap": 2.9810073389694307, "E_gap": 1.45145533053975, "Energy": -152383.0127893156, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc2c([se]1)c1c(C2)cc[se]1\t\n", "E_lumo": -2.3420295723452402, "Unit": "Monomer", "fold": 1, "D_lumo": 0.3544010915813587, "dip": 3.9944456311160215}

data:
  {"Val10": [-2.3420295723452402, -1.2276416804893282, -0.4811245162968372, -0.21483389266237937, -0.03066723204946188, 0.4473279748545731, 0.5256151324466777, 0.9353097604295508, 1.1818721291963425, 1.184511633640706], "Occ10": [-9.033227761579072, -8.944709122841806, -8.610362822760406, -7.80512348752733, -7.785585712361834, -7.308434058424554, -6.828207517866521, -6.717810924765663, -6.500310316272897, -5.323036911314671], "dipole": [0.30256741044319996, 3.9799637440209996, -0.15471734989299998]}


unique_id: 2c23e9de0dbbefd9d031dd0eb1fc708b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09405880340531722, "SMILES": "c1(nccc2c1non2)c1cc(c(n1C)c1c(ccn1C)C)C\t\n", "E_opt": 1.8785951781064796, "E_homo_TB": -4.929669114946418, "DeltaU": 0.4431646327928451, "KS_gap": 2.6219803117639304, "Name": "A4---O-D3-CH3_CH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C17H17N5O/c1-10-6-8-21(3)16(10)17-11(2)9-13(22(17)4)15-14-12(5-7-18-15)19-23-20-14/h5-9H,1-4H3\n", "D_homo": -0.31815552539690195, "E_homo": -5.565980165740222, "E_lumo_TB": -3.194018068768178, "E_gap": 1.7356510461782402, "Energy": -27408.393270009223, "CAN_SMILES": "Cc1cc(n(c1c1c(C)ccn1C)C)c1nccc2c1non2\t\n", "E_lumo": -2.9439998539762917, "V_oc": 1.1296691149464182, "Unit": "Monomer", "fold": 3, "D_lumo": 0.12500910739594318, "dip": 3.771570986555}

data:
  {"Val10": [-2.9439998539762917, -0.8092938317507062, -0.3781294201946072, 0.25907960633800053, 0.5851264336819688, 0.9148195867532024, 1.1409462046156942, 1.2067705474086385, 1.5339602529656302, 1.6554318801784056], "Occ10": [-9.579333067702098, -9.497073047750437, -9.080847687121715, -8.802148671460145, -7.621364997704777, -7.535757977272119, -6.712341436174765, -6.490378160374002, -6.358593417857991, -5.565980165740222], "dipole": [2.4340237544248, -2.8492504978735997, -0.42667044646459995]}


unique_id: 3653f93e8131ecf5e01402a3993ab6fc
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1299640433552846, "SMILES": "c1(nccc2c1non2)c1cc(c(n1C)c1c(ccn1C)F)F\t\n", "E_homo_TB": -5.208857935556427, "DeltaU": 0.4489606580160346, "E_lumo_TB": -3.500635966490748, "Name": "A4---O-D3-F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C15H11F2N5O/c1-21-6-4-8(16)14(21)15-9(17)7-11(22(15)2)13-12-10(3-5-18-13)19-23-20-12/h3-7H,1-2H3\n", "D_homo": -0.2499093692477885, "E_homo": -5.708676674052004, "KS_gap": 2.6061432850977484, "E_gap": 1.7082219690656792, "Energy": -30670.52326388039, "CAN_SMILES": "Fc1cc(n(c1c1c(F)ccn1C)C)c1nccc2c1non2\t\n", "E_lumo": -3.1025333889542557, "Unit": "Monomer", "fold": 1, "D_lumo": 0.19905128876824607, "dip": 4.495713199628904}

data:
  {"Val10": [-3.1025333889542557, -1.0701966009523394, -0.52830905966309, -0.05624593491236709, 0.6456173448141372, 0.8263281594019601, 1.1176804695648601, 1.1968383915097445, 1.4479994845146542, 1.570178607764063], "Occ10": [-9.741648985337449, -9.665647584171392, -9.200115192066516, -8.941470967904907, -7.85565503137458, -7.757503561984686, -7.070797024273755, -6.9893261345168, -6.874738987968189, -5.708676674052004], "dipole": [1.9973362869742, -3.9750538532728, 0.6488696276099999]}


unique_id: d19495efafe545fb7981a44876731e7e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1444411244608715, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2C)scc3C)C)s1)C\t\n", "E_opt": 1.8916403165567317, "E_homo_TB": -5.500264668491375, "DeltaU": 0.14530880137012137, "KS_gap": 2.3138113650379712, "Name": "A4---O-D8-CH3_CH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C19H15N3OS2/c1-8-7-24-17-10(3)14-11(4)19(25-18(14)9(2)13(8)17)16-15-12(5-6-20-16)21-23-22-15/h5-7H,1-4H3\n", "D_homo": -0.007809667788993835, "E_homo": -5.515884004069362, "E_lumo_TB": -3.4770709061936462, "E_gap": 2.0231937622977285, "Energy": -48141.721252293304, "CAN_SMILES": "Cc1c(sc2c1c(C)c1scc(c1c2C)C)c1nccc2c1non2\t\n", "E_lumo": -3.202072639031391, "V_oc": 1.7002646684913747, "Unit": "Monomer", "fold": 4, "D_lumo": 0.13749913358112753, "dip": 2.6788990082049873}

data:
  {"Val10": [-3.202072639031391, -1.558613768703707, -0.6563930536797866, -0.5087984958836187, -0.2877604072076836, 0.4346746803532423, 0.47581829602208564, 0.590840824747086, 0.8388726083591934, 0.9990388264986189], "Occ10": [-9.232061359259124, -9.063894993628534, -8.953117441123336, -8.395828255344293, -7.915438446470114, -7.7837353381121765, -7.492600719037471, -6.811581361005633, -6.339354967938764, -5.515884004069362], "dipole": [1.6692136538978, -1.9104789801384, 0.8604044050631999]}


unique_id: 174c35597d25875bb88facf87b7975f9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.13139759397578163, "SMILES": "c1(nccc2c1non2)c1ccc(o1)c1ccco1\t\n", "Energy": -24209.18457765526, "CAN_SMILES": "c1coc(c1)c1ccc(o1)c1nccc2c1non2\t\n", "Name": "A4---O-D3-H_H-O_O-p1", "E_lumo": -3.1450375739243173, "InChI": "InChI=1S/C13H7N3O3/c1-2-9(17-7-1)10-3-4-11(18-10)13-12-8(5-6-14-13)15-19-16-12/h1-7H\n", "E_homo": -5.857631801149391, "fold": 0, "KS_gap": 2.7125942272250736, "Unit": "Monomer", "dip": 2.7732337206013606}

data:
  {"Val10": [-3.1450375739243173, -1.522830796081664, -0.6407192953297511, -0.406048302255608, 0.643304377002066, 1.4048150148939833, 1.4410605810784405, 1.5498517024038607, 1.7202494016884482, 1.9227565364817893], "Occ10": [-9.783962690605339, -9.636857937757611, -9.094779916766191, -8.92043656650807, -8.44826459621325, -8.413787770120376, -8.165674352350194, -7.85483868979385, -7.278174997165458, -5.857631801149391], "dipole": [2.0875171808796, -1.4913257474688, -1.0531119615451998]}


unique_id: 158252a3e9ee3b126700ebcfe5ed4ec3
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0737550870892239, "SMILES": "c1(nccc2c1non2)c1cc(c(o1)c1c(cco1)OC)OC\t\n", "E_homo_TB": -4.213220532310852, "DeltaU": 0.6698354783758247, "E_lumo_TB": -3.223732902306787, "Name": "A4---O-D3-OCH3_OCH3-O_O-p1", "InChI": "InChI=1S/C15H11N3O5/c1-19-9-4-6-21-14(9)15-11(20-2)7-10(22-15)13-12-8(3-5-16-13)17-23-18-12/h3-7H,1-2H3\n", "D_homo": -0.6046642088474652, "E_homo": -5.422548950005782, "KS_gap": 2.3291585867557143, "E_gap": 0.9894876300040649, "Energy": -30443.519889717918, "CAN_SMILES": "COc1cc(oc1c1occc1OC)c1nccc2c1non2\t\n", "E_lumo": -3.093390363250068, "Unit": "Monomer", "fold": 4, "D_lumo": 0.0651712695283595, "dip": 4.325575269532807}

data:
  {"Val10": [-3.093390363250068, -1.3225277835562967, -0.45592677283827315, -0.21717407186047497, 0.7083668009863281, 0.8640975632037817, 1.2703091337755361, 1.3112622697422087, 1.5103951926685282, 1.5352936108808242], "Occ10": [-9.580013352352708, -9.23116338352032, -9.007703481488216, -8.869469640484429, -8.186654330974983, -7.792878363816365, -7.471484683482562, -7.213493532585537, -6.977108222191859, -5.422548950005782], "dipole": [1.5221329798618, -3.7113177131699997, -1.6185899529904]}


unique_id: 33f92d345b35ad609243599c032f5f0b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0825108643143959, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2SC)scc3SC)SC)s1)SC\t\n", "E_opt": 2.323670050187502, "E_homo_TB": -5.971157703643051, "DeltaU": 0.09406976148623691, "KS_gap": 2.7300911484387407, "Name": "A4---O-D8-SCH3_SCH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C19H15N3OS6/c1-24-9-7-28-17-10(9)14(25-2)18-11(15(17)26-3)16(27-4)19(29-18)13-12-8(5-6-20-13)21-23-22-12/h5-7H,1-4H3\n", "D_homo": -0.01058522916347826, "E_homo": -5.992328161970008, "E_lumo_TB": -3.4292060781767844, "E_gap": 2.541951625466267, "Energy": -91484.37641785305, "CAN_SMILES": "CSc1csc2c1c(SC)c1c(c2SC)c(c(s1)c1nccc2c1non2)SC\t\n", "E_lumo": -3.262237013531267, "V_oc": 2.1711577036430514, "Unit": "Monomer", "fold": 2, "D_lumo": 0.08348453232275865, "dip": 2.0805665366698287}

data:
  {"Val10": [-3.262237013531267, -2.003002913867648, -1.0594481034727143, -0.8804243948184022, -0.6978632059809223, -0.345067586175001, -0.15600287607769742, 0.016517311316790916, 0.42996711057102677, 0.552391136294655], "Occ10": [-8.154789797940447, -7.999521629285409, -7.650372335206753, -7.284379193179014, -6.858439367739593, -6.802166221441202, -6.749212864237783, -6.257122159373126, -6.163487780063279, -5.992328161970008], "dipole": [0.5423084516076, -1.3205242288877999, 1.5135634832227998]}


unique_id: 97ea997f84bbe5c0b7627efc432dac82
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.14537502935851843, "SMILES": "c1(nccc2c1non2)c1ccc(s1)c1cccs1\t\n", "E_homo_TB": -5.307118250490417, "DeltaU": 0.6492908819274268, "E_lumo_TB": -3.870792450580216, "Name": "A4---O-D3-H_H-S_S-p1", "InChI": "InChI=1S/C13H7N3OS2/c1-2-9(18-7-1)10-3-4-11(19-10)13-12-8(5-6-14-13)15-17-16-12/h1-7H\n", "D_homo": -0.3378293574925193, "E_homo": -5.9827769654754555, "KS_gap": 2.7349075637650544, "E_gap": 1.4363257999102008, "Energy": -41786.19682706986, "CAN_SMILES": "c1csc(c1)c1ccc(s1)c1nccc2c1non2\t\n", "E_lumo": -3.247869401710401, "Unit": "Monomer", "fold": 3, "D_lumo": 0.3114615244349075, "dip": 2.898249591830282}

data:
  {"Val10": [-3.247869401710401, -1.859734966449355, -0.8341922499630022, -0.49505674594131327, 0.05719833342321995, 0.15801651864350058, 0.3737211756586597, 1.1936546593448936, 1.287125770338595, 1.4502580295546768], "Occ10": [-9.772289006000888, -9.622191000690476, -9.134916711152133, -8.988492242955012, -8.28502349145307, -7.8509202502063395, -7.519267877341352, -7.3603533829590475, -7.314121238103647, -5.9827769654754555], "dipole": [2.1760390771708, -1.6686369317303997, -0.9382725729953999]}


unique_id: dc52cf86478cdf42e75c0b706a089a49
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1257397635498818, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2C)n(cc3F)C)C)n1C)F\t\n", "E_homo_TB": -5.05748099510287, "DeltaU": 0.2589435494078791, "E_lumo_TB": -3.473125255220113, "Name": "A4---O-D8-CH3_CH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C19H15F2N5O/c1-8-12-10(20)7-25(3)17(12)9(2)13-14(21)19(26(4)18(8)13)16-15-11(5-6-22-16)23-27-24-15/h5-7H,1-4H3\n", "D_homo": -0.0383136315223096, "E_homo": -5.1341082581474895, "KS_gap": 2.1022428386985155, "E_gap": 1.5843557398827572, "Energy": -34885.45731893831, "CAN_SMILES": "Cn1c(c2nccc3c2non3)c(c2c1c(C)c1c(F)cn(c1c2C)C)F\t\n", "E_lumo": -3.031865419448974, "Unit": "Monomer", "fold": 4, "D_lumo": 0.22062991788556952, "dip": 3.1999183745612796}

data:
  {"Val10": [-3.031865419448974, -1.346854762662081, -0.4658045059651185, -0.25361011774710274, 0.21545975454093982, 0.6727198852944071, 0.793048634294159, 1.17381755893313, 1.3635353422950183, 1.4199445455235316], "Occ10": [-9.449698024682013, -9.033227761579072, -8.819101364953326, -8.418332071586445, -7.874893481293808, -7.776442686657647, -7.446831167744486, -6.627387489006691, -6.108248666433813, -5.1341082581474895], "dipole": [2.9416264436246, -1.2286787455269998, 0.2768754418752]}


unique_id: 19b497985e6901a1a96d448c8f08926a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07728313384926826, "SMILES": "c1(nccc2c1non2)c1cc(c(n1C)c1c(ccn1C)SC)SC\t\n", "E_opt": 1.8683500912666204, "E_homo_TB": -5.104311790450807, "DeltaU": 0.3215841600359721, "KS_gap": 2.500998489499593, "Name": "A4---O-D3-SCH3_SCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C17H17N5OS2/c1-21-8-6-12(24-3)16(21)17-13(25-4)9-11(22(17)2)15-14-10(5-7-18-15)19-23-20-14/h5-9H,1-4H3\n", "D_homo": -0.19929619124246578, "E_homo": -5.502904172935739, "E_lumo_TB": -3.2464816210231584, "E_gap": 1.8578301694276487, "Energy": -49079.80361077741, "CAN_SMILES": "CSc1cc(n(c1c1c(SC)ccn1C)C)c1nccc2c1non2\t\n", "E_lumo": -3.0019056834361457, "V_oc": 1.304311790450807, "Unit": "Monomer", "fold": 4, "D_lumo": 0.12228796879350634, "dip": 4.997179010389709}

data:
  {"Val10": [-3.0019056834361457, -0.9089147159859147, -0.44289251893260123, -0.0780150437318609, 0.3109989308724932, 0.6891555624531248, 0.786681169964457, 0.842546145472483, 1.2644858971663215, 1.3428002661444505], "Occ10": [-8.850258401951226, -8.79545467049815, -8.056420637462361, -7.720632133921669, -7.558479484602464, -6.763934224076966, -6.563794479867745, -6.2289855862239305, -6.052193211223616, -5.502904172935739], "dipole": [1.9898678747024, -3.819363523011, -2.534696467469]}


unique_id: d8775c26db4e28aa4898dcc4dba40f02
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.13248177869715533, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2C)occ3F)C)o1)F\t\n", "E_homo_TB": -5.565653629107929, "DeltaU": 0.5470849160199038, "E_lumo_TB": -3.874874158483871, "Name": "A4---O-D8-CH3_CH3_F_F-O_O-p1", "InChI": "InChI=1S/C17H9F2N3O3/c1-6-10-8(18)5-23-15(10)7(2)11-12(19)17(24-16(6)11)14-13-9(3-4-20-14)21-25-22-13/h3-5H,1-2H3\n", "D_homo": -0.24604535243232917, "E_homo": -6.057744333972587, "KS_gap": 2.784949302663865, "E_gap": 1.6907794706240575, "Energy": -33826.85499432372, "CAN_SMILES": "Fc1c(oc2c1c(C)c1occ(c1c2C)F)c1nccc2c1non2\t\n", "E_lumo": -3.2727950313087217, "Unit": "Monomer", "fold": 3, "D_lumo": 0.30103956358757467, "dip": 2.638610839201937}

data:
  {"Val10": [-3.2727950313087217, -1.7895023791204632, -0.6522569230040829, -0.552391136294655, -0.09001526496860685, 0.7346802112718912, 0.8530497404778887, 0.8823836146121565, 1.3779301655019085, 1.5379331153251878], "Occ10": [-9.737023049713306, -9.593074817644403, -9.218292397930794, -9.018043808177476, -8.65169691813142, -8.050651823625195, -7.902485826722515, -7.381142881881663, -6.822438704029355, -6.057744333972587], "dipole": [1.9473531060588, -1.7532585187846, 0.3101090249998]}


unique_id: ceaa56d079625d3cc9027f305befa12d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.2692536294952697, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2C)scc3)C)s1\t\n", "E_homo_TB": -5.478958153234294, "DeltaU": 0.40806194482141267, "E_lumo_TB": -3.8370503319100013, "Name": "A4---O-D8-CH3_CH3_H_H-S_S-p1", "InChI": "InChI=1S/C17H11N3OS2/c1-8-10-4-6-22-16(10)9(2)11-7-13(23-17(8)11)15-14-12(3-5-18-15)19-21-20-14/h3-7H,1-2H3\n", "D_homo": -0.1273220752080153, "E_homo": -5.733602303650325, "KS_gap": 2.458031710967118, "E_gap": 1.6419078213242928, "Energy": -46001.789699715955, "CAN_SMILES": "Cc1c2cc(sc2c(c2c1scc2)C)c1nccc2c1non2\t\n", "E_lumo": -3.2755705926832066, "Unit": "Monomer", "fold": 3, "D_lumo": 0.28073986961339736, "dip": 2.771268317508664}

data:
  {"Val10": [-3.2755705926832066, -1.6885481369700606, -0.6645836808731211, -0.5755480258013915, -0.3705374434938088, 0.20775893229604392, 0.5183496923781716, 0.6308959849749546, 1.0169983412747012, 1.2244035255524286], "Occ10": [-9.271272966520236, -9.20250979403666, -9.050180455072253, -8.604240260904922, -8.093319276911403, -7.875954725348758, -7.5806295528263, -7.203588588072667, -6.404825562713391, -5.733602303650325], "dipole": [1.8827330266278, -2.033325631112, -0.0288325499256]}


unique_id: cbb11c8c034d1d9bd3c453c9493a8448
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.18047187059352116, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2C)scc3F)C)s1)F\t\n", "E_homo_TB": -5.663260870777336, "DeltaU": 0.4034087978112444, "E_lumo_TB": -3.8877451440733974, "Name": "A4---O-D8-CH3_CH3_F_F-S_S-p1", "InChI": "InChI=1S/C17H9F2N3OS2/c1-6-10-8(18)5-24-15(10)7(2)11-12(19)17(25-16(6)11)14-13-9(3-4-20-14)21-23-22-13/h3-5H,1-2H3\n", "D_homo": -0.1112945688396616, "E_homo": -5.885850008456659, "KS_gap": 2.582333322326427, "E_gap": 1.7755157267039383, "Energy": -51404.15318914609, "CAN_SMILES": "Fc1c(sc2c1c(C)c1scc(c1c2C)F)c1nccc2c1non2\t\n", "E_lumo": -3.303516686130232, "Unit": "Monomer", "fold": 0, "D_lumo": 0.2921142289715828, "dip": 2.3287500537468326}

data:
  {"Val10": [-3.303516686130232, -1.9076270058522413, -0.7852117551191412, -0.6437397591784559, -0.6003920212416388, -0.040980347352697066, 0.047619925542642674, 0.5275743522404321, 0.9977598913554737, 1.0655978767142213], "Occ10": [-9.482406110683302, -9.191271491608596, -9.059840497110903, -8.774719594347584, -8.250301762885977, -7.986106415975397, -7.746619007574941, -7.177792194121567, -6.699279970883069, -5.885850008456659], "dipole": [1.5479065384764, -1.5166214578353998, -0.852596923875]}


unique_id: 58cc52fb75402678a81b7da5b87946b9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12542258903733752, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2C)scc3OC)C)s1)OC\t\n", "E_opt": 1.7885554228923866, "E_homo_TB": -5.380208033351867, "DeltaU": 0.2536917519051758, "KS_gap": 2.348097711428674, "Name": "A4---O-D8-CH3_CH3_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C19H15N3O3S2/c1-8-12-11(23-3)7-26-17(12)9(2)13-16(24-4)19(27-18(8)13)15-14-10(5-6-20-15)21-25-22-14/h5-7H,1-4H3\n", "D_homo": -0.037470078555553954, "E_homo": -5.455148190462975, "E_lumo_TB": -3.5394938257335444, "E_gap": 1.8407142076183223, "Energy": -52236.02314595503, "CAN_SMILES": "COc1c2c(C)c3scc(c3c(c2sc1c1nccc2c1non2)C)OC\t\n", "E_lumo": -3.1070504790343008, "V_oc": 1.5802080333518667, "Unit": "Monomer", "fold": 1, "D_lumo": 0.21622167334962183, "dip": 4.461506334129532}

data:
  {"Val10": [-3.1070504790343008, -1.581308064648029, -0.5146217324928334, -0.4077081968030944, -0.259705468216561, 0.33138025900474427, 0.5177238304996112, 0.8035794406855891, 0.9241258807735359, 1.0848091152474244], "Occ10": [-9.06019424512922, -8.884381480025782, -8.399637849387705, -7.855410128900361, -7.7048223186415115, -7.67820958310968, -7.437089491547763, -6.554814722479703, -6.309993882418472, -5.455148190462975], "dipole": [3.5774876693812, -1.9716295762793998, -1.794240106241]}


unique_id: f1e4862ed555a97b756195e086beb0e2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1616754670608801, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2F)scc3C)F)s1)C\t\n", "E_homo_TB": -5.914177061308025, "DeltaU": 0.1777447735111668, "E_lumo_TB": -3.7703824361503004, "Name": "A4---O-D8-F_F_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C17H9F2N3OS2/c1-6-5-24-16-9(6)11(18)17-10(12(16)19)7(2)15(25-17)14-13-8(3-4-20-14)21-23-22-13/h3-5H,1-2H3\n", "D_homo": 0.019891523183812154, "E_homo": -5.874394014940401, "KS_gap": 2.499284172180058, "E_gap": 2.1437946251577245, "Energy": -51404.26599394685, "CAN_SMILES": "Cc1c(sc2c1c(F)c1scc(c1c2F)C)c1nccc2c1non2\t\n", "E_lumo": -3.3751098427603425, "Unit": "Monomer", "fold": 0, "D_lumo": 0.19763629669497895, "dip": 2.2777879986500076}

data:
  {"Val10": [-3.3751098427603425, -1.8195981720634131, -0.8621383434100275, -0.739115667193863, -0.619004609282306, -0.012571660343257667, 0.19053412494261945, 0.379816526128118, 0.9500855430407823, 1.0513663218234772], "Occ10": [-9.790357366321066, -9.375274883905368, -9.132930279972355, -8.724269684658406, -8.24526765647147, -8.036882862296865, -7.7592450906902455, -7.1798874708454425, -6.761975004283211, -5.874394014940401], "dipole": [1.0810233827203999, -1.7971071957289997, 0.8888826355964]}


unique_id: 379ca05a98a6717137b5ed7e48256c74
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.14762287621608436, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2F)n(cc3F)C)F)n1C)F\t\n", "E_opt": 1.7907323337713024, "E_homo_TB": -5.501053798686082, "DeltaU": 0.2619095904845343, "KS_gap": 2.233945947056453, "Name": "A4---O-D8-F_F_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C17H9F4N5O/c1-25-5-6(18)8-10(19)16-9(11(20)15(8)25)12(21)17(26(16)2)14-13-7(3-4-22-14)23-27-24-13/h3-5H,1-2H3\n", "D_homo": 0.009279082634309432, "E_homo": -5.4824956334174635, "E_lumo_TB": -3.790927032598698, "E_gap": 1.7101267660873845, "Energy": -38147.83492553775, "CAN_SMILES": "Cn1c(c2nccc3c2non3)c(c2c1c(F)c1c(F)cn(c1c2F)C)F\t\n", "E_lumo": -3.2485496863610104, "V_oc": 1.7010537986860823, "Unit": "Monomer", "fold": 2, "D_lumo": 0.27118867311884376, "dip": 2.3209281297215685}

data:
  {"Val10": [-3.2485496863610104, -1.5928184809363366, -0.6878766273099796, -0.45647100055876055, 0.016326831614620344, 0.645154751251723, 0.8038243431598083, 0.9204795550462708, 1.2552884486900853, 1.320840677622786], "Occ10": [-9.786466138119582, -9.231054537976222, -9.02922768783349, -8.803291549673169, -8.245022753997251, -8.007929947566938, -7.720142328973231, -7.016537520541167, -6.569073488756472, -5.4824956334174635], "dipole": [1.9555334613851998, -1.0964494933689999, 0.6003288875496]}


unique_id: a7b21bba4139d5f9b570704d452293cd
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.7632448545110768, "SMILES": "c1(nccc2c1non2)c1c(c2c(cc3c(c2)scc3F)s1)F\t\n", "E_homo_TB": -5.88927864309573, "DeltaU": 0.45807647233419857, "E_lumo_TB": -4.044074556783388, "Name": "A4---O-D8-H_H_F_F-S_S-p1", "InChI": "InChI=1S/C15H5F2N3OS2/c16-8-5-22-10-4-7-11(3-6(8)10)23-15(12(7)17)14-13-9(1-2-18-14)19-21-20-13/h1-5H\n", "D_homo": -0.13066907568901165, "E_homo": -6.150616794473753, "KS_gap": 2.7613570309807396, "E_gap": 1.8452040863123425, "Energy": -49263.76556829669, "CAN_SMILES": "Fc1c2cc3scc(c3cc2sc1c1nccc2c1non2)F\t\n", "E_lumo": -3.3892597634930133, "Unit": "Monomer", "fold": 1, "D_lumo": 0.3274073966451869, "dip": 2.1510709594642647}

data:
  {"Val10": [-3.3892597634930133, -2.0188943633058787, -1.0621420306891265, -0.7550887507901666, -0.6982441653852635, -0.3670271746966654, -0.04163342061728188, 0.4809884593667154, 1.1168913393701534, 1.2700642313013166], "Occ10": [-9.76445212682587, -9.256823720541297, -9.152468055137849, -8.97613827369995, -8.772406626535512, -8.083495966556606, -7.861723170458013, -7.302855724289558, -6.814683459012411, -6.150616794473753], "dipole": [1.2505771581899998, -1.7465190792656, 0.11328790679139998]}


unique_id: 6c185b8c9e88c4c38a3578e68d078e92
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.2598059127544833, "SMILES": "c1(nccc2c1non2)c1cc2c(cc3c(c2)scc3)s1\t\n", "E_homo_TB": -5.726472920511941, "DeltaU": 0.3721973380412953, "E_lumo_TB": -3.869186978804779, "Name": "A4---O-D8-H_H_H_H-S_S-p1", "InChI": "InChI=1S/C15H7N3OS2/c1-3-16-15(14-10(1)17-19-18-14)13-7-9-6-11-8(2-4-20-11)5-12(9)21-13/h1-7H\n", "D_homo": -0.10775708865649403, "E_homo": -5.941987097824929, "KS_gap": 2.6016806177897522, "E_gap": 1.8572859417071617, "Energy": -43861.33388985431, "CAN_SMILES": "c1sc2c(c1)cc1c(c2)cc(s1)c1nccc2c1non2\t\n", "E_lumo": -3.3403064800351765, "Unit": "Monomer", "fold": 4, "D_lumo": 0.26444024938480126, "dip": 2.562849200373544}

data:
  {"Val10": [-3.3403064800351765, -1.7634338713091193, -0.7915247966767943, -0.626406106280934, -0.559656576363161, -0.08462741053578213, 0.4151913279597954, 0.5360370932940104, 1.1025237275492876, 1.3433172824789132], "Occ10": [-9.47367125576948, -9.329940714788771, -9.111106748380811, -8.786855872514451, -8.615043181156597, -7.956826964613177, -7.680332071219582, -7.300161797073147, -6.514759562251834, -5.941987097824929], "dipole": [1.5435047427535997, -2.045794166115, -0.022701604399]}


unique_id: e9a9cd8847da5ecc8b1a3d23122ffd6c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.14957915253483492, "SMILES": "c1(nccc2c1non2)c1c(c2c(cc3c(c2)scc3SC)s1)SC\t\n", "E_homo_TB": -5.953007709164798, "DeltaU": 0.17543180569909467, "E_lumo_TB": -3.635223481767268, "Name": "A4---O-D8-H_H_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C17H11N3OS4/c1-22-13-7-24-11-6-9-12(5-8(11)13)25-17(16(9)23-2)15-14-10(3-4-18-15)19-21-20-14/h3-7H,1-2H3\n", "D_homo": -0.018503742496569053, "E_homo": -5.9900151941579365, "KS_gap": 2.6686478387957195, "E_gap": 2.31778422739753, "Energy": -67672.95612578322, "CAN_SMILES": "CSc1c2cc3scc(c3cc2sc1c1nccc2c1non2)SC\t\n", "E_lumo": -3.321367355362217, "Unit": "Monomer", "fold": 2, "D_lumo": 0.15692806320252561, "dip": 2.0423240862184278}

data:
  {"Val10": [-3.321367355362217, -1.827598319554577, -0.9510379415516352, -0.7547350027718499, -0.7202037539069278, -0.23469820446016748, -0.06900807495779533, 0.07953888134922545, 0.25110667023286093, 0.7530751082243635], "Occ10": [-9.114780285494101, -8.714419162917585, -8.467747948606696, -8.04681501819576, -7.685202909317943, -7.300052951529049, -6.682681025408205, -6.626108553863546, -6.52899111714258, -5.9900151941579365], "dipole": [0.7404909289736, -1.619154474777, 1.0005496709636]}


unique_id: abbbda707211255905fcd44d7a4cb302
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0919453428218785, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2OC)n(cc3F)C)OC)n1C)F\t\n", "E_homo_TB": -5.126652338376812, "DeltaU": 0.22800420349817374, "E_lumo_TB": -3.5244187178760455, "Name": "A4---O-D8-OCH3_OCH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C19H15F2N5O3/c1-25-7-8(20)10-15(25)19(28-4)11-12(21)17(26(2)16(11)18(10)27-3)14-13-9(5-6-22-14)23-29-24-13/h5-7H,1-4H3\n", "D_homo": -0.011428782130234794, "E_homo": -5.1495099026372815, "KS_gap": 2.058242027497114, "E_gap": 1.6022336205007663, "Energy": -38979.682743163015, "CAN_SMILES": "COc1c2c(F)c(n(c2c(c2c1n(C)cc2F)OC)C)c1nccc2c1non2\t\n", "E_lumo": -3.0912678751401677, "Unit": "Monomer", "fold": 4, "D_lumo": 0.21657542136793895, "dip": 2.8549078024332744}

data:
  {"Val10": [-3.0912678751401677, -1.4063660638973723, -0.5229212052302653, -0.3003048561649169, 0.29189653788338743, 0.6929107337244875, 0.9163978471426156, 1.1246737957731225, 1.3616577566593369, 1.4336318726937882], "Occ10": [-8.87888478004886, -8.547803846290385, -8.244315257960617, -7.891519638154695, -7.761666904046415, -7.624167770465288, -7.466314520137933, -6.743580107330739, -6.2335843104620485, -5.1495099026372815], "dipole": [2.5809631073832, -1.129015613994, 0.4630893456764]}


unique_id: c92d86c0e41442476ace3cb6a76b7589
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12278971716633559, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2SC)occ3F)SC)o1)F\t\n", "E_opt": 1.9764636490726843, "E_homo_TB": -5.711071276022149, "DeltaU": 0.5302954908428688, "KS_gap": 2.6905802159313597, "Name": "A4---O-D8-SCH3_SCH3_F_F-O_O-p1", "InChI": "InChI=1S/C17H9F2N3O3S2/c1-26-16-8-6(18)5-23-13(8)17(27-2)9-10(19)15(24-14(9)16)12-11-7(3-4-20-12)21-25-22-11/h3-5H,1-2H3\n", "D_homo": -0.14541764691421832, "E_homo": -6.001906569850585, "E_lumo_TB": -4.081082041776527, "E_gap": 1.6299892342456221, "Energy": -55497.97637194144, "CAN_SMILES": "CSc1c2oc(c(c2c(c2c1c(F)co2)SC)F)c1nccc2c1non2\t\n", "E_lumo": -3.3113263539192257, "V_oc": 1.9110712760221487, "Unit": "Monomer", "fold": 0, "D_lumo": 0.38487784392865043, "dip": 3.5411165910362206}

data:
  {"Val10": [-3.3113263539192257, -2.059493751254235, -0.8911728922980272, -0.6036845989505872, -0.4984853805803835, 0.3320333322693291, 0.5747861069927093, 0.7305712919822117, 0.8950641204995117, 0.9406431920903269], "Occ10": [-9.210700421229994, -9.027540581899979, -8.744514955860536, -8.120503451549746, -7.920880723674987, -7.582371081531859, -7.294556251552126, -6.805540433308224, -6.620557431114574, -6.001906569850585], "dipole": [3.0839469357518, -1.7083616257898, 0.3320821649952]}


unique_id: 6f2237e1620d83e79cbe10f27e124078
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09753012128233253, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2OC)scc3C)OC)s1)C\t\n", "E_homo_TB": -5.5431770242518015, "DeltaU": 0.15866959190808627, "E_lumo_TB": -3.5260241896514835, "Name": "A4---O-D8-OCH3_OCH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C19H15N3O3S2/c1-8-7-26-18-11(8)15(23-3)19-12(16(18)24-4)9(2)17(27-19)14-13-10(5-6-20-14)21-25-22-13/h5-7H,1-4H3\n", "D_homo": -0.013007042519648238, "E_homo": -5.569191109291098, "KS_gap": 2.3344920184164906, "E_gap": 2.017152834600318, "Energy": -52235.9905630414, "CAN_SMILES": "COc1c2sc(c(c2c(c2c1c(C)cs2)OC)C)c1nccc2c1non2\t\n", "E_lumo": -3.2346990908746074, "Unit": "Monomer", "fold": 3, "D_lumo": 0.14566254938843803, "dip": 2.4446829418500386}

data:
  {"Val10": [-3.2346990908746074, -1.6095534833413225, -0.6997952143886524, -0.5427038828699803, -0.43965436399570157, 0.36231960491444987, 0.41244297797133433, 0.5370711259629363, 0.9058126179791367, 1.1156940383850815], "Occ10": [-9.006125221098802, -8.419774275045738, -8.107088238239733, -7.981480480351254, -7.8375866710543995, -7.7103462300044585, -7.5422342871459165, -6.888126989892179, -6.456010179825226, -5.569191109291098], "dipole": [1.3792248360594, -1.9737199081897998, 0.4226621130226]}


unique_id: 42289aac01e55b637ecd8a27c74bae9d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1325188419059648, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2OC)scc3F)OC)s1)F\t\n", "Energy": -55498.17544772046, "CAN_SMILES": "COc1c2sc(c(c2c(c2c1c(F)cs2)OC)F)c1nccc2c1non2\t\n", "Name": "A4---O-D8-OCH3_OCH3_F_F-S_S-p1", "E_lumo": -3.3494222943533396, "InChI": "InChI=1S/C17H9F2N3O3S2/c1-23-13-8-6(18)5-26-15(8)14(24-2)9-10(19)17(27-16(9)13)12-11-7(3-4-20-12)21-25-22-11/h3-5H,1-2H3\n", "E_homo": -5.875890641171741, "fold": 3, "KS_gap": 2.526468346818401, "Unit": "Monomer", "dip": 2.1472252521632487}

data:
  {"Val10": [-3.3494222943533396, -1.9459678487605745, -0.8268179643503987, -0.7355237642386465, -0.6464336863948682, -0.007591976700798461, 0.049307031476153444, 0.4732332143497707, 1.016971129888677, 1.0397470599910723], "Occ10": [-9.09589558359319, -8.820434722868521, -8.44434615662574, -8.195715722521097, -8.10246230261559, -7.928064529585422, -7.778184215363206, -7.2459839274986315, -6.784179495279095, -5.875890641171741], "dipole": [1.2647280748704, -1.7202120081656, -0.2278372821226]}


unique_id: 1ea4d6e7f42e46b885b1e913631c43cc
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08792426986032259, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2SC)n(cc3F)C)SC)n1C)F\t\n", "E_homo_TB": -5.284532800090193, "DeltaU": 0.24876649103476467, "E_lumo_TB": -3.6182707882740877, "Name": "A4---O-D8-SCH3_SCH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C19H15F2N5OS2/c1-25-7-8(20)10-15(25)19(29-4)11-12(21)17(26(2)16(11)18(10)28-3)14-13-9(5-6-22-14)23-27-24-13/h5-7H,1-4H3\n", "D_homo": -0.020082002885982497, "E_homo": -5.324696805862158, "KS_gap": 2.1637949938856345, "E_gap": 1.6662620118161051, "Energy": -56556.78144042987, "CAN_SMILES": "CSc1c2c(F)c(n(c2c(c2c1n(C)cc2F)SC)C)c1nccc2c1non2\t\n", "E_lumo": -3.1609018119765233, "Unit": "Monomer", "fold": 2, "D_lumo": 0.22868448814878217, "dip": 2.8382661616038516}

data:
  {"Val10": [-3.1609018119765233, -1.7468077144482308, -0.6551685413086902, -0.5059413003510601, 0.13404328755603304, 0.5743779362023437, 0.715033590562298, 0.8068720183945375, 0.9373506143813783, 1.1471231892432254], "Occ10": [-8.893851042362263, -8.480537300038149, -8.116775491664407, -7.888335905989845, -7.579894845403643, -6.767580549804231, -6.490323737601953, -6.35540968569314, -6.309993882418472, -5.324696805862158], "dipole": [2.2818872934202, -0.6033937248764, -1.5762808115981999]}


unique_id: dc1153ae2c3f202cb578abedcd070145
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1525601212114715, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2OC)occ3F)OC)o1)F\t\n", "E_opt": 1.8708644233338418, "E_homo_TB": -5.41362361538979, "DeltaU": 0.4702671732731143, "KS_gap": 2.4994202291101795, "Name": "A4---O-D8-OCH3_OCH3_F_F-O_O-p1", "InChI": "InChI=1S/C17H9F2N3O5/c1-23-13-8-6(18)5-25-15(8)14(24-2)9-10(19)17(26-16(9)13)12-11-7(3-4-20-12)21-27-22-11/h3-5H,1-2H3\n", "D_homo": -0.16256082010956963, "E_homo": -5.738745255608929, "E_lumo_TB": -3.854737732825839, "E_gap": 1.5588858825639509, "Energy": -37920.6971189649, "CAN_SMILES": "COc1c2oc(c(c2c(c2c1c(F)co2)OC)F)c1nccc2c1non2\t\n", "E_lumo": -3.23932502649875, "V_oc": 1.61362361538979, "Unit": "Monomer", "fold": 4, "D_lumo": 0.30770635316354467, "dip": 2.864341659453899}

data:
  {"Val10": [-3.23932502649875, -1.6831602825372358, -0.6056166073583175, -0.499111242458944, -0.13222012469240044, 0.6232495855021074, 0.8111986287724119, 0.9433643306927635, 1.286255005985815, 1.4402986622697582], "Occ10": [-9.213394348446407, -9.16169271500011, -8.99521345530303, -8.437897058137965, -8.178137167149355, -8.036257000418304, -7.90724781927678, -7.359537041378315, -6.738001773195744, -5.738745255608929], "dipole": [2.4542077594108, -1.4145762019511998, 0.424607565411]}


unique_id: ab52c8ed226eef25eee944acf40bd16c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0912205892878847, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2SC)scc3OC)SC)s1)OC\t\n", "E_homo_TB": -5.516890825352264, "DeltaU": 0.3084682719722269, "E_lumo_TB": -3.6551422163371057, "Name": "A4---O-D8-SCH3_SCH3_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C19H15N3O3S4/c1-23-9-7-28-17-10(9)15(26-3)18-11(16(17)27-4)14(24-2)19(29-18)13-12-8(5-6-20-13)21-25-22-12/h5-7H,1-4H3\n", "D_homo": -0.0934166882216525, "E_homo": -5.703724201795569, "KS_gap": 2.478685152959612, "E_gap": 1.8617486090151583, "Energy": -73907.24405738055, "CAN_SMILES": "COc1csc2c1c(SC)c1c(c2SC)c(c(s1)c1nccc2c1non2)OC\t\n", "E_lumo": -3.225039048835957, "Unit": "Monomer", "fold": 2, "D_lumo": 0.21505158375057443, "dip": 2.415813143912786}

data:
  {"Val10": [-3.225039048835957, -1.8893681658298906, -0.9611877885387241, -0.6259979354905685, -0.559357251116893, -0.04819136464915439, 0.3301829580196721, 0.5271661814500667, 0.6640394531526339, 0.8771862398815025], "Occ10": [-8.085427974964336, -8.001426426307114, -7.907138973732683, -7.853886291282996, -7.5662075182333846, -6.916698945217764, -6.61043479551351, -6.532419751781649, -6.502051844978455, -5.703724201795569], "dipole": [1.4358198608445998, -1.3404616845117998, -1.4063203567685998]}


unique_id: 880ea683de98a67174d9897ac57b2eb7
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04368968062139644, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3C)c2cc(c(c(c2)C)C)C)s1)C\t\n", "E_homo_TB": -5.285621255531165, "DeltaU": 0.14824763106075345, "E_lumo_TB": -3.2563321427639793, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C35H31N3OS2/c1-16-11-24(12-17(2)21(16)6)29-27-20(5)15-40-34(27)30(25-13-18(3)22(7)19(4)14-25)28-23(8)33(41-35(28)29)32-31-26(9-10-36-32)37-39-38-31/h9-15H,1-8H3\n", "D_homo": -0.05630035768441655, "E_homo": -5.398221970899998, "KS_gap": 2.3257843748886926, "E_gap": 2.0292891127671857, "Energy": -65000.97693577461, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2c(C)csc2c(c2c1sc(c2C)c1nccc2c1non2)c1cc(C)c(c(c1)C)C\t\n", "E_lumo": -3.0724375960113055, "Unit": "Monomer", "fold": 3, "D_lumo": 0.0919472733763369, "dip": 2.6313316343229407}

data:
  {"Val10": [-3.0724375960113055, -1.4301216038966449, -0.5433297447485407, -0.5120638622065429, -0.4130416284638704, -0.37078234596802806, -0.29263124530604534, -0.2061806719066306, -0.05880380519865762, 0.6378076770251438], "Occ10": [-7.880907197605192, -7.701366472616417, -7.373523693794841, -6.711116923803669, -6.6719053165425555, -6.595141996567816, -6.53497762206794, -6.513643895424836, -6.1920325240028395, -5.398221970899998], "dipole": [-1.6229482848565997, -1.2680841962887999, -1.6376530479904001]}


unique_id: 62cc3b5007e1db1c0d49a718bf8cf834
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.16706771026316866, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2F)scc3C)F)s1)C\t\n", "E_homo_TB": -5.724894660122526, "DeltaU": 0.14710475284772961, "E_lumo_TB": -3.5508953964777548, "Name": "A4---S-D8-F_F_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C17H9F2N3S3/c1-6-5-23-16-9(6)11(18)17-10(12(16)19)7(2)15(24-17)14-13-8(3-4-20-14)21-25-22-13/h3-5H,1-2H3\n", "D_homo": -0.0008979757388045684, "E_homo": -5.7266906116001355, "KS_gap": 2.468208769340231, "E_gap": 2.1739992636447716, "Energy": -60194.55903731217, "CAN_SMILES": "Cc1c(sc2c1c(F)c1scc(c1c2F)C)c1nccc2c1nsn2\t\n", "E_lumo": -3.2584818422599047, "Unit": "Monomer", "fold": 1, "D_lumo": 0.14620677710892505, "dip": 0.44662372751895524}

data:
  {"Val10": [-3.2584818422599047, -1.7206303610927896, -0.8030080015790774, -0.6364743191099499, -0.4961452013822879, -0.412198075497115, 0.10008347779762272, 0.2924407656038748, 0.45856627728263677, 0.9060847318393805], "Occ10": [-9.502678593271456, -8.851972719270762, -8.565627304136344, -8.255444714844582, -8.095713878881547, -7.754891268926348, -7.548765019791766, -7.032973197699884, -6.609455185616633, -5.7266906116001355], "dipole": [-0.1340727805318, 0.4018116622354, -0.14157906481899998]}


unique_id: 1f4af84c6da5bfb6a833c308df7d6c3e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04373355659120106, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)occ3C)c2cc(c(c(c2)C)C)C)o1)C\t\n", "E_opt": 1.922348365689686, "E_homo_TB": -5.238926517113352, "DeltaU": 0.2912706760048267, "KS_gap": 2.5098149785714883, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_CH3_CH3-O_O-p1", "InChI": "InChI=1S/C35H31N3O3/c1-16-11-24(12-17(2)21(16)6)29-27-20(5)15-39-34(27)30(25-13-18(3)22(7)19(4)14-25)28-23(8)33(40-35(28)29)32-31-26(9-10-36-32)37-41-38-31/h9-15H,1-8H3\n", "D_homo": -0.16468330821947053, "E_homo": -5.568293133552293, "E_lumo_TB": -3.3116528905515175, "E_gap": 1.9272736265618349, "Energy": -47424.015343076244, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2c(C)coc2c(c2c1oc(c2C)c1nccc2c1non2)c1cc(C)c(c(c1)C)C\t\n", "E_lumo": -3.058478154980805, "V_oc": 1.4389265171133523, "Unit": "Monomer", "fold": 3, "D_lumo": 0.12658736778535618, "dip": 2.9579332270193324}

data:
  {"Val10": [-3.058478154980805, -1.399753697093451, -0.5811807827084355, -0.42893307790210083, -0.2810391948596649, -0.18822115713054824, -0.11085918666327216, -0.007292651454530422, 0.5161183587241736, 0.715033590562298], "Occ10": [-8.219253571432175, -7.668359061368859, -7.634752999628766, -6.96004668315458, -6.675333951181626, -6.605591168801173, -6.550542534873878, -6.477833711416769, -6.172168212205051, -5.568293133552293], "dipole": [-1.5396898361822, -1.1218956750987998, -2.2627581130242]}


unique_id: aab78207e00b1cc7d8fae66ee4030fae
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04218965350729615, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3F)C)c2cc(c(c(c2)C)C)C)n1C)F\t\n", "E_opt": 1.6114746071980335, "E_homo_TB": -4.893151434901718, "DeltaU": 0.22318778817186002, "KS_gap": 2.082759486305069, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C35H31F2N5O/c1-16-11-22(12-17(2)20(16)5)26-28-24(36)15-41(7)33(28)27(23-13-18(3)21(6)19(4)14-23)29-30(37)35(42(8)34(26)29)32-31-25(9-10-38-32)39-43-40-31/h9-15H,1-8H3\n", "D_homo": -0.05893986212877955, "E_homo": -5.011031159159277, "E_lumo_TB": -3.256767524940369, "E_gap": 1.6363839099613489, "Energy": -51744.692441496336, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2n(C)cc(c2c(c2c1c(F)c(n2C)c1nccc2c1non2)c1cc(C)c(c(c1)C)C)F\t\n", "E_lumo": -2.928271672854208, "V_oc": 1.0931514349017177, "Unit": "Monomer", "fold": 4, "D_lumo": 0.16424792604308047, "dip": 3.179833948218916}

data:
  {"Val10": [-2.928271672854208, -1.2917789173487617, -0.43989926646992084, -0.3705374434938088, -0.3247406808147987, -0.242888831653502, -0.1295806202480368, -0.03564691569192109, 0.6568012244701521, 0.695468604010778], "Occ10": [-7.8939686628968895, -7.667869256420421, -7.3604078057310955, -6.653483208204059, -6.563848902639793, -6.516283399869199, -6.458785741199712, -6.437615282872754, -5.977987761535166, -5.011031159159277], "dipole": [-1.2211554315416, -0.8251989353918, -2.8176532908238]}


unique_id: 216c204a070dc68472dd417dc732e9e2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04423985736102753, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)occ3F)c2cc(c(c(c2)C)C)C)o1)F\t\n", "E_opt": 1.925249099440407, "E_homo_TB": -5.470060030004328, "DeltaU": 0.37845595682689925, "KS_gap": 2.5267676720646697, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_F_F-O_O-p1", "InChI": "InChI=1S/C33H25F2N3O3/c1-14-9-20(10-15(2)18(14)5)24-26-22(34)13-39-31(26)25(21-11-16(3)19(6)17(4)12-21)27-28(35)33(40-32(24)27)30-29-23(7-8-36-30)37-41-38-29/h7-13H,1-6H3\n", "D_homo": -0.1337167509237407, "E_homo": -5.737493531851809, "E_lumo_TB": -3.700204271593457, "E_gap": 1.7698557584108712, "Energy": -50685.95767090256, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2c(F)coc2c(c2c1oc(c2F)c1nccc2c1non2)c1cc(C)c(c(c1)C)C\t\n", "E_lumo": -3.2107258597871398, "V_oc": 1.670060030004328, "Unit": "Monomer", "fold": 3, "D_lumo": 0.24473920590315856, "dip": 2.4031166094597687}

data:
  {"Val10": [-3.2107258597871398, -1.8362243289243014, -0.8789549799730865, -0.5420508096053955, -0.3825648761165791, -0.21994963323496042, -0.15045175332872648, -0.07224622989469502, 0.38509553501684524, 0.788014527879651], "Occ10": [-8.632921061774605, -7.951357476022279, -7.8484984368501705, -7.308951074759016, -7.091940271214689, -6.644802776062286, -6.6051285752387585, -6.577672286740172, -6.435383949218756, -5.737493531851809], "dipole": [-1.0161181193881998, -1.1638332132258, -1.8406427295661998]}


unique_id: da272840591d00daf3479da391233fc1
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04327087281520904, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3F)c2cc(c(c(c2)C)C)C)s1)F\t\n", "E_homo_TB": -5.443311237542375, "DeltaU": 0.35769366929030744, "E_lumo_TB": -3.617889828869747, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_F_F-S_S-p1", "InChI": "InChI=1S/C33H25F2N3OS2/c1-14-9-20(10-15(2)18(14)5)24-26-22(34)13-40-31(26)25(21-11-16(3)19(6)17(4)12-21)27-28(35)33(41-32(24)27)30-29-23(7-8-36-30)37-39-38-29/h7-13H,1-6H3\n", "D_homo": -0.13758076773920092, "E_homo": -5.7184727730207765, "KS_gap": 2.5408087472532426, "E_gap": 1.8254214086726277, "Energy": -68263.2640835635, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2c(F)csc2c(c2c1sc(c2F)c1nccc2c1non2)c1cc(C)c(c(c1)C)C\t\n", "E_lumo": -3.177664025767534, "Unit": "Monomer", "fold": 2, "D_lumo": 0.22011290155110652, "dip": 2.26152910485517}

data:
  {"Val10": [-3.177664025767534, -1.7678421158450666, -0.8476618860450641, -0.5962558905659351, -0.5164176839704415, -0.3800886399883616, -0.3077335645495691, -0.23156889506736525, -0.1536899082656262, 0.40762656264502134], "Occ10": [-8.249131673286929, -7.870838984776176, -7.609011028449714, -6.99787050972845, -6.681238821948914, -6.632884188983613, -6.62763239148091, -6.592584126281525, -6.492799973730171, -5.7184727730207765], "dipole": [-1.0525781948852, -1.3986310667694, -1.4319302269407999]}


unique_id: 6d550f63841da79213dbce1a0a7fc509
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04764682827271893, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3OC)C)c2cc(c(c(c2)C)C)C)n1C)OC\t\n", "E_opt": 1.5196443427776103, "E_homo_TB": -4.67826311946729, "DeltaU": 0.11524021981319521, "KS_gap": 1.8621567798055234, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C37H37N5O3/c1-18-13-24(14-19(2)22(18)5)28-30-27(43-9)17-41(7)34(30)29(25-15-20(3)23(6)21(4)16-25)31-35(28)42(8)36(37(31)44-10)33-32-26(11-12-38-33)39-45-40-32/h11-17H,1-10H3\n", "D_homo": 0.015673758350035705, "E_homo": -4.646915602767218, "E_lumo_TB": -3.0465867792881567, "E_gap": 1.631676340179133, "Energy": -52576.49293307903, "CAN_SMILES": "COc1cn(c2c1c(c1cc(C)c(c(c1)C)C)c1c(c2c2cc(C)c(c(c2)C)C)c(c(n1C)c1nccc2c1non2)OC)C\t\n", "E_lumo": -2.784758822961695, "V_oc": 0.8782631194672896, "Unit": "Monomer", "fold": 1, "D_lumo": 0.13091397816323092, "dip": 5.1365069177906575}

data:
  {"Val10": [-2.784758822961695, -1.094469157286075, -0.3655305484653252, -0.22580008123019937, -0.1905613363286438, -0.14851974492099643, 0.006966114822238014, 0.14032911772766188, 0.6187869181941111, 0.7306257147542604], "Occ10": [-7.462749828568741, -7.309685782181674, -7.1361587735042855, -6.552528966053656, -6.432880501704514, -6.415628482965065, -6.256577931652638, -5.896761774252431, -5.679288377145688, -4.646915602767218], "dipole": [-0.9872047419398, -1.26819145797, -4.878608463479599]}


unique_id: 6d14ade9bbcb4c7b9df62a4494fb992b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.041397323092181366, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3)C)c2cc(c(c(c2)C)C)C)n1C\t\n", "Energy": -46342.48390730392, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2n(C)ccc2c(c2c1cc(n2C)c1nccc2c1non2)c1cc(C)c(c(c1)C)C\t\n", "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_H_H-NCH3_NCH3-p1", "E_lumo": -2.8331134559269957, "InChI": "InChI=1S/C35H33N5O/c1-18-13-24(14-19(2)22(18)5)30-26-10-12-39(7)34(26)31(25-15-20(3)23(6)21(4)16-25)27-17-29(40(8)35(27)30)33-32-28(9-11-36-33)37-41-38-32/h9-17H,1-8H3\n", "E_homo": -4.908797981865729, "fold": 2, "KS_gap": 2.0756845259387333, "Unit": "Monomer", "dip": 3.8749267495545987}

data:
  {"Val10": [-2.8331134559269957, -1.118333542829445, -0.4119803844089201, -0.2875155047334643, -0.23121514704904844, -0.1769284319304358, -0.13134936033962066, 0.19020758831032702, 0.6867881718690049, 0.7121491836437152], "Occ10": [-7.836743118087644, -7.472110545361122, -7.249956789858189, -6.642408174092141, -6.5840397510698745, -6.493099298976438, -6.479738508438475, -6.420798646309695, -5.685737475633462, -4.908797981865729], "dipole": [-0.8511194069251999, -1.5873836664754, -3.4308695931171997]}


unique_id: e31ad663fb209e7e0185d7cc98690fa8
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04669416282433008, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)occ3OC)c2cc(c(c(c2)C)C)C)o1)OC\t\n", "E_opt": 1.8761053362832172, "E_homo_TB": -5.169700751067362, "DeltaU": 0.30596482445798534, "KS_gap": 2.4436913105322757, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_OCH3_OCH3-O_O-p1", "InChI": "InChI=1S/C35H31N3O5/c1-16-11-22(12-17(2)20(16)5)26-28-25(39-7)15-41-32(28)27(23-13-18(3)21(6)19(4)14-23)29-33(26)42-35(34(29)40-8)31-30-24(9-10-36-31)37-43-38-30/h9-15H,1-8H3\n", "D_homo": -0.12936292915984193, "E_homo": -5.428426609387046, "E_lumo_TB": -3.3379390894510568, "E_gap": 1.831761661616305, "Energy": -51518.00552486877, "CAN_SMILES": "COc1coc2c1c(c1cc(C)c(c(c1)C)C)c1oc(c(c1c2c1cc(C)c(c(c1)C)C)OC)c1nccc2c1non2\t\n", "E_lumo": -2.98473529885477, "V_oc": 1.3697007510673618, "Unit": "Monomer", "fold": 4, "D_lumo": 0.1766018952981434, "dip": 4.4621515578952415}

data:
  {"Val10": [-2.98473529885477, -1.5360011069174577, -0.6204468127415975, -0.34071376441110224, -0.2380996277132134, -0.12152604998482412, 0.05205538146461454, 0.14767619195424103, 0.5881196861446493, 0.7304080236660656], "Occ10": [-7.729285354677419, -7.576221308290352, -7.509798315004872, -6.859065229618154, -6.585427531757117, -6.56033863384265, -6.421424508188255, -6.379927144501095, -6.142154053420175, -5.428426609387046], "dipole": [-0.032222984914999996, -1.3324330714216, -4.2584481111142]}


unique_id: 77aae09086ef739d2f8133e516bc5c5f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.053619766396377784, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)n(cc3F)C)c2cc(c(c(c2)F)F)F)n1C)F\t\n", "E_opt": 1.7733034410193795, "E_homo_TB": -5.680567312288833, "DeltaU": 0.2958421888569198, "KS_gap": 2.3170495199748706, "Name": "A4---O-D10-F_F_F_F_F_F_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C29H13F8N5O/c1-41-9-16(34)20-18(10-5-12(30)22(35)13(31)6-10)28-21(19(27(20)41)11-7-14(32)23(36)15(33)8-11)24(37)29(42(28)2)26-25-17(3-4-38-26)39-43-40-25/h3-9H,1-2H3\n", "D_homo": 0.01589144943823051, "E_homo": -5.648784413412372, "E_lumo_TB": -3.955202170027802, "E_gap": 1.725365142261031, "Energy": -61531.5284258902, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2n(C)cc(c2c(c2c1c(F)c(n2C)c1nccc2c1non2)c1cc(F)c(c(c1)F)F)F\t\n", "E_lumo": -3.3317348934375013, "V_oc": 1.880567312288833, "Unit": "Monomer", "fold": 1, "D_lumo": 0.31173363829515033, "dip": 2.1180166667485167}

data:
  {"Val10": [-3.3317348934375013, -1.8797353351772648, -1.1785795514873942, -1.144864644203203, -1.0612712663363468, -0.9864943775413857, -0.7506805062542191, -0.5849359539797983, 0.020571807834421637, 0.1113217802256864], "Occ10": [-8.605247082187823, -8.105373920920197, -7.815164488970321, -7.691080568699206, -7.601473474520965, -7.550697028199496, -7.438205158374762, -7.035476645214126, -6.572148375377225, -5.648784413412372], "dipole": [-0.744130455071, -0.8194833111616, -1.8057440486369998]}


unique_id: be678884ce5739dc43ce69de1b1a5d50
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.059934916086892054, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3F)c2cc(c(c(c2)F)F)F)o1)F\t\n", "E_opt": 2.05258205919381, "E_homo_TB": -6.196168654678542, "DeltaU": 0.5639559753550119, "KS_gap": 2.8881620898542906, "Name": "A4---O-D10-F_F_F_F_F_F_F_F-O_O-p1", "InChI": "InChI=1S/C27H7F8N3O3/c28-10-3-8(4-11(29)20(10)33)16-18-14(32)7-39-25(18)17(9-5-12(30)21(34)13(31)6-9)19-22(35)27(40-26(16)19)24-23-15(1-2-36-24)37-41-38-23/h1-7H\n", "D_homo": -0.15850632359193995, "E_homo": -6.513181301862422, "E_lumo_TB": -4.435918515534275, "E_gap": 1.7602501391442669, "Energy": -60472.740840717284, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2c(F)coc2c(c2c1oc(c2F)c1nccc2c1non2)c1cc(F)c(c(c1)F)F\t\n", "E_lumo": -3.625019212008131, "V_oc": 2.396168654678542, "Unit": "Monomer", "fold": 3, "D_lumo": 0.4054496517630719, "dip": 2.012559652850686}

data:
  {"Val10": [-3.625019212008131, -2.5125633285599496, -1.5040549397248508, -1.1607833050274579, -1.0558562005174978, -0.9957462487896706, -0.9146018956650075, -0.796014675370815, -0.32275424963501986, 0.1119748534902712], "Occ10": [-9.319165005923123, -8.442386936831985, -8.277132189506004, -7.980038276891962, -7.866648431328424, -7.7118428562357995, -7.655379230235237, -7.597609457705505, -7.149682832358395, -6.513181301862422], "dipole": [-1.3909049214532, -1.2110532620646, -0.8056859513498]}


unique_id: ad24f5bec18db8c534c8681ade8f6364
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.049660429705555925, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3SC)c2cc(c(c(c2)C)C)C)s1)SC\t\n", "E_homo_TB": -5.246790607674396, "DeltaU": 0.08821931349099765, "E_lumo_TB": -3.205909444460827, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C35H31N3OS4/c1-16-11-22(12-17(2)20(16)5)26-28-25(40-7)15-42-32(28)27(23-13-18(3)21(6)19(4)14-23)29-33(26)43-35(34(29)41-8)31-30-24(9-10-36-31)37-39-38-30/h9-15H,1-8H3\n", "D_homo": -0.026830426620024994, "E_homo": -5.300451460914446, "KS_gap": 2.2173197901955644, "E_gap": 2.040881163213569, "Energy": -86672.15797435619, "CAN_SMILES": "CSc1csc2c1c(c1cc(C)c(c(c1)C)C)c1sc(c(c1c2c1cc(C)c(c(c1)C)C)SC)c1nccc2c1non2\t\n", "E_lumo": -3.0831316707188816, "Unit": "Monomer", "fold": 1, "D_lumo": 0.06138888687097266, "dip": 2.769538070863471}

data:
  {"Val10": [-3.0831316707188816, -1.508245493172603, -0.6564474764518353, -0.5449080051379541, -0.46425345696172954, -0.4075177171009238, -0.24144662819421056, -0.17532296015499815, -0.08201511747744288, 0.14100940237827106], "Occ10": [-7.491893223000838, -7.427755986141405, -6.826792525793254, -6.578134880302587, -6.530787068620187, -6.47777928864472, -6.400117992931175, -6.1797329775198255, -5.966178020000592, -5.300451460914446], "dipole": [-1.0739100523648, -1.0365603657678, -2.3329382618301997]}


unique_id: 79fb00fec14228736556e98642383702
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.056868565487882064, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3C)c2cc(c(c(c2)F)F)F)o1)C\t\n", "E_opt": 2.0520786485576537, "E_homo_TB": -5.995266991660641, "DeltaU": 0.3840070795758703, "KS_gap": 2.778010399227652, "Name": "A4---O-D10-F_F_F_F_F_F_CH3_CH3-O_O-p1", "InChI": "InChI=1S/C29H13F6N3O3/c1-10-9-39-28-19(10)21(12-5-14(30)23(34)15(31)6-12)29-20(22(28)13-7-16(32)24(35)17(33)8-13)11(2)27(40-29)26-25-18(3-4-36-26)37-41-38-25/h3-9H,1-2H3\n", "D_homo": -0.11845116336407013, "E_homo": -6.232169318388781, "E_lumo_TB": -3.9852707515847294, "E_gap": 2.0099962400759113, "Energy": -57210.855550677225, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2c(C)coc2c(c2c1oc(c2C)c1nccc2c1non2)c1cc(F)c(c(c1)F)F\t\n", "E_lumo": -3.454158919161129, "V_oc": 2.195266991660641, "Unit": "Monomer", "fold": 4, "D_lumo": 0.2655559162118002, "dip": 2.628844101645517}

data:
  {"Val10": [-3.454158919161129, -2.046758822594831, -1.2317505997790077, -1.0672033484896588, -1.016671804642409, -0.9749567498670539, -0.8152259139040182, -0.6296170498318092, -0.1716222116556842, 0.14125430485249038], "Occ10": [-8.924382217481604, -8.12627226538691, -8.071196420073592, -7.662590247531694, -7.635950300613838, -7.616276468518221, -7.595187644349336, -7.399456144676062, -6.866684417704977, -6.232169318388781], "dipole": [-2.0386427095694, -1.09995329023, -1.242923960984]}


unique_id: 69b7ac2ecc565fa96dc9364b031e2075
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.058427808203621236, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3)c2cc(c(c(c2)F)F)F)o1\t\n", "E_homo_TB": -6.058587886939343, "DeltaU": 0.5075467721264975, "E_lumo_TB": -4.326174995698001, "Name": "A4---O-D10-F_F_F_F_F_F_H_H-O_O-p1", "InChI": "InChI=1S/C27H9F6N3O3/c28-14-5-10(6-15(29)22(14)32)20-12-2-4-37-26(12)21(11-7-16(30)23(33)17(31)8-11)13-9-19(38-27(13)20)25-24-18(1-3-34-25)35-39-36-24/h1-9H\n", "D_homo": -0.137009328632689, "E_homo": -6.332606544204721, "KS_gap": 2.747506435494336, "E_gap": 1.7324128912413412, "Energy": -55070.667626026436, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2cc(oc2c(c2c1occ2)c1cc(F)c(c(c1)F)F)c1nccc2c1non2\t\n", "E_lumo": -3.5851001087103844, "Unit": "Monomer", "fold": 0, "D_lumo": 0.37053744349380846, "dip": 2.2239987255984395}

data:
  {"Val10": [-3.5851001087103844, -2.3135392511777275, -1.4445436384895596, -1.0531078505290368, -1.0230120575860866, -0.9909842562354062, -0.8443693083361156, -0.6490459794532075, -0.064463773491726, 0.1624247631794481], "Occ10": [-9.293259766427926, -8.492074927712482, -8.149374732121599, -7.898866712381274, -7.866730065486497, -7.677066704896657, -7.645882456512732, -7.530451756997367, -6.924046019444343, -6.332606544204721], "dipole": [-0.835320676313, -1.7325331219006, -1.1165745298478]}


unique_id: 748ffeb60a585ce4230d9b759aa6ed62
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10861161362376777, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2C)scc3SC)C)s1)SC\t\n", "E_homo_TB": -5.611640871489111, "DeltaU": 0.04334773793681679, "E_lumo_TB": -3.2117326810700413, "Name": "A4---S-D8-CH3_CH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C19H15N3S5/c1-8-12-11(23-3)7-25-16(12)9(2)13-17(8)26-19(18(13)24-4)15-14-10(5-6-20-15)21-27-22-14/h5-7H,1-4H3\n", "D_homo": -0.01300704251964735, "E_homo": -5.637654956528405, "KS_gap": 2.486603666292703, "E_gap": 2.3999081904190693, "Energy": -78603.30138517496, "CAN_SMILES": "CSc1c2c(C)c3scc(c3c(c2sc1c1nccc2c1nsn2)C)SC\t\n", "E_lumo": -3.1510512902357024, "Unit": "Monomer", "fold": 0, "D_lumo": 0.03034069541716944, "dip": 0.5447215364433766}

data:
  {"Val10": [-3.1510512902357024, -1.5926552126201903, -0.7885043328280896, -0.5912217841514271, -0.3978576750622735, -0.37500011080180495, -0.24160989651035675, 0.2488753365788628, 0.3194072491540227, 0.5163904725844172], "Occ10": [-8.397243247417562, -8.208341805636403, -7.849341989816926, -7.684685892983481, -7.380380963072982, -7.111532469152233, -6.4861603955402245, -6.467738287201729, -6.361532247548623, -5.637654956528405], "dipole": [-0.395014016733, 0.3750775778074, -0.0015131013938]}


unique_id: 53b9ebdb80b3a784488bd20ec5739864
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05579739017212258, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3C)c2cc(c(c(c2)F)F)F)s1)C\t\n", "E_homo_TB": -6.088792525426391, "DeltaU": 0.19842542688968523, "E_lumo_TB": -3.905051585584894, "Name": "A4---O-D10-F_F_F_F_F_F_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C29H13F6N3OS2/c1-10-9-40-28-19(10)21(12-5-14(30)23(34)15(31)6-12)29-20(22(28)13-7-16(32)24(35)17(33)8-13)11(2)27(41-29)26-25-18(3-4-36-26)37-39-38-25/h3-9H,1-2H3\n", "D_homo": 0.025034475142418522, "E_homo": -6.038723575141554, "KS_gap": 2.5805917936208673, "E_gap": 2.183740939841497, "Energy": -74787.77530859072, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2c(C)csc2c(c2c1sc(c2C)c1nccc2c1non2)c1cc(F)c(c(c1)F)F\t\n", "E_lumo": -3.4581317815206867, "Unit": "Monomer", "fold": 1, "D_lumo": 0.22345990203210375, "dip": 2.2873040172016395}

data:
  {"Val10": [-3.4581317815206867, -1.9884448223446118, -1.2837515584715733, -1.2180904839947753, -1.1469871323131038, -1.0904418721544684, -0.9855691904165572, -0.8188722396312835, -0.7460273592440523, -0.07107614029564724], "Occ10": [-8.593899934215662, -8.13473500644049, -7.844960956667004, -7.714237458205943, -7.6939105528457405, -7.577745145907716, -7.554615467787005, -7.201085140558425, -6.77879164084627, -6.038723575141554], "dipole": [-1.8404625197748, -1.1592781502191998, -0.7074825445446]}


unique_id: 38658d4051c172b208016654452f26f6
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05428982612069408, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2cc(c(F)c(c2)F)F)scc3)c2cc(c(c(c2)F)F)F)s1\t\n", "Energy": -72647.77994259201, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2cc(sc2c(c2c1scc2)c1cc(F)c(c(c1)F)F)c1nccc2c1non2\t\n", "Name": "A4---O-D10-F_F_F_F_F_F_H_H-S_S-p1", "E_lumo": -3.5631949429607688, "InChI": "InChI=1S/C27H9F6N3OS2/c28-14-5-10(6-15(29)22(14)32)20-12-2-4-38-26(12)21(11-7-16(30)23(33)17(31)8-11)13-9-19(39-27(13)20)25-24-18(1-3-34-25)35-37-36-24/h1-9H\n", "E_homo": -6.207189266018412, "fold": 3, "KS_gap": 2.6439943230576435, "Unit": "Monomer", "dip": 2.014262167583333}

data:
  {"Val10": [-3.5631949429607688, -2.150651894435865, -1.5803828775232007, -1.2097093770992702, -1.134714797216114, -1.11574846115713, -0.8689139785300949, -0.8031168471231748, -0.7004754990392617, -0.09621946098216258], "Occ10": [-8.926205380345236, -8.194273519061806, -7.979357992241353, -7.809504520677254, -7.723053947277838, -7.6251201689761405, -7.605065377476181, -7.513471852118162, -6.840860812367851, -6.207189266018412], "dipole": [-0.5785656957738, -1.7950224556598, -0.7073953626568]}


unique_id: b7fa4bbd1483ec0f0b1ac2f2c2392076
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05424974474833398, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3F)c2cc(c(c(c2)F)F)F)s1)F\t\n", "Energy": -78050.03421368205, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2c(F)csc2c(c2c1sc(c2F)c1nccc2c1non2)c1cc(F)c(c(c1)F)F\t\n", "Name": "A4---O-D10-F_F_F_F_F_F_F_F-S_S-p1", "E_lumo": -3.5871953854342604, "InChI": "InChI=1S/C27H7F8N3OS2/c28-10-3-8(4-11(29)20(10)33)16-18-14(32)7-40-25(18)17(9-5-12(30)21(34)13(31)6-9)19-22(35)27(41-26(16)19)24-23-15(1-2-36-24)37-39-38-23/h1-7H\n", "E_homo": -6.382784340033654, "fold": 1, "KS_gap": 2.7955889545993933, "Unit": "Monomer", "dip": 1.795303188327947}

data:
  {"Val10": [-3.5871953854342604, -2.3303558877407866, -1.5477564256799845, -1.2167299146935568, -1.1650554926332835, -1.157762841178753, -1.0861152617765941, -0.9238809782993167, -0.8685330191257538, -0.2868352200828551], "Occ10": [-8.985063608315942, -8.302738103754933, -8.096067626899863, -7.771898385191577, -7.727108443795468, -7.64087556148425, -7.6133376388275895, -7.514941266963477, -7.098035621684147, -6.382784340033654], "dipole": [-1.1154129519257998, -1.324036159336, -0.47528489715899996]}


unique_id: 74dbefe13d9e4fc70bcd786f349e2152
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05239308756435118, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2cc(c(c(c2)F)F)F)n(cc3)C)c2cc(c(c(c2)F)F)F)n1C\t\n", "Energy": -56129.3370566401, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2n(C)ccc2c(c2c1cc(n2C)c1nccc2c1non2)c1cc(F)c(c(c1)F)F\t\n", "Name": "A4---O-D10-F_F_F_F_F_F_H_H-NCH3_NCH3-p1", "E_lumo": -3.248468052202937, "InChI": "InChI=1S/C29H15F6N5O/c1-39-6-4-14-22(12-7-16(30)24(34)17(31)8-12)29-15(23(28(14)39)13-9-18(32)25(35)19(33)10-13)11-21(40(29)2)27-26-20(3-5-36-27)37-41-38-26/h3-11H,1-2H3\n", "E_homo": -5.555830318753133, "fold": 0, "KS_gap": 2.3073622665501956, "Unit": "Monomer", "dip": 2.790351991190683}

data:
  {"Val10": [-3.248468052202937, -1.7087117740141167, -1.1443476278687401, -1.077353195476748, -1.0099233809083659, -0.9786847097523922, -0.6316306923976125, -0.3742381919931227, 0.09083160654933785, 0.14457409394746318], "Occ10": [-8.539586007711026, -7.922023601888012, -7.745013535799502, -7.671461159375637, -7.609582467556226, -7.511294941236211, -7.394231558559384, -7.081055716804942, -6.273557836531844, -5.555830318753133], "dipole": [-0.12033032243359999, -1.5294341452467999, -2.330754393667]}


unique_id: 20b91f68369b2d97526491c304bbb7a4
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.11442018407304293, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2C)scc3OC)C)s1)OC\t\n", "E_homo_TB": -5.216613180573371, "DeltaU": 0.1936090115633733, "E_lumo_TB": -3.3059384994864014, "Name": "A4---S-D8-CH3_CH3_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C19H15N3O2S3/c1-8-12-11(23-3)7-25-17(12)9(2)13-16(24-4)19(26-18(8)13)15-14-10(5-6-20-15)21-27-22-14/h5-7H,1-4H3\n", "D_homo": -0.04966077949447012, "E_homo": -5.315934739562311, "KS_gap": 2.2978927042137163, "E_gap": 1.9106746810869697, "Energy": -61026.22424748925, "CAN_SMILES": "COc1c2c(C)c3scc(c3c(c2sc1c1nccc2c1nsn2)C)OC\t\n", "E_lumo": -3.018042035348595, "Unit": "Monomer", "fold": 1, "D_lumo": 0.14394823206890317, "dip": 2.546002720782792}

data:
  {"Val10": [-3.018042035348595, -1.5237559832064924, -0.4784033776944005, -0.3404144391648342, -0.24743313311957135, -0.18794904327030454, 0.43225286699707366, 0.5647451055497178, 0.932207662422773, 0.9923448255366246], "Occ10": [-8.60304295991985, -8.293595078050746, -8.00344006887292, -7.840797614605275, -7.506015932347485, -7.442259654892393, -7.258229051209597, -6.386403454374895, -6.173419935962172, -5.315934739562311], "dipole": [2.3686391177969996, 0.16768254206439998, -0.9184558503064]}


unique_id: a4e09872780ffbbd26883974d725b43d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06191128158039946, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)n(cc3OC)C)c2cc(c(c(c2)F)F)F)n1C)OC\t\n", "E_opt": 1.677048605233722, "Energy": -62363.40482635536, "CAN_SMILES": "COc1cn(c2c1c(c1cc(F)c(c(c1)F)F)c1c(c2c2cc(F)c(c(c2)F)F)c(c(n1C)c1nccc2c1non2)OC)C\t\n", "Name": "A4---O-D10-F_F_F_F_F_F_OCH3_OCH3-NCH3_NCH3-p1", "E_lumo": -3.189609824232231, "InChI": "InChI=1S/C31H19F6N5O3/c1-41-11-19(43-3)22-20(12-7-14(32)24(36)15(33)8-12)29-23(21(28(22)41)13-9-16(34)25(37)17(35)10-13)31(44-4)30(42(29)2)27-26-18(5-6-38-27)39-45-40-26/h5-11H,1-4H3\n", "E_homo": -5.24956616904888, "fold": 4, "KS_gap": 2.0599563448166496, "Unit": "Monomer", "dip": 3.9457098069378302}

data:
  {"Val10": [-3.189609824232231, -1.6937999344727634, -1.0167806501865064, -0.9902223374267239, -0.9092956753902558, -0.8209403049691354, -0.6064329489390484, -0.39456509735332507, 0.11192043071822248, 0.24400449848050104], "Occ10": [-8.041835334553301, -7.875192806540075, -7.614698208128807, -7.488981604696231, -7.436055458878837, -7.330502492490316, -7.226174038472892, -6.460744960993466, -6.245013092592282, -5.24956616904888], "dipole": [-0.9505077757155999, -1.2908277394968, -3.6054021406515995]}


unique_id: 603f5f04f5fb7a55e65bc5053a8ee0dc
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1335750442871526, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2C)occ3F)C)o1)F\t\n", "E_homo_TB": -5.384806757589984, "DeltaU": 0.4501579590011082, "E_lumo_TB": -3.574025074598467, "Name": "A4---S-D8-CH3_CH3_F_F-O_O-p1", "InChI": "InChI=1S/C17H9F2N3O2S/c1-6-10-8(18)5-23-15(10)7(2)11-12(19)17(24-16(6)11)14-13-9(3-4-20-14)21-25-22-13/h3-5H,1-2H3\n", "D_homo": -0.24585487273015882, "E_homo": -5.8765165030503015, "KS_gap": 2.711097600993733, "E_gap": 1.8107816829915167, "Energy": -42617.14223622154, "CAN_SMILES": "Fc1c(oc2c1c(C)c1occ(c1c2C)F)c1nccc2c1nsn2\t\n", "E_lumo": -3.1654189020565684, "Unit": "Monomer", "fold": 2, "D_lumo": 0.2043030862709494, "dip": 0.6813611202722724}

data:
  {"Val10": [-3.1654189020565684, -1.7057729443234853, -0.6048274771636107, -0.48071634550647174, -0.2941550829234099, 0.0598922606396323, 0.839063088061364, 0.9309287272796277, 0.9925353052387952, 1.1934369682566985], "Occ10": [-9.459847871669101, -9.411656507019947, -8.728296969790014, -8.473788876304106, -8.151116260827159, -7.830511710688064, -7.6440592936491, -7.204867523215813, -6.649428711686428, -5.8765165030503015], "dipole": [0.37373477339559996, 0.5692967106356, -0.0218300396956]}


unique_id: 1b30225aee73a82013df2c8c05c7b464
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.14971619911508557, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2C)scc3C)C)s1)C\t\n", "E_opt": 1.980548078121501, "E_homo_TB": -5.329540432574496, "DeltaU": 0.10174337234510844, "KS_gap": 2.2613206013969664, "Name": "A4---S-D8-CH3_CH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C19H15N3S3/c1-8-7-23-17-10(3)14-11(4)19(24-18(14)9(2)13(8)17)16-15-12(5-6-20-16)21-25-22-15/h5-7H,1-4H3\n", "D_homo": -0.021116035554908485, "E_homo": -5.371772503684313, "E_lumo_TB": -3.2717065758677464, "E_gap": 2.0578338567067496, "Energy": -56931.99610484707, "CAN_SMILES": "Cc1c(sc2c1c(C)c1scc(c1c2C)C)c1nccc2c1nsn2\t\n", "E_lumo": -3.1104519022873465, "V_oc": 1.529540432574496, "Unit": "Monomer", "fold": 0, "D_lumo": 0.08062733679019995, "dip": 0.5049489808869408}

data:
  {"Val10": [-3.1104519022873465, -1.467265145819906, -0.5987049153081281, -0.43649784321687496, -0.3046042551567669, -0.15945872210279205, 0.5377786219995698, 0.5720105456182238, 0.6711416249049936, 0.8848870621263983], "Occ10": [-8.912708532877149, -8.720160765368728, -8.244179201030496, -8.100475871435812, -7.743380852638039, -7.547023491086206, -7.30024343123122, -6.666218136863463, -6.191134548264035, -5.371772503684313], "dipole": [0.4146868765984, 0.28089063803139996, -0.0640992756756]}


unique_id: efb61bc8c1231a1f1a0c9f70770cb285
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1339592745262856, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2C)n(cc3F)C)C)n1C)F\t\n", "E_homo_TB": -4.843136907388932, "DeltaU": 0.21796320205518072, "E_lumo_TB": -3.273937909521745, "Name": "A4---S-D8-CH3_CH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C19H15F2N5S/c1-8-12-10(20)7-25(3)17(12)9(2)13-14(21)19(26(4)18(8)13)16-15-11(5-6-22-16)23-27-24-15/h5-7H,1-4H3\n", "D_homo": -0.06065417944831353, "E_homo": -4.964445266285559, "KS_gap": 2.0051254019775486, "E_gap": 1.5691989978671872, "Energy": -43675.72829114842, "CAN_SMILES": "Cn1c(c2nccc3c2nsn3)c(c2c1c(C)c1c(F)cn(c1c2C)C)F\t\n", "E_lumo": -2.9593198643080108, "Unit": "Monomer", "fold": 2, "D_lumo": 0.1573090226068672, "dip": 1.8086577430184658}

data:
  {"Val10": [-2.9593198643080108, -1.2699553857572194, -0.42112341011310744, -0.20922834714135974, -0.12887312421140326, 0.3509996683283131, 0.7712251027026163, 0.8832543789649364, 1.2260906314859392, 1.3253849790888554], "Occ10": [-9.22898647263837, -8.552593050230675, -8.257594414340508, -7.969752372974751, -7.7109176691109695, -7.523159105542836, -7.259644043282863, -6.459738139710564, -5.931483502819523, -4.964445266285559], "dipole": [1.4718834239656, 0.9754656880388, -0.3914954777452]}


unique_id: 54de35e3ef35e1fb26a802f674473e10
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1399818459398051, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2C)scc3F)C)s1)F\t\n", "E_homo_TB": -5.439773757359207, "DeltaU": 0.3643060360942285, "E_lumo_TB": -3.633155416429417, "Name": "A4---S-D8-CH3_CH3_F_F-S_S-p1", "InChI": "InChI=1S/C17H9F2N3S3/c1-6-10-8(18)5-23-15(10)7(2)11-12(19)17(24-16(6)11)14-13-9(3-4-20-14)21-25-22-13/h3-5H,1-2H3\n", "D_homo": -0.14079171129007584, "E_homo": -5.721357179939359, "KS_gap": 2.535230413118247, "E_gap": 1.80661834092979, "Energy": -60194.42854783162, "CAN_SMILES": "Fc1c(sc2c1c(C)c1scc(c1c2C)F)c1nccc2c1nsn2\t\n", "E_lumo": -3.1861267668211117, "Unit": "Monomer", "fold": 0, "D_lumo": 0.22351432480415268, "dip": 0.6521495046472471}

data:
  {"Val10": [-3.1861267668211117, -1.8277615878707236, -0.7407211389693007, -0.5456971353326606, -0.5319825967763796, -0.3008762952714286, 0.08402876004324605, 0.211323623865236, 0.5503502823428275, 1.0240188788689881], "Occ10": [-9.32768216974875, -8.729058888598695, -8.62285284894559, -8.163388595924149, -8.103741237758735, -7.738618860083776, -7.533417798074022, -7.015394642328144, -6.56569927688945, -5.721357179939359], "dipole": [0.1034688878188, 0.6406480959984, 0.06452273055919999]}


unique_id: 6887c9da49448a20446fa80cfea1ad51
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.15587014546882494, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2F)n(cc3F)C)F)n1C)F\t\n", "E_homo_TB": -5.263688878395526, "DeltaU": 0.24250787224916115, "E_lumo_TB": -3.5824333928799965, "Name": "A4---S-D8-F_F_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C17H9F4N5S/c1-25-5-6(18)8-10(19)16-9(11(20)15(8)25)12(21)17(26(16)2)14-13-7(3-4-22-14)23-27-24-13/h3-5H,1-2H3\n", "D_homo": -0.024109288017589492, "E_homo": -5.311907454430705, "KS_gap": 2.166271230013852, "E_gap": 1.6812554855155297, "Energy": -46938.13492685447, "CAN_SMILES": "Cn1c(c2nccc3c2nsn3)c(c2c1c(F)c1c(F)cn(c1c2F)C)F\t\n", "E_lumo": -3.145636224416853, "Unit": "Monomer", "fold": 2, "D_lumo": 0.21839858423157166, "dip": 1.3297867061726485}

data:
  {"Val10": [-3.145636224416853, -1.5042454194270214, -0.6208005607599143, -0.4049054240425846, -0.2687124369906265, 0.17486036659258392, 0.7503811810079511, 0.8913361606141734, 1.0340598803119796, 1.1575179387045338], "Occ10": [-9.436201177213928, -8.741684971714001, -8.63656738750187, -8.147116187081576, -8.081672803692973, -7.73260514377239, -7.512954835783699, -6.847663658873944, -6.384172120720896, -5.311907454430705], "dipole": [0.6165782697276, 1.1531052658835999, -0.241892883328]}


unique_id: dfaada9a376d1c1ee4afda4be8cfc799
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1679547093061628, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(cc3c(c2)scc3C)s1)C\t\n", "E_homo_TB": -5.545734894538094, "DeltaU": 0.13725423110690782, "E_lumo_TB": -3.3500209448458755, "Name": "A4---S-D8-H_H_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C17H11N3S3/c1-8-7-21-13-6-11-9(2)17(22-14(11)5-10(8)13)16-15-12(3-4-18-16)19-23-20-15/h3-7H,1-2H3\n", "D_homo": -0.03447682609287295, "E_homo": -5.61468854672384, "KS_gap": 2.470222411906034, "E_gap": 2.1957139496922182, "Energy": -54791.902415947225, "CAN_SMILES": "Cc1c2cc3scc(c3cc2sc1c1nccc2c1nsn2)C\t\n", "E_lumo": -3.144466134817806, "Unit": "Monomer", "fold": 0, "D_lumo": 0.10277740501403487, "dip": 0.4566970880395549}

data:
  {"Val10": [-3.144466134817806, -1.562042403342777, -0.6703252833242627, -0.5109754067655681, -0.4032727408811225, -0.3330401535522307, 0.22392249559451805, 0.47943741036332643, 0.6031947940021487, 0.9141665134886175], "Occ10": [-9.18686324707265, -8.757603632538256, -8.439774643773646, -8.167660783529973, -8.144122934618895, -7.617256078415098, -7.368244684906114, -6.777158957684808, -6.280333471651911, -5.61468854672384], "dipole": [0.29690363783139995, 0.3232051170902, -0.126328588819]}


unique_id: ac4d4d562574633a9ddbeae2bc3ed92d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.3611779766504824, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2F)scc3F)F)s1)F\t\n", "E_homo_TB": -5.869740867930234, "DeltaU": 0.433640647684316, "E_lumo_TB": -4.0109582999917315, "Name": "A4---S-D8-F_F_F_F-S_S-p1", "InChI": "InChI=1S/C15H3F4N3S3/c16-4-3-23-13-6(4)8(17)14-7(9(13)18)10(19)15(24-14)12-11-5(1-2-20-12)21-25-22-11/h1-3H\n", "D_homo": -0.11752597623924199, "E_homo": -6.104792820408718, "KS_gap": 2.7260638633071346, "E_gap": 1.8587825679385026, "Energy": -63456.54177676787, "CAN_SMILES": "Fc1c(sc2c1c(F)c1scc(c1c2F)F)c1nccc2c1nsn2\t\n", "E_lumo": -3.378728957101583, "Unit": "Monomer", "fold": 1, "D_lumo": 0.316114671445074, "dip": 0.9692296635985748}

data:
  {"Val10": [-3.378728957101583, -2.1178893856625267, -0.9864399547693369, -0.9462215262253221, -0.7311155197026991, -0.42599424821146914, -0.323135209039361, -0.13352627122157007, 0.30580155614183907, 0.7415919033220805], "Occ10": [-9.592965972100306, -8.98318602268026, -8.87782353599391, -8.491666756922115, -8.334357734315248, -7.968990454166068, -7.855491763058433, -7.410422333243883, -6.942876298573204, -6.104792820408718], "dipole": [-0.579003384435, 0.777142652119, 0.014509302866399999]}


unique_id: 3218df9e6ccd3e97e00612e4df72a60e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.35252819254156925, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(cc3c(c2)occ3F)o1)F\t\n", "E_homo_TB": -5.579150476576015, "DeltaU": 0.5184857493082937, "E_lumo_TB": -3.7077962482942564, "Name": "A4---S-D8-H_H_F_F-O_O-p1", "InChI": "InChI=1S/C15H5F2N3O2S/c16-8-5-21-10-4-7-11(3-6(8)10)22-15(12(7)17)14-13-9(1-2-18-14)19-23-20-13/h1-5H\n", "D_homo": -0.2861821468182706, "E_homo": -6.1515147702125565, "KS_gap": 2.9083257268983465, "E_gap": 1.871354228281759, "Energy": -40476.62421568917, "CAN_SMILES": "Fc1c2cc3occ(c3cc2oc1c1nccc2c1nsn2)F\t\n", "E_lumo": -3.24318904331421, "Unit": "Monomer", "fold": 3, "D_lumo": 0.23230360249002313, "dip": 0.568912515684478}

data:
  {"Val10": [-3.24318904331421, -1.873531139163709, -0.7332652191986241, -0.5733439035334178, -0.35119014803048365, -0.2052554847818021, 0.8192531990356245, 0.9614054796269191, 1.215478190936436, 1.5063134847648731], "Occ10": [-9.73642439922077, -9.496556031415974, -8.906585971021668, -8.79575399574442, -8.219171937274101, -7.934159880054878, -7.724822687369422, -7.341876851848502, -6.91424992047557, -6.1515147702125565], "dipole": [0.05666670202239999, 0.5659949825816, -0.010000753811599998]}


unique_id: e902dd04b0281bdb88a18dcb5422a701
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.3985064622382129, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(cc3c(c2)scc3F)s1)F\t\n", "E_homo_TB": -5.6541722678451976, "DeltaU": 0.41834784873862185, "E_lumo_TB": -3.7647496792432578, "Name": "A4---S-D8-H_H_F_F-S_S-p1", "InChI": "InChI=1S/C15H5F2N3S3/c16-8-5-21-10-4-7-11(3-6(8)10)22-15(12(7)17)14-13-9(1-2-18-14)19-23-20-13/h1-5H\n", "D_homo": -0.16245197456547178, "E_homo": -5.979076216976141, "KS_gap": 2.7261182860791835, "E_gap": 1.8894225886019398, "Energy": -58054.04742234007, "CAN_SMILES": "Fc1c2cc3scc(c3cc2sc1c1nccc2c1nsn2)F\t\n", "E_lumo": -3.2529579308969576, "Unit": "Monomer", "fold": 2, "D_lumo": 0.2558958741731501, "dip": 0.6919516592962495}

data:
  {"Val10": [-3.2529579308969576, -1.9403350918535305, -0.927173556008265, -0.7489117661626353, -0.6089636078393146, -0.3430267322231734, -0.21766387680891355, 0.12092739949228803, 0.496444526628556, 1.0172976665209694], "Occ10": [-9.480909484451962, -8.84473449058828, -8.77613458642085, -8.618036433619277, -8.222382880824977, -7.82188570131834, -7.634235983294303, -7.136077139346211, -6.674218284354627, -5.979076216976141], "dipole": [-0.139904054205, 0.6768997483234, 0.0321042853768]}


unique_id: f259102432f7b23d49e73df42f31430d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09542666487036397, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2SC)n(cc3F)C)SC)n1C)F\t\n", "E_homo_TB": -5.093672138515278, "DeltaU": 0.19741860560678592, "E_lumo_TB": -3.4148384663559193, "Name": "A4---S-D8-SCH3_SCH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C19H15F2N5S3/c1-25-7-8(20)10-15(25)19(28-4)11-12(21)17(26(2)16(11)18(10)27-3)14-13-9(5-6-22-14)23-29-24-13/h5-7H,1-4H3\n", "D_homo": -0.03001415878487812, "E_homo": -5.153700456085034, "KS_gap": 2.0736708833729307, "E_gap": 1.6788336721593589, "Energy": -65347.0728837657, "CAN_SMILES": "CSc1c2c(F)c(n(c2c(c2c1n(C)cc2F)SC)C)c1nccc2c1nsn2\t\n", "E_lumo": -3.0800295727121036, "Unit": "Monomer", "fold": 3, "D_lumo": 0.1674044468219078, "dip": 1.37823845985631}

data:
  {"Val10": [-3.0800295727121036, -1.6500712371316053, -0.6132630068311646, -0.451246414442082, -0.24133778265011308, 0.2940734487653368, 0.677454666462647, 0.8023005055424438, 0.8775671992858436, 0.9978415255135469], "Occ10": [-8.379909594520038, -8.07903329924861, -7.957860997282102, -7.632440031816695, -7.3790748165438105, -6.609427974230608, -6.38555990140814, -6.288088716668856, -6.101336974383623, -5.153700456085034], "dipole": [0.836685593915, 1.0898340910548, 0.1084441014392]}


unique_id: 6567d19ec07c9eab103a3de68ca9f896
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10276331415523648, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2OC)scc3C)OC)s1)C\t\n", "E_homo_TB": -5.383799936307083, "DeltaU": 0.11374359358185515, "E_lumo_TB": -3.3224285994171674, "Name": "A4---S-D8-OCH3_OCH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C19H15N3O2S3/c1-8-7-25-18-11(8)15(23-3)19-12(16(18)24-4)9(2)17(26-19)14-13-10(5-6-20-14)21-27-22-13/h5-7H,1-4H3\n", "D_homo": -0.02329294643685831, "E_homo": -5.4303858291808, "KS_gap": 2.288858524053626, "E_gap": 2.061371336889916, "Energy": -61026.26677344332, "CAN_SMILES": "COc1c2sc(c(c2c(c2c1c(C)cs2)OC)C)c1nccc2c1nsn2\t\n", "E_lumo": -3.1415273051271737, "Unit": "Monomer", "fold": 0, "D_lumo": 0.09045064714499684, "dip": 0.3798897103882978}

data:
  {"Val10": [-3.1415273051271737, -1.5232389668720296, -0.6407465067157755, -0.47102909208179694, -0.33189727533920726, -0.3192167694518521, 0.45940983024939214, 0.5079549429168633, 0.6194672028447203, 0.9166971723888838], "Occ10": [-8.276179790995151, -8.140014015329218, -7.972201397716944, -7.857260503150017, -7.60473884084389, -7.569935478118723, -7.3512103572548595, -6.744750196929787, -6.30985782548835, -5.4303858291808], "dipole": [0.172748496017, 0.3374216108174, -0.024915973514199996]}


unique_id: ad3caedf2ede16a3e44fc7060e57915d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0879510763683801, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2OC)scc3SC)OC)s1)SC\t\n", "E_opt": 2.256297379542957, "E_homo_TB": -5.582062094880623, "DeltaU": 0.08789277685870633, "KS_gap": 2.4900867237038224, "Name": "A4---S-D8-OCH3_OCH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C19H15N3O2S5/c1-23-14-10-9(25-3)7-27-16(10)15(24-2)11-17(14)28-19(18(11)26-4)13-12-8(5-6-20-13)21-29-22-12/h5-7H,1-4H3\n", "D_homo": -0.025986873653271125, "E_homo": -5.634035842187165, "E_lumo_TB": -3.267760924894213, "E_gap": 2.31430116998641, "Energy": -82697.61396746911, "CAN_SMILES": "CSc1csc2c1c(OC)c1c(c2OC)c(c(s1)c1nccc2c1nsn2)SC\t\n", "E_lumo": -3.143949118483343, "V_oc": 1.782062094880623, "Unit": "Monomer", "fold": 3, "D_lumo": 0.06190590320543521, "dip": 0.6180702857350188}

data:
  {"Val10": [-3.143949118483343, -1.6681123860657607, -0.8020556030682245, -0.5925823534526455, -0.48305652470456734, -0.35872770195923337, -0.1652275359399579, 0.2662634122484335, 0.31410102887927105, 0.4230282071348132], "Occ10": [-8.061536378034942, -7.926703960284201, -7.831817857217234, -7.6637875485167655, -7.4071841783069825, -7.223725013730699, -6.569073488756472, -6.4097780349698255, -6.242863393096358, -5.634035842187165], "dipole": [-0.3999617794966, 0.4619392056114, -0.0930248535048]}


unique_id: 49a66dd69149f892d98dad9b4e65eb70
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03851040970586058, "SMILES": "c1(nccc2c1non2)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": 1.749188710717135, "Energy": -82436.48543628218, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2c(SC)cn(c2c(c2c1n(C)c(c2SC)c1nccc2c1non2)c1cc(OC)c(c(c1)OC)OC)C\t\n", "Name": "A4---O-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_SCH3_SCH3-NCH3_NCH3-p1", "E_lumo": -3.0624510173403627, "InChI": "InChI=1S/C37H37N5O7S2/c1-41-17-25(50-9)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(51-10)34(42(33)2)31-30-20(11-12-38-31)39-49-40-30/h11-17H,1-10H3\n", "E_homo": -4.747842633531596, "fold": 4, "KS_gap": 1.6853916161912337, "Unit": "Monomer", "dip": 3.897404894776375}

data:
  {"Val10": [-3.0624510173403627, -1.1142246235397655, -0.561425316454745, -0.3629182554069859, -0.2776921943786677, -0.2092555585273841, -0.020599019220446, 0.20457520013119296, 0.50014527512787, 0.6601754363371737], "Occ10": [-7.296025666397442, -7.166417834763382, -6.405152099345684, -6.15807271424443, -6.103459462493524, -5.986885884765134, -5.894584863370481, -5.777331000991483, -5.731425392768375, -4.747842633531596], "dipole": [-2.4771020281566, 1.3768340697718, -2.6754548025046]}


unique_id: efa4948eda87ffcb66d6a40a87f9d0d5
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07425314995227182, "SMILES": "c1(nccc2c1nn(n2)C)c1cc(c(n1C)c1c(ccn1C)SC)SC\t\n", "E_opt": 2.4944378243235406, "E_homo_TB": -4.735243761802315, "DeltaU": 0.3480064158656324, "KS_gap": 3.1913241415517657, "Name": "A4---NCH3-D3-SCH3_SCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C18H20N6S2/c1-22-9-7-13(25-4)17(22)18-14(26-5)10-12(23(18)2)16-15-11(6-8-19-16)20-24(3)21-15/h6-10H,1-5H3\n", "D_homo": -0.23578665990114178, "E_homo": -5.206817081604599, "E_lumo_TB": -2.2399324519818142, "E_gap": 2.495311309820501, "Energy": -49610.805511922605, "CAN_SMILES": "CSc1cc(n(c1c1c(SC)ccn1C)C)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.015492940052833, "V_oc": 0.935243761802315, "Unit": "Monomer", "fold": 4, "D_lumo": 0.11221975596449063, "dip": 1.384710829128701}

data:
  {"Val10": [-2.015492940052833, -0.34985679011528964, -0.04302120130452461, 0.23584108267319087, 0.5186218062384153, 0.8347636890695139, 0.931609011930237, 1.0152023897970932, 1.1507423035844664, 1.534531692072142], "Occ10": [-8.558008116049521, -7.73353033089722, -7.615759452183759, -7.23145304736162, -7.056919217401328, -6.566515618470182, -6.255870435616004, -5.9658786947543225, -5.866421078835261, -5.206817081604599], "dipole": [-0.5438934844132, -0.7422538839991999, 1.0347285294256]}


unique_id: 5313b75f393d6613244b08dba480cae1
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10007472707202919, "SMILES": "c1(nccc2c1nn(n2)C)c1ccc(s1)c1cccs1\t\n", "E_homo_TB": -4.825367872315019, "DeltaU": 0.742054496884494, "E_lumo_TB": -3.084845988038416, "Name": "A4---NCH3-D3-H_H-S_S-p1", "InChI": "InChI=1S/C14H10N4S2/c1-18-16-9-6-7-15-14(13(9)17-18)12-5-4-11(20-12)10-3-2-8-19-10/h2-8H,1H3\n", "D_homo": -0.3938848127027157, "E_homo": -5.613137497720451, "KS_gap": 3.2246308780455912, "E_gap": 1.7405218842766033, "Energy": -42317.21469857752, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1ccc(s1)c1cccs1\t\n", "E_lumo": -2.3885066196748594, "Unit": "Monomer", "fold": 1, "D_lumo": 0.3481696841817783, "dip": 2.957852574528283}

data:
  {"Val10": [-2.3885066196748594, -1.285874046581474, -0.3812043068153607, -0.05570170719187975, 0.3365232109633497, 0.5584048526060402, 0.7304080236660656, 0.985487556258484, 1.4586935592222305, 1.576410015163643], "Occ10": [-9.145801265561879, -9.113446927578908, -8.580892891696015, -7.873015895658125, -7.810048748397739, -7.3225567677712, -7.1940918143501635, -7.03985767836405, -6.875936288953262, -5.613137497720451], "dipole": [0.08028435167979998, 2.2301409033046, 1.9413700901494]}


unique_id: e643867f6d5a188854b50a351ba89d52
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08619577787053014, "SMILES": "c1(nccc2c1nn(n2)C)c1ccc(n1C)c1cccn1C\t\n", "E_opt": 2.409663472310058, "E_homo_TB": -4.477225399519264, "DeltaU": 0.4781312638341575, "KS_gap": 3.175215001025341, "Name": "A4---NCH3-D3-H_H-NCH3_NCH3-p1", "InChI": "InChI=1S/C16H16N6/c1-20-10-4-5-12(20)13-6-7-14(21(13)2)16-15-11(8-9-17-16)18-22(3)19-15/h4-10H,1-3H3\n", "D_homo": -0.3348905278018881, "E_homo": -5.14700645512304, "E_lumo_TB": -2.258272926162238, "E_gap": 2.218952473357026, "Energy": -25798.931486317662, "CAN_SMILES": "Cn1nc2c(n1)ccnc2c1ccc(n1C)c1cccn1C\t\n", "E_lumo": -1.971791454097699, "V_oc": 0.6772253995192636, "Unit": "Monomer", "fold": 3, "D_lumo": 0.1432407360322694, "dip": 2.5285975868654402}

data:
  {"Val10": [-1.971791454097699, -0.3379109916505924, 0.005279008888727245, 0.4105109695636042, 0.8134843851984588, 1.0833397004021088, 1.2225259399167472, 1.494449320458249, 1.665309613305251, 1.7919241924766316], "Occ10": [-9.062616058485387, -8.936110324858106, -8.547096350253751, -7.6891757716775, -7.175832974327814, -7.082878879668574, -6.637401279063658, -6.567685708069229, -6.366212605944814, -5.14700645512304], "dipole": [0.5187937426632, 1.0356305950809999, 2.247693947006]}


unique_id: f05bffcdf95e8f81274fbbbf803a19fa
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08663376365957076, "SMILES": "c1(nccc2c1nn(n2)C)c1ccc(o1)c1ccco1\t\n", "E_homo_TB": -4.686535380818697, "DeltaU": 0.7144893628418112, "E_lumo_TB": -2.8842708616528063, "Name": "A4---NCH3-D3-H_H-O_O-p1", "InChI": "InChI=1S/C14H10N4O2/c1-18-16-9-6-7-15-14(13(9)17-18)12-5-4-11(20-12)10-3-2-8-19-10/h2-8H,1H3\n", "D_homo": -0.3919800156810105, "E_homo": -5.470495412180718, "KS_gap": 3.2312432448495128, "E_gap": 1.8022645191658904, "Energy": -24740.17464184754, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1ccc(o1)c1ccco1\t\n", "E_lumo": -2.239252167331205, "Unit": "Monomer", "fold": 3, "D_lumo": 0.3225093471608007, "dip": 3.066991632491926}

data:
  {"Val10": [-2.239252167331205, -0.966439586041427, -0.2071058590314591, 0.0704502784170868, 0.9101120169709868, 0.9386295495245236, 1.6965482844612245, 1.7847131751801746, 1.8225642131400692, 1.9957374737991425], "Occ10": [-9.116739505287855, -9.083922573742468, -8.515830467711753, -8.085944991298799, -8.068937875033571, -7.825205490413313, -7.728822761115003, -7.3238629143003715, -6.835690649023222, -5.470495412180718], "dipole": [0.7124791088313999, 2.2518278427003997, 1.9565486347376]}


unique_id: b71d0ac0c626ff7c3f0ac541de79d6f9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08837716655665304, "SMILES": "c1(nccc2c1nn(n2)C)c1cc(c(n1C)c1c(ccn1C)F)F\t\n", "E_opt": 2.4855533067930082, "E_homo_TB": -4.771516539372796, "DeltaU": 0.5036011211529647, "KS_gap": 3.2650942090638257, "Name": "A4---NCH3-D3-F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C16H14F2N6/c1-22-7-5-9(17)15(22)16-10(18)8-12(23(16)2)14-13-11(4-6-19-14)20-24(3)21-13/h4-8H,1-3H3\n", "D_homo": -0.301719848238184, "E_homo": -5.374956235849164, "E_lumo_TB": -2.5136245726149, "E_gap": 2.2578919667578963, "Energy": -31201.53316789422, "CAN_SMILES": "Cn1nc2c(n1)ccnc2c1cc(c(n1C)c1n(C)ccc1F)F\t\n", "E_lumo": -2.1098620267853385, "V_oc": 0.9715165393727963, "Unit": "Monomer", "fold": 3, "D_lumo": 0.20188127291478075, "dip": 3.2727877192312262}

data:
  {"Val10": [-2.1098620267853385, -0.4790564509589853, -0.12247844849567696, 0.3066178977225701, 0.7821912912704364, 0.9690246677137418, 1.1392863100682078, 1.4178492687996551, 1.500653516471805, 1.759433797563537], "Occ10": [-9.168196236259933, -9.050316512002375, -8.641030054809868, -7.80985826869557, -7.352189967151737, -7.235099373088884, -6.728504999473239, -6.643795954779384, -6.540093362640521, -5.374956235849164], "dipole": [-0.243167568947, 0.0798710637802, 3.2627641045184]}


unique_id: a78b06fc46308adb5c9199c33b4df88b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0866962409041839, "SMILES": "c1(nccc2c1nn(n2)C)c1cc(c(o1)c1c(cco1)F)F\t\n", "E_homo_TB": -4.900498509128295, "DeltaU": 0.7527757829780968, "E_lumo_TB": -3.170997236191564, "Name": "A4---NCH3-D3-F_F-O_O-p1", "InChI": "InChI=1S/C14H8F2N4O2/c1-20-18-9-2-4-17-12(11(9)19-20)10-6-8(16)14(22-10)13-7(15)3-5-21-13/h2-6H,1H3\n", "D_homo": -0.3561154089008953, "E_homo": -5.6127293269300855, "KS_gap": 3.2350528388929245, "E_gap": 1.729501272936731, "Energy": -30142.464565295555, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc(c(o1)c1occc1F)F\t\n", "E_lumo": -2.377676488037161, "Unit": "Monomer", "fold": 2, "D_lumo": 0.39666037407720145, "dip": 3.246705857745892}

data:
  {"Val10": [-2.377676488037161, -1.0520466064740863, -0.33342111295657184, -0.04163342061728188, 0.7763408432751975, 0.9728342617571533, 1.2412745848875362, 1.6574455227442089, 1.7075416844150688, 1.7817743454895425], "Occ10": [-9.219353641985744, -9.132440475023914, -8.55014402548848, -8.147415512327845, -8.093509756613573, -8.061563589420967, -7.8118991226473975, -7.476464367125023, -6.972972091516154, -5.6127293269300855], "dipole": [0.37174204453160004, 2.4486794618608, 2.099255980606]}


unique_id: 601a51a268c330cead4b7ba679055c56
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07420893437031217, "SMILES": "c1(nccc2c1nn(n2)C)c1cc(c(n1C)c1c(ccn1C)OC)OC\t\n", "E_opt": 2.2158095582708484, "E_homo_TB": -4.086116148191032, "DeltaU": 0.4460218283254047, "KS_gap": 2.867481436475772, "Name": "A4---NCH3-D3-OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C18H20N6O2/c1-22-9-7-13(25-4)17(22)18-14(26-5)10-12(23(18)2)16-15-11(6-8-19-16)20-24(3)21-15/h6-10H,1-5H3\n", "D_homo": -0.31410102887927227, "E_homo": -4.714318205949577, "E_lumo_TB": -2.1106783683660697, "E_gap": 1.9754377798249627, "Energy": -32033.481898944563, "CAN_SMILES": "COc1cc(n(c1c1c(OC)ccn1C)C)c1nccc2c1nn(n2)C\t\n", "E_lumo": -1.8468367694738048, "V_oc": 0.2861161481910324, "Unit": "Monomer", "fold": 1, "D_lumo": 0.13192079944613244, "dip": 2.731832472992852}

data:
  {"Val10": [-1.8468367694738048, -0.18242513190735798, 0.14201622366117264, 0.6601482249511493, 0.845811511795407, 1.131531065051263, 1.2811664767992585, 1.3909099966355316, 1.544327791040914, 1.6315674946350356], "Occ10": [-8.699425689218158, -8.552184879440308, -8.4008623617588, -7.563540802402997, -7.03637462095293, -6.916807790761862, -6.256305817792395, -5.9730080778927075, -5.785276725710597, -4.714318205949577], "dipole": [1.1268203079738, 1.7383811710974, 1.7807907114566]}


unique_id: 454f2d63a2a8931a4ffb4ce267210407
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08028380492498176, "SMILES": "c1(nccc2c1nn(n2)C)c1cc(c(n1C)c1c(ccn1C)C)C\t\n", "E_opt": 2.488470367374248, "E_homo_TB": -4.552573727420737, "DeltaU": 0.4557635045221269, "KS_gap": 3.301230929704185, "Name": "A4---NCH3-D3-CH3_CH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C18H20N6/c1-11-7-9-22(3)17(11)18-12(2)10-14(23(18)4)16-15-13(6-8-19-16)20-24(5)21-15/h6-10H,1-5H3\n", "D_homo": -0.3517615871369957, "E_homo": -5.256096901694728, "E_lumo_TB": -2.1628698067608054, "E_gap": 2.3897039206599313, "Energy": -27939.360155542883, "CAN_SMILES": "Cn1nc2c(n1)ccnc2c1cc(c(n1C)c1c(C)ccn1C)C\t\n", "E_lumo": -1.9548659719905428, "V_oc": 0.7525737274207367, "Unit": "Monomer", "fold": 4, "D_lumo": 0.10400191738513143, "dip": 2.6773628687220654}

data:
  {"Val10": [-1.9548659719905428, -0.222806828767519, 0.03436798054877583, 0.5736160173936615, 0.6999584827047985, 0.9281531659051423, 1.213110800352316, 1.4272916197501107, 1.497714686781173, 1.7892302652602194], "Occ10": [-9.030833159608926, -8.904517905683814, -8.544103097791071, -7.685420600406139, -7.125138162164417, -7.002197120106326, -6.331191552131454, -6.231597879282269, -6.013498620296966, -5.256096901694728], "dipole": [0.14639186087, 0.9795695911304, 2.4874253295355997]}


unique_id: e2ab3510b6a13a7fba5b7c5c11c940ab
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10223763698903357, "SMILES": "c1(nccc2c1nn(n2)C)c1cc(c(s1)c1c(ccs1)F)F\t\n", "E_homo_TB": -5.028419234828847, "DeltaU": 0.7513880022908528, "E_lumo_TB": -3.3513815141470937, "Name": "A4---NCH3-D3-F_F-S_S-p1", "InChI": "InChI=1S/C14H8F2N4S2/c1-20-18-9-2-4-17-12(11(9)19-20)10-6-8(16)14(22-10)13-7(15)3-5-21-13/h2-6H,1H3\n", "D_homo": -0.34533970003524495, "E_homo": -5.7190986348993365, "KS_gap": 3.1798137252634584, "E_gap": 1.6770377206817528, "Energy": -47719.833145089004, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc(c(s1)c1sccc1F)F\t\n", "E_lumo": -2.539284909635878, "Unit": "Monomer", "fold": 2, "D_lumo": 0.40604830225560784, "dip": 3.137061052752137}

data:
  {"Val10": [-2.539284909635878, -1.3640251472434568, -0.5306220274751613, -0.1786699606359953, 0.12525400987016244, 0.44972257682471745, 0.5596021535911123, 0.9669838137619143, 1.3554807720318056, 1.4411150038504892], "Occ10": [-9.244469751286234, -9.192632060909816, -8.68386077641222, -8.181266476542158, -7.935983042918512, -7.4743690904011455, -7.248759488873117, -7.110688916185478, -7.008265259189758, -5.7190986348993365], "dipole": [-0.27799050584539997, 2.4711304501041997, 1.9124297701933999]}


unique_id: 2879e853ddbc9a77842e0f36cddcac59
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06020557585844483, "SMILES": "c1(nccc2c1nn(n2)C)c1cc(c(o1)c1c(cco1)OC)OC\t\n", "E_opt": 2.0423288089477865, "E_homo_TB": -4.376053466280667, "DeltaU": 0.642923417597725, "KS_gap": 2.9435100490278536, "Name": "A4---NCH3-D3-OCH3_OCH3-O_O-p1", "InChI": "InChI=1S/C16H14N4O4/c1-20-18-9-4-6-17-14(13(9)19-20)11-8-12(22-3)16(24-11)15-10(21-2)5-7-23-15/h4-8H,1-3H3\n", "D_homo": -0.3903473325195481, "E_homo": -5.156748131319763, "E_lumo_TB": -2.7183902524482635, "E_gap": 1.6576632138324037, "Energy": -30974.504291220765, "CAN_SMILES": "COc1cc(oc1c1occc1OC)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.2132380822919098, "V_oc": 0.5760534662806671, "Unit": "Monomer", "fold": 3, "D_lumo": 0.25257608507817686, "dip": 1.3093695502218}

data:
  {"Val10": [-2.2132380822919098, -0.6750056417204539, -0.1281656281747697, 0.1472135983918268, 0.9058670407511855, 0.9832017998324372, 1.1351773907785283, 1.5565729147518794, 1.5742331042816937, 1.6970108780236388], "Occ10": [-9.095296933100654, -8.961416913860766, -8.534987283472908, -7.803463592979844, -7.684332144965163, -7.346992592421082, -7.111015452817769, -6.886249404256496, -6.572202798149274, -5.156748131319763], "dipole": [-0.5546227026284, -0.026990292424799996, 1.1857966945864]}


unique_id: 5923ced324cb67f26ef2e2059fd2a400
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07681313046510109, "SMILES": "c1(nccc2c1nn(n2)C)c1cc(c(s1)c1c(ccs1)OC)OC\t\n", "E_opt": 2.14249392090278, "E_homo_TB": -4.783108589819177, "DeltaU": 0.5512210466956073, "KS_gap": 3.13096928734972, "Name": "A4---NCH3-D3-OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C16H14N4O2S2/c1-20-18-9-4-6-17-14(13(9)19-20)12-8-11(22-3)16(24-12)15-10(21-2)5-7-23-15/h4-8H,1-3H3\n", "D_homo": -0.34884996883238806, "E_homo": -5.480808527483953, "E_lumo_TB": -2.7545813958606717, "E_gap": 2.0285271939585052, "Energy": -48551.667686279034, "CAN_SMILES": "COc1cc(sc1c1sccc1OC)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.349839240134233, "V_oc": 0.9831085898191769, "Unit": "Monomer", "fold": 4, "D_lumo": 0.20237107786321928, "dip": 1.8840817807816082}

data:
  {"Val10": [-2.349839240134233, -0.9063024229275755, -0.4421850228959677, -0.14242439445153815, 0.3198154199443882, 0.6596312086166863, 0.9607524063623342, 1.0080457952726847, 1.1259255195302433, 1.4118083411022457], "Occ10": [-8.774474691873364, -8.611832237605721, -8.491503488605968, -7.853423697720581, -7.449579517732946, -7.378367320507178, -6.723443681672707, -6.582107742662144, -6.129800084165112, -5.480808527483953], "dipole": [-1.6466137193387997, 0.6870298770064, 0.6053241809634]}


unique_id: a52dc3e47acc4ea4b944ab35ab7aa5d8
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07714628278954266, "SMILES": "c1(nccc2c1nn(n2)C)c1cc(c(s1)c1c(ccs1)C)C\t\n", "E_homo_TB": -4.890130971053013, "DeltaU": 0.7284215924862862, "E_lumo_TB": -2.78217374128938, "Name": "A4---NCH3-D3-CH3_CH3-S_S-p1", "InChI": "InChI=1S/C16H14N4S2/c1-9-5-7-21-15(9)16-10(2)8-12(22-16)14-13-11(4-6-17-14)18-20(3)19-13/h4-8H,1-3H3\n", "D_homo": -0.46455278220799734, "E_homo": -5.819236535469008, "KS_gap": 3.564800414736206, "E_gap": 2.1079572297636333, "Energy": -44457.589244355935, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc(c(s1)c1sccc1C)C\t\n", "E_lumo": -2.254436120732802, "Unit": "Monomer", "fold": 0, "D_lumo": 0.2638688102782889, "dip": 2.5869143812603554}

data:
  {"Val10": [-2.254436120732802, -0.8774311423557218, -0.5014514216570396, -0.10098145353642683, 0.33255034860379207, 0.5931537925591572, 0.700883669829627, 1.022086870461258, 1.1323746180180183, 1.4439721993830479], "Occ10": [-9.072357734682113, -8.984601014753528, -8.53749073098715, -7.798157372705092, -7.388027362545828, -7.288243209994475, -6.817050849596531, -6.711552305980059, -6.557209324449848, -5.819236535469008], "dipole": [0.09731252483219999, 1.652230215475, 1.9881628714856]}


unique_id: 4838527c7a9f344c758da2d49a37a294
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.11141797923105087, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2C)scc3C)C)s1)C\t\n", "E_opt": 2.3461031168335467, "E_homo_TB": -5.150135764515842, "DeltaU": 0.21200390851584494, "KS_gap": 3.008109879449701, "Name": "A4---NCH3-D8-CH3_CH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C20H18N4S2/c1-9-8-25-18-11(3)15-12(4)20(26-19(15)10(2)14(9)18)17-16-13(6-7-21-17)22-24(5)23-16/h6-8H,1-5H3\n", "D_homo": -0.04859953543951967, "E_homo": -5.247334835394882, "E_lumo_TB": -2.566033702097831, "E_gap": 2.5841020624180113, "Energy": -48672.743240883676, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1sc2c(c1C)c(C)c1c(c2C)c(C)cs1\t\n", "E_lumo": -2.2392249559451805, "V_oc": 1.3501357645158423, "Unit": "Monomer", "fold": 1, "D_lumo": 0.16340437307632527, "dip": 2.854469175276873}

data:
  {"Val10": [-2.2392249559451805, -1.0669040232433908, -0.27303904736850093, -0.05330710522173542, -0.012517237571208933, 0.6263244721228608, 0.6831962689137884, 0.8113891084745825, 0.8964246898007301, 1.0916935959115894], "Occ10": [-8.785059921036842, -8.656077951281343, -8.063033004266282, -7.8325797760259155, -7.612602931404932, -7.307345602983579, -7.024619302190404, -6.530351686443797, -6.030451313790147, -5.247334835394882], "dipole": [-0.7614750756004, 2.5705790582747996, -0.9799353483797999]}


unique_id: 5f5f1ff4ffe1530ad81cc9e3fba2914f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10557542885662723, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2C)n(cc3F)C)C)n1C)F\t\n", "E_homo_TB": -4.648276172068438, "DeltaU": 0.32721691694301525, "E_lumo_TB": -2.590741640607956, "Name": "A4---NCH3-D8-CH3_CH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C20H18F2N6/c1-9-13-11(21)8-26(3)18(13)10(2)14-15(22)20(27(4)19(9)14)17-16-12(6-7-23-17)24-28(5)25-16/h6-8H,1-5H3\n", "D_homo": -0.0877022971565351, "E_homo": -4.823680766381508, "KS_gap": 2.7119683653465123, "E_gap": 2.057534531460482, "Energy": -35416.46468685096, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1n(C)c2c(c1F)c(C)c1c(c2C)c(F)cn1C\t\n", "E_lumo": -2.1117124010349957, "Unit": "Monomer", "fold": 0, "D_lumo": 0.23951461978648014, "dip": 3.5113145406836166}

data:
  {"Val10": [-2.1117124010349957, -0.8277703628612515, -0.11869606583828993, 0.2131467867288686, 0.4754101252317201, 0.8775671992858436, 1.0042906240013219, 1.1023604592331413, 1.426203164309136, 1.5963559611195044], "Occ10": [-9.029799126940002, -8.496265481160233, -8.073999192834101, -7.722155971539033, -7.562724460822266, -7.300542756477487, -6.984047125628073, -6.309449654697984, -5.760405518884326, -4.823680766381508], "dipole": [-0.0412886303732, 3.2967358106813998, -1.2079561445636]}


unique_id: 795ad8d38f2af6d061f33117f882e119
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10752149320502485, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2C)occ3F)C)o1)F\t\n", "E_homo_TB": -5.097400098400618, "DeltaU": 0.6707878768866768, "E_lumo_TB": -3.089526346434608, "Name": "A4---NCH3-D8-CH3_CH3_F_F-O_O-p1", "InChI": "InChI=1S/C18H12F2N4O2/c1-7-11-9(19)6-25-16(11)8(2)12-13(20)18(26-17(7)12)15-14-10(4-5-21-15)22-24(3)23-14/h4-6H,1-3H3\n", "D_homo": -0.31045470315200596, "E_homo": -5.71830950470463, "KS_gap": 3.3494495057393636, "E_gap": 2.00787375196601, "Energy": -34357.89456146946, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1oc2c(c1F)c(C)c1c(c2C)c(F)co1\t\n", "E_lumo": -2.368859998965266, "Unit": "Monomer", "fold": 2, "D_lumo": 0.3603331737346709, "dip": 3.10868863699347}

data:
  {"Val10": [-2.368859998965266, -1.2321315591833488, -0.25426319101168754, -0.024626304352052354, 0.1836768556644789, 0.9172141887233467, 1.0390667753404632, 1.1370277650281853, 1.1488102951767363, 1.7524948941273237], "Occ10": [-9.239109108239436, -9.143134549731492, -8.640703518177574, -8.333405335804395, -7.864580365990572, -7.58816710675505, -7.383891231870125, -7.012020430461122, -6.462976294647464, -5.71830950470463], "dipole": [-0.9508310858068, 2.9170777524074, -0.5005224015422]}


unique_id: 47622a7a37d91842d0cc73839a3b3203
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.081421524085434, "SMILES": "c1(nccc2c1nn(n2)C)c1cc(c(o1)c1c(cco1)C)C\t\n", "E_homo_TB": -4.494994434593176, "DeltaU": 0.6725294055922366, "E_lumo_TB": -2.7638332671089567, "Name": "A4---NCH3-D3-CH3_CH3-O_O-p1", "InChI": "InChI=1S/C16H14N4O2/c1-9-5-7-21-15(9)16-10(2)8-12(22-16)14-13-11(4-6-17-14)18-20(3)19-13/h4-8H,1-3H3\n", "D_homo": -0.37529943604807325, "E_homo": -5.245593306689322, "KS_gap": 3.0762199786686923, "E_gap": 1.731161167484219, "Energy": -26880.643428819178, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc(c(o1)c1occc1C)C\t\n", "E_lumo": -2.16937332802063, "Unit": "Monomer", "fold": 1, "D_lumo": 0.29722996954416336, "dip": 3.049479180739728}

data:
  {"Val10": [-2.16937332802063, -0.8247498990125468, -0.12163489552892158, 0.15034290778462903, 0.8596076845097612, 0.8789821913591106, 1.3150990751716445, 1.5412529044201608, 1.8279248561868695, 1.875898529747829], "Occ10": [-9.06517392877168, -9.03894215264419, -8.497299513829159, -7.813994399371273, -7.743707389270333, -7.617500980889318, -7.578806389962667, -7.253766383901601, -6.720722543070271, -5.245593306689322], "dipole": [0.9978183107119999, 2.0058229226936, 2.0689021956994]}


unique_id: 8e62bc8c2a25897371b48d2d519ead3f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.034557732170644805, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2cc(c(OC)c(c2)OC)OC)scc3)c2cc(c(c(c2)OC)OC)OC)s1\t\n", "E_opt": 1.8389509098051349, "Energy": -75143.53195441485, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2sc(cc2c(c2c1ccs2)c1cc(OC)c(c(c1)OC)OC)c1nccc2c1non2\t\n", "Name": "A4---O-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_H_H-S_S-p1", "E_lumo": -3.182725343568066, "InChI": "InChI=1S/C33H27N3O7S2/c1-37-21-11-16(12-22(38-2)30(21)41-5)26-18-8-10-44-32(18)27(17-13-23(39-3)31(42-6)24(14-17)40-4)19-15-25(45-33(19)26)29-28-20(7-9-34-29)35-43-36-28/h7-15H,1-6H3\n", "E_homo": -5.621817929862224, "fold": 2, "KS_gap": 2.4390925862941577, "Unit": "Monomer", "dip": 3.8140351634455447}

data:
  {"Val10": [-3.182725343568066, -1.6380165931228106, -0.9028737882885052, -0.5363364185402784, -0.49799557563194496, -0.3705374434938088, -0.3349449505739364, -0.09997463225352526, -0.04579676267901007, 0.4926621439711689], "Occ10": [-7.687325397427843, -7.516192990720598, -7.421143619337484, -7.126988536414073, -6.674082227424505, -6.613400836590166, -6.366647988121204, -6.2512172886058375, -6.230182887209002, -5.621817929862224], "dipole": [2.5808698253049998, -2.2763142611405995, -1.6444964449208]}


unique_id: 87deef62f569d751bca9213d0ac25af5
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.35580839471065867, "SMILES": "c1(nccc2c1nsn2)c1cc2c(s1)c1c(C2)ccs1\t\n", "E_homo_TB": -4.7723873037255755, "DeltaU": 0.6445561007591869, "E_lumo_TB": -3.5558206573481645, "Name": "A4---S-D6-S_S-C-p1", "InChI": "InChI=1S/C14H7N3S3/c1-3-15-12(11-9(1)16-20-17-11)10-6-8-5-7-2-4-18-13(7)14(8)19-10/h1-4,6H,5H2\n", "D_homo": -0.39222491815522975, "E_homo": -5.556837140036035, "KS_gap": 2.5056788478957848, "E_gap": 1.216566646377411, "Energy": -51613.46958961148, "CAN_SMILES": "c1cc2c(s1)c1c(C2)cc(s1)c1nccc2c1nsn2\t\n", "E_lumo": -3.0511582921402502, "Unit": "Monomer", "fold": 4, "D_lumo": 0.25233118260395715, "dip": 2.7023072774400663}

data:
  {"Val10": [-3.0511582921402502, -1.67545946029234, -0.47647136928667044, -0.37192522418105145, -0.2540999226955413, 0.07300814870337731, 0.3378565688785437, 0.9640721954573072, 0.9694328385041073, 1.128102430412193], "Occ10": [-9.548774681196733, -9.21845566624694, -8.635234029586677, -8.13410914456193, -7.998514808002507, -7.478287529988655, -7.249031602733361, -7.129872943332655, -6.998822908239303, -5.556837140036035], "dipole": [2.0603682835044, 1.7394087990051998, -0.17833728712179997]}


unique_id: 6d08e950d0b75df91a5398780ce3978a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12448538731519683, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2C)scc3F)C)s1)F\t\n", "E_opt": 2.2689316260657506, "E_homo_TB": -5.207851114273525, "DeltaU": 0.5475747209683424, "KS_gap": 3.156221453580333, "Name": "A4---NCH3-D8-CH3_CH3_F_F-S_S-p1", "InChI": "InChI=1S/C18H12F2N4S2/c1-7-11-9(19)6-25-16(11)8(2)12-13(20)18(26-17(7)12)15-14-10(4-5-21-15)22-24(3)23-14/h4-6H,1-3H3\n", "D_homo": -0.18963614920381566, "E_homo": -5.587123412681156, "E_lumo_TB": -3.1467791026298766, "E_gap": 2.061072011643648, "Energy": -51935.19522164339, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1sc2c(c1F)c(C)c1c(c2C)c(F)cs1\t\n", "E_lumo": -2.430901959100823, "V_oc": 1.4078511142735246, "Unit": "Monomer", "fold": 1, "D_lumo": 0.3579385717645267, "dip": 3.224803418687787}

data:
  {"Val10": [-2.430901959100823, -1.3554535606457812, -0.4547838946252497, -0.31932561499594964, -0.11730828515104717, 0.17401681362582852, 0.3637073856016926, 0.8097836366991448, 0.9644531548616483, 1.2243763141664041], "Occ10": [-9.191189857450524, -8.628240703378413, -8.425679145813024, -7.980555293226424, -7.884499100560409, -7.4870223849024775, -7.297032487680344, -6.878548582011601, -6.345885700584612, -5.587123412681156], "dipole": [-1.0698722346692, 3.0198743484091994, -0.36754511353639996]}


unique_id: 547209f968885612fb20f31845cf6d21
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.22953351358290514, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(c(c3c(c2C)scc3)C)s1\t\n", "E_homo_TB": -5.010677411140959, "DeltaU": 0.5470849160199038, "E_lumo_TB": -3.064192546045922, "Name": "A4---NCH3-D8-CH3_CH3_H_H-S_S-p1", "InChI": "InChI=1S/C18H14N4S2/c1-9-11-5-7-23-17(11)10(2)12-8-14(24-18(9)12)16-15-13(4-6-19-16)20-22(3)21-15/h4-8H,1-3H3\n", "D_homo": -0.20838479417460487, "E_homo": -5.427446999490169, "KS_gap": 3.0406546971348445, "E_gap": 1.9464848650950368, "Energy": -46532.79557372351, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc2c(s1)c(C)c1c(c2C)scc1\t\n", "E_lumo": -2.386792302355324, "Unit": "Monomer", "fold": 1, "D_lumo": 0.33870012184529896, "dip": 2.9190136914080385}

data:
  {"Val10": [-2.386792302355324, -1.1365923828517954, -0.2981823680550163, -0.11053265003097973, -0.07869532838247006, 0.4388380224149705, 0.8011848387154448, 0.8594716275796395, 0.9878821582286285, 1.226362745346183], "Occ10": [-8.90786490616481, -8.701793079802279, -8.243526127765909, -7.899356517329713, -7.787408875225466, -7.359781943852536, -7.167179753572063, -6.874167548861677, -6.042968551361356, -5.427446999490169], "dipole": [-0.3814072878712, 2.8936326873033997, 0.0453793163856]}


unique_id: b401795c08b130bd135ea183b3468fd3
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.16492870189766104, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(cc3c(c2)scc3OC)s1)OC\t\n", "E_opt": 2.282409425570222, "E_homo_TB": -5.1468703981929185, "DeltaU": 0.42574934573724965, "KS_gap": 3.0970911117493825, "Name": "A4---NCH3-D8-H_H_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C18H14N4O2S2/c1-22-20-11-4-5-19-16(15(11)21-22)18-17(24-3)10-7-13-9(6-14(10)26-18)12(23-2)8-25-13/h4-8H,1-3H3\n", "D_homo": -0.1200838465255325, "E_homo": -5.3870380912439835, "E_lumo_TB": -2.9012779779180353, "E_gap": 2.245592420274883, "Energy": -50626.74807590981, "CAN_SMILES": "COc1c2cc3scc(c3cc2sc1c1nccc2c1nn(n2)C)OC\t\n", "E_lumo": -2.289946979494601, "V_oc": 1.3468703981929184, "Unit": "Monomer", "fold": 3, "D_lumo": 0.30566549921171715, "dip": 3.1618911687651545}

data:
  {"Val10": [-2.289946979494601, -1.1265785927948282, -0.3769593305955594, -0.13635625536810425, 0.005142951958605409, 0.23352811486111966, 0.6750056417204539, 0.7779463150506352, 1.0707952514448753, 1.1457898313280315], "Occ10": [-8.585600461478231, -8.276125368223102, -8.001752962939408, -7.802021389520552, -7.564275509825655, -7.289413299593521, -7.098715906334757, -6.37366852571549, -6.063404302265655, -5.3870380912439835], "dipole": [0.9037955677276001, 2.7647684526747995, -1.2396631550405999]}


unique_id: 8282d8e16aec3388585eb33267e91c25
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09470566729907706, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2OC)scc3C)OC)s1)C\t\n", "E_opt": 2.3569414118901477, "E_homo_TB": -5.200558462818994, "DeltaU": 0.23965067671660245, "KS_gap": 3.028463996195928, "Name": "A4---NCH3-D8-OCH3_OCH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C20H18N4O2S2/c1-9-8-27-19-12(9)16(25-4)20-13(17(19)26-5)10(2)18(28-20)15-14-11(6-7-21-15)22-24(3)23-14/h6-8H,1-5H3\n", "D_homo": -0.054150658188491185, "E_homo": -5.308859779195976, "E_lumo_TB": -2.651395820056271, "E_gap": 2.549162642762723, "Energy": -52767.014774802, "CAN_SMILES": "COc1c2sc(c(c2c(c2c1c(C)cs2)OC)C)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.2803957830000483, "V_oc": 1.4005584628189938, "Unit": "Monomer", "fold": 0, "D_lumo": 0.18550001852811127, "dip": 2.9566046903175676}

data:
  {"Val10": [-2.2803957830000483, -1.1156396156130326, -0.31967936301426636, -0.20438472042902237, -0.06797404228886937, 0.5591939828007468, 0.6221067072890839, 0.7969942852676921, 0.8525599355294501, 1.159667638200459], "Occ10": [-8.095332919477206, -7.906377054924, -7.8427024116269815, -7.753938870415494, -7.463430113219351, -7.356353309213465, -7.084239448969792, -6.611713730656655, -6.1434601999493434, -5.308859779195976], "dipole": [-0.9829521467071999, 2.7299671206174, -0.5679752568902]}


unique_id: d92455b47519b9a67476101c64d7ff06
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.14039098093523947, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(c(c3c(c2OC)scc3)OC)s1\t\n", "E_homo_TB": -5.154816122912035, "DeltaU": 0.45886560252890396, "E_lumo_TB": -3.046668413446229, "Name": "A4---NCH3-D8-OCH3_OCH3_H_H-S_S-p1", "InChI": "InChI=1S/C18H14N4O2S2/c1-22-20-11-4-6-19-14(13(11)21-22)12-8-10-16(24-3)17-9(5-7-25-17)15(23-2)18(10)26-12/h4-8H,1-3H3\n", "D_homo": -0.15755392508108557, "E_homo": -5.469923973074206, "KS_gap": 3.0258789145236133, "E_gap": 2.1081477094658054, "Energy": -50626.87908240668, "CAN_SMILES": "COc1c2cc(sc2c(c2c1scc2)OC)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.4440450585505924, "Unit": "Monomer", "fold": 0, "D_lumo": 0.3013116774478184, "dip": 4.000686826254963}

data:
  {"Val10": [-2.4440450585505924, -1.1738719817051784, -0.3287135431743563, -0.1904797021705707, -0.12996157965237795, 0.45358659364017756, 0.7657556141117186, 0.8381106895505112, 0.8949280635693899, 1.1190410388660785], "Occ10": [-8.251009258922611, -7.962650201222392, -7.901342948509492, -7.822130603792559, -7.732251395754074, -7.409578780277128, -7.235779657739493, -6.9400735258126955, -6.1483582494337305, -5.469923973074206], "dipole": [-0.7243826136985999, 2.9077912292218, -2.6505688215932]}


unique_id: e7672deaf5852a8584cb33ee890607b7
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08418841714147879, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2OC)scc3OC)OC)s1)OC\t\n", "E_opt": 2.238707939606684, "E_homo_TB": -5.020827258128048, "DeltaU": 0.427354817512688, "KS_gap": 3.0531175119340053, "Name": "A4---NCH3-D8-OCH3_OCH3_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C20H18N4O4S2/c1-24-22-9-6-7-21-14(13(9)23-24)20-17(28-5)12-16(27-4)18-11(10(25-2)8-29-18)15(26-3)19(12)30-20/h6-8H,1-5H3\n", "D_homo": -0.16457446267537357, "E_homo": -5.3499761834787956, "E_lumo_TB": -2.822419381219419, "E_gap": 2.1984078769086293, "Energy": -56861.102335260555, "CAN_SMILES": "COc1c2c(sc1c1nccc3c1nn(n3)C)c(OC)c1c(c2OC)scc1OC\t\n", "E_lumo": -2.2968586715447903, "V_oc": 1.2208272581280484, "Unit": "Monomer", "fold": 2, "D_lumo": 0.26278035483731443, "dip": 2.885714887577581}

data:
  {"Val10": [-2.2968586715447903, -1.171967184683473, -0.29875380716152794, -0.1852551160538922, -0.07741639323932481, 0.511710114188226, 0.6460255156045027, 0.7624358250167458, 0.9600721217117251, 1.245710040809508], "Occ10": [-7.870049854581469, -7.815110066198272, -7.7887966559127095, -7.625963721942896, -7.423211684675334, -7.292515397600299, -7.136757423996821, -6.5907609634178925, -6.137800231656276, -5.3499761834787956], "dipole": [-0.982248845589, 2.6949543152928, -0.315846254071]}


unique_id: 2ed161a60f9fd917c2fba8843a3e3b9c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0872794917185254, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2SC)scc3OC)SC)s1)OC\t\n", "E_opt": 2.271375208525569, "E_homo_TB": -5.171904873335336, "DeltaU": 0.43987205508389593, "KS_gap": 3.126805945287991, "Name": "A4---NCH3-D8-SCH3_SCH3_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C20H18N4O2S4/c1-24-22-9-6-7-21-14(13(9)23-24)20-15(26-3)12-17(28-5)18-11(10(25-2)8-29-18)16(27-4)19(12)30-20/h6-8H,1-5H3\n", "D_homo": -0.14721359839182657, "E_homo": -5.466332070118989, "E_lumo_TB": -2.924843038215137, "E_gap": 2.247061835120199, "Energy": -74438.26479424715, "CAN_SMILES": "COc1c2c(sc1c1nccc3c1nn(n3)C)c(SC)c1c(c2SC)scc1OC\t\n", "E_lumo": -2.339526124830998, "V_oc": 1.371904873335336, "Unit": "Monomer", "fold": 4, "D_lumo": 0.29265845669206936, "dip": 2.9917236671202625}

data:
  {"Val10": [-2.339526124830998, -1.4438905652249747, -0.6443111982849676, -0.29891707547767415, -0.10598834856491042, 0.15793488448542747, 0.5224041888958023, 0.7178363633228079, 0.8463829509019187, 0.925159913442462], "Occ10": [-7.852471299209729, -7.7310268833829765, -7.673093842537099, -7.392109070449483, -7.104321451855776, -6.675823756130065, -6.405995652312439, -6.339191699622617, -6.251761516326326, -5.466332070118989], "dipole": [-0.7424518860125999, 2.3152993071139996, 1.7431479615457999]}


unique_id: 75c2f186ad69472a1d8612340357bc34
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0771142075900863, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2SC)scc3SC)SC)s1)SC\t\n", "E_opt": 2.6238551762653515, "E_homo_TB": -5.700513258244693, "DeltaU": 0.16003016120930402, "KS_gap": 3.50874495952601, "Name": "A4---NCH3-D8-SCH3_SCH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C20H18N4S6/c1-24-22-9-6-7-21-14(13(9)23-24)20-17(28-5)12-16(27-4)18-11(10(25-2)8-29-18)15(26-3)19(12)30-20/h6-8H,1-5H3\n", "D_homo": -0.03956535527943039, "E_homo": -5.779643968803554, "E_lumo_TB": -2.5118286211372913, "E_gap": 3.188684637107402, "Energy": -92015.41100803629, "CAN_SMILES": "CSc1c2c(sc1c1nccc3c1nn(n3)C)c(SC)c1c(c2SC)scc1SC\t\n", "E_lumo": -2.270899009277544, "V_oc": 1.900513258244693, "Unit": "Monomer", "fold": 2, "D_lumo": 0.12046480592987363, "dip": 3.1349916407116387}

data:
  {"Val10": [-2.270899009277544, -1.6745886959395602, -0.8064094248321233, -0.5147577894229551, -0.2947265220299216, 0.01629962022859598, 0.07461362047881498, 0.2427527747233802, 0.6360661483195843, 0.6661891526485588], "Occ10": [-7.8945401020034005, -7.456273518694942, -7.137383285875383, -7.023993440311843, -6.690028099634784, -6.629183440484299, -6.483493679709837, -6.058914423571634, -5.979946981328921, -5.779643968803554], "dipole": [-1.6089783404914, 2.1636269689289995, -1.5993997706904]}


unique_id: e19f3c1ca3254defc7cf53c3bea18117
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04591272778318771, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3C)C)c2cc(c(c(c2)C)C)C)n1C)C\t\n", "E_opt": 2.1058048091290402, "E_homo_TB": -4.354474837163345, "DeltaU": 0.12212470047735957, "KS_gap": 2.5362100230151245, "Name": "A4---NCH3-D10-CH3_CH3_CH3_CH3_CH3_CH3_CH3_CH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C38H40N6/c1-19-14-27(15-20(2)24(19)6)32-30-23(5)18-42(9)37(30)33(28-16-21(3)25(7)22(4)17-28)31-26(8)36(43(10)38(31)32)35-34-29(12-13-39-35)40-44(11)41-34/h12-18H,1-11H3\n", "D_homo": -0.05058596661929826, "E_homo": -4.455646770401941, "E_lumo_TB": -2.062514215102939, "E_gap": 2.2919606220604054, "Energy": -49013.51958059808, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1n(C)c2c(c1C)c(c1cc(C)c(c(c1)C)C)c1c(c2c2cc(C)c(c(c2)C)C)c(C)cn1C\t\n", "E_lumo": -1.9194367473868168, "V_oc": 0.5544748371633446, "Unit": "Monomer", "fold": 3, "D_lumo": 0.07153873385806109, "dip": 3.0557389591660513}

data:
  {"Val10": [-1.9194367473868168, -0.503628332538989, -0.22310615401378703, -0.15578518498950247, -0.1209546108783124, -0.013850595486402927, 0.036925850835066346, 0.38974868202701207, 0.636120571091633, 0.7662726304461815], "Occ10": [-7.233684381015617, -7.08497415639245, -6.749974783046465, -6.523167880533364, -6.427547070043738, -6.348715684731146, -6.240632059442359, -5.8509378001873955, -5.288859410468066, -4.455646770401941], "dipole": [2.5418830001093995, 1.6749234321122, -0.26646368773539997]}


unique_id: cd1f227beb49e0d117b9a60895810983
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04626304354809799, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)occ3F)c2cc(c(c(c2)C)C)C)o1)F\t\n", "E_homo_TB": -5.062460678745331, "DeltaU": 0.5477924120565372, "E_lumo_TB": -2.9835107864836736, "Name": "A4---NCH3-D10-CH3_CH3_CH3_CH3_CH3_CH3_F_F-O_O-p1", "InChI": "InChI=1S/C34H28F2N4O2/c1-15-10-21(11-16(2)19(15)5)25-27-23(35)14-41-32(27)26(22-12-17(3)20(6)18(4)13-22)28-29(36)34(42-33(25)28)31-30-24(8-9-37-31)38-40(7)39-30/h8-14H,1-7H3\n", "D_homo": -0.2228068287675189, "E_homo": -5.508074336280369, "KS_gap": 3.1745347163747315, "E_gap": 2.078949892261657, "Energy": -51216.9883072714, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1oc2c(c1F)c(c1cc(C)c(c(c1)C)C)c1c(c2c2cc(C)c(c(c2)C)C)c(F)co1\t\n", "E_lumo": -2.333539619905637, "Unit": "Monomer", "fold": 3, "D_lumo": 0.3249855832890183, "dip": 3.140065499193437}

data:
  {"Val10": [-2.333539619905637, -1.3771954580792507, -0.4751107999854521, -0.2200584787790579, -0.1366555806143723, -0.05662689431670823, 0.059674569551437365, 0.15178511124392047, 0.5699969030524207, 0.7747897942718085], "Occ10": [-7.823763286954021, -7.51309089271382, -7.348897389442788, -6.980536856830929, -6.843772430672459, -6.546841786374564, -6.466132815426291, -6.410050148830069, -6.134072271770937, -5.508074336280369], "dipole": [1.8621845352653998, 2.2996683317378, 1.0506215588144]}


unique_id: eb77cb3ed0b7e89a8613e81cf29b44fb
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04614470210238475, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3C)c2cc(c(c(c2)C)C)C)s1)C\t\n", "E_homo_TB": -4.9889899364795385, "DeltaU": 0.2115141035674073, "E_lumo_TB": -2.3706831618288993, "Name": "A4---NCH3-D10-CH3_CH3_CH3_CH3_CH3_CH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C36H34N4S2/c1-17-12-25(13-18(2)22(17)6)30-28-21(5)16-41-35(28)31(26-14-19(3)23(7)20(4)15-26)29-24(8)34(42-36(29)30)33-32-27(10-11-37-33)38-40(9)39-32/h10-16H,1-9H3\n", "D_homo": -0.08715806943604854, "E_homo": -5.1633060753516355, "KS_gap": 3.041334981785454, "E_gap": 2.618306774650639, "Energy": -65531.98561799721, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1sc2c(c1C)c(c1cc(C)c(c(c1)C)C)c1c(c2c2cc(C)c(c(c2)C)C)c(C)cs1\t\n", "E_lumo": -2.1219710935661817, "Unit": "Monomer", "fold": 1, "D_lumo": 0.12435603413135876, "dip": 2.7462953682895845}

data:
  {"Val10": [-2.1219710935661817, -0.9741404082863229, -0.3638706539178388, -0.2727397221222329, -0.19997647589307485, -0.15600287607769742, -0.07918513333090868, 0.06334810666472694, 0.15151299738367682, 0.6538623947795205], "Occ10": [-7.650834928769167, -7.211942483582148, -6.923311312021685, -6.58763165402509, -6.523984222114096, -6.439247966034215, -6.387274218727674, -6.352879026792874, -5.918313191983729, -5.1633060753516355], "dipole": [2.1656425735069997, 1.6172428276103998, 0.4864731547017999]}


unique_id: 2159b24152056a921064fd819038b03c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.044449514441683935, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3F)c2cc(c(c(c2)C)C)C)s1)F\t\n", "E_homo_TB": -5.0801480796611695, "DeltaU": 0.4881994766631723, "E_lumo_TB": -2.9105570605523443, "Name": "A4---NCH3-D10-CH3_CH3_CH3_CH3_CH3_CH3_F_F-S_S-p1", "InChI": "InChI=1S/C34H28F2N4S2/c1-15-10-21(11-16(2)19(15)5)25-27-23(35)14-41-32(27)26(22-12-17(3)20(6)18(4)13-22)28-29(36)34(42-33(25)28)31-30-24(8-9-37-31)38-40(7)39-30/h8-14H,1-7H3\n", "D_homo": -0.18950009227369335, "E_homo": -5.459148264208556, "KS_gap": 3.14598997243517, "E_gap": 2.1695910191088252, "Energy": -68794.28840961192, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1sc2c(c1F)c(c1cc(C)c(c(c1)C)C)c1c(c2c2cc(C)c(c(c2)C)C)c(F)cs1\t\n", "E_lumo": -2.3131582917733864, "Unit": "Monomer", "fold": 0, "D_lumo": 0.29869938438947896, "dip": 3.080594558608265}

data:
  {"Val10": [-2.3131582917733864, -1.26541108429115, -0.6318755948718318, -0.38049681077872716, -0.2497188895456182, -0.15088713550511634, -0.09224659862260495, -0.0020680653378519105, 0.08337568677866124, 0.549642786306194], "Occ10": [-7.782102654950714, -7.375591759132693, -7.182336495587637, -6.7631723052682835, -6.577209693177758, -6.502759341015088, -6.49198363214944, -6.438812583857826, -6.192359060635131, -5.459148264208556], "dipole": [1.8266186460112, 2.3640418618067995, 0.7515538784386]}


unique_id: c0fcb38eec6c9c4f966712f50c780fac
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.1572144327153, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(cc3c(c2)scc3SC)s1)SC\t\n", "E_opt": 2.276308632819564, "E_homo_TB": -5.810447257783137, "DeltaU": 0.12103624503638599, "KS_gap": 2.654198592816781, "Name": "A4---S-D8-H_H_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C17H11N3S5/c1-21-13-7-23-11-6-9-12(5-8(11)13)24-17(16(9)22-2)15-14-10(3-4-18-15)19-25-20-14/h3-7H,1-2H3\n", "D_homo": -0.02440861326385768, "E_homo": -5.859264484310852, "E_lumo_TB": -3.398321155039128, "E_gap": 2.412126102744009, "Energy": -76463.23443146188, "CAN_SMILES": "CSc1c2cc3scc(c3cc2sc1c1nccc2c1nsn2)SC\t\n", "E_lumo": -3.2050658914940713, "V_oc": 2.010447257783137, "Unit": "Monomer", "fold": 2, "D_lumo": 0.09662763177252831, "dip": 0.6147926313410332}

data:
  {"Val10": [-3.2050658914940713, -1.729338004620587, -0.8688323443720217, -0.6669782828432655, -0.6020519157891252, -0.41344979925423586, -0.18947288088766912, 0.012381180641087095, 0.16563570673032343, 0.34580229359765896], "Occ10": [-8.569273629863611, -8.354793485219547, -8.221675384788343, -7.746619007574941, -7.4620151211460835, -7.182581398061855, -6.56482851253667, -6.529181596844749, -6.4270572650953, -5.859264484310852], "dipole": [-0.37249592639519996, 0.47923121199859997, 0.09774563835059999]}


unique_id: a57555d7805c120cb14cc291622e1358
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04612704159631841, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3OC)c2cc(c(c(c2)C)C)C)s1)OC\t\n", "E_opt": 2.3117106460558716, "E_homo_TB": -4.895790939346081, "DeltaU": 0.35592492919872365, "KS_gap": 3.007511228957165, "Name": "A4---NCH3-D10-CH3_CH3_CH3_CH3_CH3_CH3_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C36H34N4O2S2/c1-17-12-23(13-18(2)21(17)5)27-29-26(41-8)16-43-34(29)28(24-14-19(3)22(6)20(4)15-24)30-33(42-9)36(44-35(27)30)32-31-25(10-11-37-32)38-40(7)39-31/h10-16H,1-9H3\n", "D_homo": -0.10658699905744662, "E_homo": -5.108964937460974, "E_lumo_TB": -2.6001295687863633, "E_gap": 2.2956613705597175, "Energy": -69626.10692601673, "CAN_SMILES": "COc1csc2c1c(c1cc(C)c(c(c1)C)C)c1sc(c(c1c2c1cc(C)c(c(c1)C)C)OC)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.101453708503809, "V_oc": 1.0957909393460807, "Unit": "Monomer", "fold": 1, "D_lumo": 0.24933793014127703, "dip": 2.13961367908272}

data:
  {"Val10": [-2.101453708503809, -1.0104403972428289, -0.3849594780867234, -0.17638420420994846, -0.06397396854328738, -0.03178289887646094, 0.0412796725989651, 0.14988031422221476, 0.2546169390300043, 0.6554406551689338], "Occ10": [-7.431592791570841, -7.2033436855984485, -6.886575940888789, -6.467330116411363, -6.382485014787386, -6.314429338340443, -6.236006123818217, -6.142970395000906, -5.975348257090803, -5.108964937460974], "dipole": [-0.28412399311799996, 1.8483955632153999, -1.0395451380955998]}


unique_id: 4bdc143a319e4968e29f9c1f120ccf7d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05227745883939655, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3SC)C)c2cc(c(c(c2)C)C)C)n1C)SC\t\n", "E_opt": 2.2699003514135256, "Energy": -70684.78931741354, "CAN_SMILES": "CSc1cn(c2c1c(c1cc(C)c(c(c1)C)C)c1c(c2c2cc(C)c(c(c2)C)C)c(c(n1C)c1nccc2c1nn(n2)C)SC)C\t\n", "Name": "A4---NCH3-D10-CH3_CH3_CH3_CH3_CH3_CH3_SCH3_SCH3-NCH3_NCH3-p1", "E_lumo": -1.9875196352197833, "InChI": "InChI=1S/C38H40N6S2/c1-19-14-25(15-20(2)23(19)5)29-31-28(45-10)18-42(7)35(31)30(26-16-21(3)24(6)22(4)17-26)32-36(29)43(8)37(38(32)46-11)34-33-27(12-13-39-34)40-44(9)41-33/h12-18H,1-11H3\n", "E_homo": -4.446803069944022, "fold": 4, "KS_gap": 2.459283434724239, "Unit": "Monomer", "dip": 3.1416618899841606}

data:
  {"Val10": [-1.9875196352197833, -0.6218618048148645, -0.17208480521809844, -0.1584246894338661, -0.11885933415443613, 0.007238228682481687, 0.061606577959167436, 0.21409918523972146, 0.6266782201411776, 0.8340017702608317], "Occ10": [-6.91879422194164, -6.784859779929704, -6.5174807008542714, -6.386349031602847, -6.333531731329549, -6.236550351538704, -5.620212458086786, -5.496237383359769, -5.420181559421662, -4.446803069944022], "dipole": [3.1105447825941996, 0.39866548903659993, -0.18872311545239998]}


unique_id: 804405301db589a2862ab6831c6c1d62
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05684474451730017, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(c(c3c(c2c2cc(c(c(c2)F)F)F)n(cc3)C)c2cc(c(c(c2)F)F)F)n1C\t\n", "E_homo_TB": -5.171714393633165, "DeltaU": 0.37761240386014405, "E_lumo_TB": -3.020572694248861, "Name": "A4---NCH3-D10-F_F_F_F_F_F_H_H-NCH3_NCH3-p1", "InChI": "InChI=1S/C30H18F6N6/c1-40-7-5-15-23(13-8-17(31)25(35)18(32)9-13)30-16(24(29(15)40)14-10-19(33)26(36)20(34)11-14)12-22(41(30)2)28-27-21(4-6-37-28)38-42(3)39-27/h4-12H,1-3H3\n", "D_homo": -0.051239039883883564, "E_homo": -5.274192473400932, "KS_gap": 2.906366507104592, "E_gap": 2.1511416993843038, "Energy": -56660.35600571863, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2)c1cc2c(n1C)c(c1cc(F)c(c(c1)F)F)c1c(c2c2cc(F)c(c(c2)F)F)n(C)cc1\t\n", "E_lumo": -2.36782596629634, "Unit": "Monomer", "fold": 1, "D_lumo": 0.3263733639762605, "dip": 3.6521667825906787}

data:
  {"Val10": [-2.36782596629634, -1.366338115055528, -0.9833650681485835, -0.9196632134655397, -0.8270356554385936, -0.7078225732658407, -0.2632973711717775, 0.03126588254199796, 0.13352627122157007, 0.29638641657740805], "Occ10": [-7.925044065736716, -7.590942668129535, -7.463974340939837, -7.439239191043687, -7.401197673381621, -7.314964791070403, -7.165655915954699, -6.767607761190256, -5.956164229943624, -5.274192473400932], "dipole": [2.4108582813808, 2.7398362119861996, -0.13921956200719998]}


unique_id: 16729b2c7ae58e1a8e0116d01b84e0d6
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10064002088314739, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2OC)n(cc3F)C)OC)n1C)F\t\n", "E_homo_TB": -4.918077064500039, "DeltaU": 0.1978267763971493, "E_lumo_TB": -3.3373132275724964, "Name": "A4---S-D8-OCH3_OCH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C19H15F2N5O2S/c1-25-7-8(20)10-15(25)19(28-4)11-12(21)17(26(2)16(11)18(10)27-3)14-13-9(5-6-22-14)23-29-24-13/h5-7H,1-4H3\n", "D_homo": -0.03616393202638335, "E_homo": -4.990404928552806, "KS_gap": 1.9764173897218416, "E_gap": 1.580763836927543, "Energy": -47769.958705941324, "CAN_SMILES": "COc1c2c(F)c(n(c2c(c2c1n(C)cc2F)OC)C)c1nccc2c1nsn2\t\n", "E_lumo": -3.0139875388309645, "Unit": "Monomer", "fold": 0, "D_lumo": 0.16166284437076595, "dip": 1.6580808139146805}

data:
  {"Val10": [-3.0139875388309645, -1.3334667607380923, -0.4727978321733809, -0.2612293058339255, -0.18348637596230832, 0.4382665833084588, 0.7842321452222639, 0.9966442245284747, 1.2215735414058944, 1.2430161135930957], "Occ10": [-8.403937248379554, -8.112476092672559, -8.011603484680228, -7.731843224963709, -7.542778514866405, -7.4763827329669486, -7.28865138078484, -6.581264189695388, -6.059349805748025, -4.990404928552806], "dipole": [1.1999003347911998, 1.1391485385976, 0.10868200886479999]}


unique_id: fddd91f0867267c613de2052032f4d1b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06771977086067102, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3OC)c2cc(c(c(c2)F)F)F)o1)OC\t\n", "E_opt": 2.361485713343427, "E_homo_TB": -5.539340218822367, "DeltaU": 0.5526904615409234, "KS_gap": 3.294400871812069, "Name": "A4---NCH3-D10-F_F_F_F_F_F_OCH3_OCH3-O_O-p1", "InChI": "InChI=1S/C30H16F6N4O4/c1-40-38-17-4-5-37-26(25(17)39-40)30-29(42-3)22-20(12-8-15(33)24(36)16(34)9-12)27-21(18(41-2)10-43-27)19(28(22)44-30)11-6-13(31)23(35)14(32)7-11/h4-10H,1-3H3\n", "D_homo": -0.15545864835721002, "E_homo": -5.850257515536787, "E_lumo_TB": -3.350320270092144, "E_gap": 2.1890199487302224, "Energy": -61835.91071505003, "CAN_SMILES": "COc1coc2c1c(c1cc(F)c(c(c1)F)F)c1oc(c(c1c2c1cc(F)c(c(c1)F)F)OC)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.5558566437247174, "V_oc": 1.7393402188223666, "Unit": "Monomer", "fold": 1, "D_lumo": 0.39723181318371337, "dip": 3.27784562017603}

data:
  {"Val10": [-2.5558566437247174, -1.807353048352448, -0.8633628557811239, -0.8239063460457914, -0.7630344755092818, -0.5805004980578264, -0.34392470796197755, -0.10511758421213066, 0.1708602928470019, 0.27918882061000794], "Occ10": [-7.988800343191808, -7.5544249880848335, -7.505907086803387, -7.452355079107432, -7.410068585225565, -7.28516832337372, -7.236487153776127, -6.910984554152646, -6.517290221152101, -5.850257515536787], "dipole": [2.8218080288353997, 1.6646390194469998, 0.10319056663179998]}


unique_id: 5c30ac1bde8a4707dc1be064a214091c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0575595688252822, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3OC)c2cc(c(c(c2)F)F)F)s1)OC\t\n", "E_homo_TB": -5.60091958539551, "DeltaU": 0.4314365254163426, "E_lumo_TB": -3.3351635280765715, "Name": "A4---NCH3-D10-F_F_F_F_F_F_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C30H16F6N4O2S2/c1-40-38-17-4-5-37-26(25(17)39-40)30-27(42-3)22-20(12-8-15(33)24(36)16(34)9-12)28-21(18(41-2)10-43-28)19(29(22)44-30)11-6-13(31)23(35)14(32)7-11/h4-10H,1-3H3\n", "D_homo": -0.042177648337768936, "E_homo": -5.685274882071048, "KS_gap": 3.1286291081516238, "E_gap": 2.2657560573189386, "Energy": -79413.03778018683, "CAN_SMILES": "COc1csc2c1c(c1cc(F)c(c(c1)F)F)c1sc(c(c1c2c1cc(F)c(c(c1)F)F)OC)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.556645773919424, "Unit": "Monomer", "fold": 0, "D_lumo": 0.38925887707857365, "dip": 2.1125305306302833}

data:
  {"Val10": [-2.556645773919424, -1.5389399366080896, -1.0324271971505177, -0.9166971723888838, -0.8227362564467436, -0.7530206854523147, -0.560091958539551, -0.4609880906388055, -0.20729633873362965, 0.1271043841198194], "Occ10": [-7.940962726560971, -7.609800158644421, -7.458695332051111, -7.42236813170858, -7.305495228733922, -7.244351244337169, -7.240596073065807, -6.684912359062203, -6.457207480810299, -5.685274882071048], "dipole": [0.0029552880742, 2.1024743393911995, 0.2058595669844]}


unique_id: f3da50d647c0be1cfdf02f351232098f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06148733918510562, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3SC)c2cc(c(c(c2)F)F)F)s1)SC\t\n", "E_homo_TB": -5.799671548917488, "DeltaU": 0.30509406010520523, "E_lumo_TB": -3.0992408112453074, "Name": "A4---NCH3-D10-F_F_F_F_F_F_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C30H16F6N4S4/c1-40-38-17-4-5-37-26(25(17)39-40)30-29(42-3)22-20(12-8-15(33)24(36)16(34)9-12)27-21(18(41-2)10-43-27)19(28(22)44-30)11-6-13(31)23(35)14(32)7-11/h4-10H,1-3H3\n", "D_homo": 0.03213664689477813, "E_homo": -5.735398255127932, "KS_gap": 3.3106188578825915, "E_gap": 2.700430737672181, "Energy": -96990.05402151175, "CAN_SMILES": "CSc1csc2c1c(c1cc(F)c(c(c1)F)F)c1sc(c(c1c2c1cc(F)c(c(c1)F)F)SC)c1nccc2c1nn(n2)C\t\n", "E_lumo": -2.4247793972453406, "Unit": "Monomer", "fold": 3, "D_lumo": 0.33723070699998337, "dip": 4.102391237037092}

data:
  {"Val10": [-2.4247793972453406, -1.7656652049631174, -1.1084558097025996, -1.0348490105066863, -0.9203434981161488, -0.8853768670748371, -0.7000945396349204, -0.5737792857098077, -0.38327237215321264, -0.16035669784159615], "Occ10": [-7.635814243683717, -7.554724313331103, -7.449116924170533, -7.390258696199827, -7.359183293359999, -7.242772983947756, -6.738954171706597, -6.627795659797057, -6.354593344112409, -5.735398255127932], "dipole": [4.0123771057113995, 0.3165513344114, 0.7938759827354]}


unique_id: bb36ffb66ba6c0925328e2c0934bcf83
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.061449229467397226, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2ccccc2)n(cc3OC)C)c2ccccc2)n1C)OC\t\n", "E_homo_TB": -4.419537261147606, "DeltaU": 0.19559544274315144, "E_lumo_TB": -2.2827359621981436, "Name": "A4---NCH3-D10-H_H_H_H_H_H_OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C32H28N6O2/c1-36-18-22(39-4)25-23(19-12-8-6-9-13-19)30-26(24(29(25)36)20-14-10-7-11-15-20)32(40-5)31(37(30)2)28-27-21(16-17-33-28)34-38(3)35-27/h6-18H,1-5H3\n", "D_homo": -0.04296677853247566, "E_homo": -4.505470818212557, "KS_gap": 2.527992184435765, "E_gap": 2.1368012989494622, "Energy": -46686.30364190203, "CAN_SMILES": "COc1c(c2nccc3c2nn(n3)C)n(c2c1c(c1ccccc1)c1n(C)cc(c1c2c1ccccc1)OC)C\t\n", "E_lumo": -1.977478633776792, "Unit": "Monomer", "fold": 3, "D_lumo": 0.15262866421067578, "dip": 3.0470093070046884}

data:
  {"Val10": [-1.977478633776792, -0.8337296564005879, -0.3557072381105286, -0.28596445573007534, -0.19341853186120236, -0.14269650831178182, 0.006748423734043076, 0.3453941228072934, 0.9312552639119203, 1.01318874723129], "Occ10": [-7.327128280623294, -7.126879690869975, -6.899011544301924, -6.814003174361802, -6.786383617547068, -6.680449691754207, -6.5666788867863275, -5.745058297166583, -5.5004279368075215, -4.505470818212557], "dipole": [2.5457619586799995, 1.323956094337, -1.024940011405]}


unique_id: e3c2e0366d8e3fc1f933ad9f5eb9d4ef
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.061199758195682345, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2ccccc2)n(cc3SC)C)c2ccccc2)n1C)SC\t\n", "E_homo_TB": -4.52125342210669, "DeltaU": 0.1365739464562994, "E_lumo_TB": -2.28289923051429, "Name": "A4---NCH3-D10-H_H_H_H_H_H_SCH3_SCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C32H28N6S2/c1-36-18-22(39-4)25-23(19-12-8-6-9-13-19)30-26(24(29(25)36)20-14-10-7-11-15-20)32(40-5)31(37(30)2)28-27-21(16-17-33-28)34-38(3)35-27/h6-18H,1-5H3\n", "D_homo": -0.02258545040022497, "E_homo": -4.56642432290714, "KS_gap": 2.5115020845049987, "E_gap": 2.2383541915924, "Energy": -64263.63156516362, "CAN_SMILES": "CSc1c(c2nccc3c2nn(n3)C)n(c2c1c(c1ccccc1)c1n(C)cc(c1c2c1ccccc1)SC)C\t\n", "E_lumo": -2.054922238402141, "Unit": "Monomer", "fold": 3, "D_lumo": 0.11398849605607442, "dip": 3.2506810137252327}

data:
  {"Val10": [-2.054922238402141, -0.7557418240547514, -0.3759797206986822, -0.36580266232556885, -0.33736676393010506, -0.2801956418929095, -0.15790767309940312, 0.13725423110690838, 0.7074960366335483, 0.8089672951184137], "Occ10": [-7.056728737699157, -7.001244721595472, -6.911773684347352, -6.860262530603226, -6.83487430744249, -6.747525758304272, -5.7482964521034825, -5.6256547352916595, -5.546143065328458, -4.56642432290714], "dipole": [3.1920852651472, 0.6140843085523999, -0.020473764029999997]}


unique_id: e6d23da6850b8c96d44545ae5d258c03
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03654574130962923, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3C)C)c2cc(c(c(c2)OC)OC)OC)n1C)C\t\n", "E_opt": 2.108550437980739, "E_homo_TB": -4.446449321925705, "DeltaU": 0.1406284429739295, "KS_gap": 2.5805645822348424, "Name": "A4---NCH3-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_CH3_CH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C38H40N6O6/c1-19-18-42(3)35-28(19)30(21-14-24(45-6)37(49-10)25(15-21)46-7)36-29(31(35)22-16-26(47-8)38(50-11)27(17-22)48-9)20(2)34(43(36)4)33-32-23(12-13-39-33)40-44(5)41-32/h12-18H,1-11H3\n", "D_homo": -0.04525253495852244, "E_homo": -4.53695439184275, "E_lumo_TB": -2.1471416256387217, "E_gap": 2.2993076962869834, "Energy": -61296.12494040023, "CAN_SMILES": "COc1c(OC)cc(cc1OC)c1c2c(n(c(c2C)c2nccc3c2nn(n3)C)C)c(c2c1n(C)cc2C)c1cc(OC)c(c(c1)OC)OC\t\n", "E_lumo": -1.9563898096079073, "V_oc": 0.646449321925705, "Unit": "Monomer", "fold": 2, "D_lumo": 0.0953759080154073, "dip": 5.457906482955047}

data:
  {"Val10": [-1.9563898096079073, -0.6081200548725592, -0.34699959458273105, -0.20805825754231194, -0.12745813213813617, -0.025823605337124512, 0.3294482505970142, 0.3452308544911472, 0.6069771766595358, 0.8158517757825787], "Occ10": [-7.223752225116723, -7.136947903698992, -6.80159478233469, -6.49865042172541, -6.264333176669583, -6.039975298898675, -5.9083538246988105, -5.858965159064584, -5.368670405677535, -4.53695439184275], "dipole": [2.4327353433774, 4.4102325402978, -2.1024725601689997]}


unique_id: 5e3cff39cf3cdf5af81e614c788c6ab1
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03431444167630215, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3)C)c2cc(c(c(c2)OC)OC)OC)n1C\t\n", "E_homo_TB": -4.498586337548392, "DeltaU": 0.3293394050529166, "E_lumo_TB": -2.3994728082426793, "Name": "A4---NCH3-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_H_H-NCH3_NCH3-p1", "InChI": "InChI=1S/C36H36N6O6/c1-40-13-11-21-29(19-14-25(43-4)35(47-8)26(15-19)44-5)34-22(18-24(41(34)2)32-31-23(10-12-37-32)38-42(3)39-31)30(33(21)40)20-16-27(45-6)36(48-9)28(17-20)46-7/h10-18H,1-9H3\n", "D_homo": -0.1065325762853977, "E_homo": -4.711651490119188, "KS_gap": 2.7577923394115462, "E_gap": 2.099113529305713, "Energy": -59156.056593464185, "CAN_SMILES": "COc1c(OC)cc(cc1OC)c1c2cc(n(c2c(c2c1n(C)cc2)c1cc(OC)c(c(c1)OC)OC)C)c1nccc2c1nn(n2)C\t\n", "E_lumo": -1.9538591507076413, "Unit": "Monomer", "fold": 3, "D_lumo": 0.22280682876751912, "dip": 4.017078106617875}

data:
  {"Val10": [-1.9538591507076413, -0.7348706909740618, -0.2672430221453107, -0.11276398368497786, 0.004136130675703821, 0.11600213862187757, 0.1641662918850076, 0.4761992554264268, 0.7195234692563186, 0.887308875482567], "Occ10": [-7.495294646253884, -7.0305241729576915, -6.850031049458064, -6.419111540376184, -6.272197267230625, -6.1469160459744385, -6.049118324602863, -5.946286496816779, -5.432345048974555, -4.711651490119188], "dipole": [1.1690870022078, 1.4622306351813998, -3.5541572370218]}


unique_id: ce539d7483ca4fa34920f66fd98ca14a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.3318205386045932, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2F)occ3F)F)o1)F\t\n", "E_homo_TB": -5.929687551341916, "DeltaU": 0.478784337098741, "E_lumo_TB": -3.9439638675997397, "Name": "A4---S-D8-F_F_F_F-O_O-p1", "InChI": "InChI=1S/C15H3F4N3O2S/c16-4-3-23-13-6(4)8(17)14-7(9(13)18)10(19)15(24-14)12-11-5(1-2-20-12)21-25-22-11/h1-3H\n", "D_homo": -0.20084724024585388, "E_homo": -6.331382031833623, "KS_gap": 2.943292357939658, "E_gap": 1.985723683742176, "Energy": -45878.91828071014, "CAN_SMILES": "Fc1c(oc2c1c(F)c1occ(c1c2F)F)c1nccc2c1nsn2\t\n", "E_lumo": -3.3880896738939654, "Unit": "Monomer", "fold": 0, "D_lumo": 0.27793709685288714, "dip": 0.7964515271584467}

data:
  {"Val10": [-3.3880896738939654, -2.0053158816797194, -0.8545191553232045, -0.7081218985121088, -0.49282541228731513, -0.4504844956333997, 0.4240894511897635, 0.5919020688020363, 0.7272787142732633, 0.9045608942220159], "Occ10": [-9.86864452391317, -9.633402091732515, -8.956137904972039, -8.924137315007384, -8.357405778277887, -8.159878327127005, -7.889941377765282, -7.6375829837752995, -7.111505257766209, -6.331382031833623], "dipole": [-0.5141067630392, 0.606264881158, -0.0497208727282]}


unique_id: 8a51442c960cfc86144d663b8a95d7b7
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03880616644050259, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3OC)C)c2cc(c(c(c2)OC)OC)OC)n1C)OC\t\n", "E_homo_TB": -4.320215702158666, "DeltaU": 0.189826628905986, "E_lumo_TB": -2.2126666431853983, "Name": "A4---NCH3-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C38H40N6O8/c1-42-18-26(49-8)29-27(19-14-22(45-4)36(50-9)23(15-19)46-5)34-30(28(33(29)42)20-16-24(47-6)37(51-10)25(17-20)48-7)38(52-11)35(43(34)2)32-31-21(12-13-39-32)40-44(3)41-31/h12-18H,1-11H3\n", "D_homo": -0.059892260639632156, "E_homo": -4.44000022343793, "KS_gap": 2.4872023167852393, "E_gap": 2.1075490589732673, "Energy": -65390.05421766856, "CAN_SMILES": "COc1c(OC)cc(cc1OC)c1c2c(n(c(c2OC)c2nccc3c2nn(n3)C)C)c(c2c1n(C)cc2OC)c1cc(OC)c(c(c1)OC)OC\t\n", "E_lumo": -1.9527979066526906, "Unit": "Monomer", "fold": 0, "D_lumo": 0.12993436826635385, "dip": 3.4088106418469653}

data:
  {"Val10": [-1.9527979066526906, -0.7554969215805322, -0.09175679367416635, 0.0009251871248284863, 0.05314383690558923, 0.14634283403904702, 0.2949986358901653, 0.4048782126565602, 0.7177547291647348, 0.8088040268022676], "Occ10": [-7.143260945256646, -7.048946281296188, -6.780614803709902, -6.036056859311166, -5.968953581375077, -5.929551494411792, -5.828787731963561, -5.68951985829085, -5.435256667279162, -4.44000022343793], "dipole": [3.0990454153409996, 1.1831263362387998, -0.7849328494343999]}


unique_id: e2e708a37dbc603d5331551464a1b47d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04148915412174928, "SMILES": "c1(nccc2c1nn(n2)C)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": 2.276477343402803, "E_homo_TB": -4.505470818212556, "DeltaU": 0.08677711003170785, "KS_gap": 2.490222780633944, "Name": "A4---NCH3-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_SCH3_SCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C38H40N6O6S2/c1-42-18-26(51-10)29-27(19-14-22(45-4)36(49-8)23(15-19)46-5)34-30(28(33(29)42)20-16-24(47-6)37(50-9)25(17-20)48-7)38(52-11)35(43(34)2)32-31-21(12-13-39-32)40-44(3)41-31/h12-18H,1-11H3\n", "D_homo": -0.024027653859516995, "E_homo": -4.55352612593159, "E_lumo_TB": -2.188802257642028, "E_gap": 2.316668560570528, "Energy": -82967.49966690638, "CAN_SMILES": "COc1c(OC)cc(cc1OC)c1c2c(n(c(c2SC)c2nccc3c2nn(n3)C)C)c(c2c1n(C)cc2SC)c1cc(OC)c(c(c1)OC)OC\t\n", "E_lumo": -2.0633033452976464, "V_oc": 0.7054708182125562, "Unit": "Monomer", "fold": 4, "D_lumo": 0.06274945617219085, "dip": 3.2752321629345342}

data:
  {"Val10": [-2.0633033452976464, -0.7304624464381143, -0.21273861593850313, -0.14177132118695335, -0.10182500650318223, 0.10789314558661611, 0.1356487593314707, 0.3402783822347124, 0.5973715573929341, 0.7854566575933605], "Occ10": [-7.01493204876573, -6.863881644944467, -6.252523435135008, -6.021308288085959, -5.980736111523628, -5.862584273405825, -5.691343021154482, -5.564755653369125, -5.531666607963495, -4.55352612593159], "dipole": [1.7040876798908, 2.7966294929593998, 0.045764390904599994]}


unique_id: 9c0c4497b7a7d400a50d73a13ff32441
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.2124017080276648, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2F)scc3OC)F)s1)OC\t\n", "E_opt": 2.0493275774351787, "E_homo_TB": -5.544836918799289, "DeltaU": 0.30860432890234835, "KS_gap": 2.557788652132447, "Name": "A4---S-D8-F_F_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C17H9F2N3O2S3/c1-23-7-5-25-15-8(7)10(18)16-9(11(15)19)14(24-2)17(26-16)13-12-6(3-4-20-13)21-27-22-12/h3-5H,1-2H3\n", "D_homo": -0.11948519603299612, "E_homo": -5.783807310865281, "E_lumo_TB": -3.604256924471539, "E_gap": 1.9405799943277504, "Energy": -64288.44135044936, "CAN_SMILES": "COc1c2c(F)c3scc(c3c(c2sc1c1nccc2c1nsn2)F)OC\t\n", "E_lumo": -3.2260186587328343, "V_oc": 1.7448369187992891, "Unit": "Monomer", "fold": 0, "D_lumo": 0.18911913286935222, "dip": 0.5912150907772316}

data:
  {"Val10": [-3.2260186587328343, -1.8361971175382772, -0.7581908487969444, -0.6877405703798577, -0.5859971980347486, -0.4057217656233156, -0.00740149699862789, 0.18612588040667194, 0.49443088406275276, 1.0067668601295394], "Occ10": [-8.692214671921702, -8.338738767465172, -8.199552527950532, -8.09908809074857, -7.900363338612615, -7.729203720519345, -7.596357733948384, -6.959992260382531, -6.658762217092787, -5.783807310865281], "dipole": [-0.006086210797, 0.4993084636526, 0.31652693364979995]}


unique_id: 65b41c87c77319e48735996fe0280ecf
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04287962367027046, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)scc3F)c2cc(c(c(c2)SC)SC)SC)s1)F\t\n", "E_opt": 2.3051635865704156, "E_homo_TB": -5.429678333144166, "DeltaU": 0.544363777417467, "KS_gap": 3.19222211729057, "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_F_F-S_S-p1", "InChI": "InChI=1S/C34H28F2N4S8/c1-40-38-18-8-9-37-29(28(18)39-40)34-27(36)26-24(16-12-21(43-4)31(46-7)22(13-16)44-5)32-25(17(35)14-47-32)23(33(26)48-34)15-10-19(41-2)30(45-6)20(11-15)42-3/h8-14H,1-7H3\n", "D_homo": -0.18041148934155515, "E_homo": -5.790501311827276, "E_lumo_TB": -3.3261837706885298, "E_gap": 2.103494562455636, "Energy": -133807.95837667488, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(F)csc2c(c2c1sc(c2F)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC\t\n", "E_lumo": -2.598279194536706, "V_oc": 1.6296783331441655, "Unit": "Monomer", "fold": 3, "D_lumo": 0.36395228807591185, "dip": 7.88098516773864}

data:
  {"Val10": [-2.598279194536706, -1.6299892342456224, -1.422121456405481, -1.1820626088985131, -1.1156396156130326, -0.7679325249936679, -0.67990369120484, -0.44387212882947846, -0.25907960633800053, 0.018177205864277318], "Occ10": [-7.2289768112334025, -7.007557763153126, -6.683198041742668, -6.5250726775550705, -6.479575240122328, -6.376580144020098, -6.027158736081198, -6.0017433015344395, -5.888816049533315, -5.790501311827276], "dipole": [3.1645159629835997, 3.753059536855, 6.165250201489]}


unique_id: becc1390b066c469a7bb5c1cb9874a09
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04306453484057513, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)scc3OC)c2cc(c(c(c2)SC)SC)SC)s1)OC\t\n", "E_homo_TB": -5.5712319632429255, "DeltaU": 0.2566033702097825, "E_lumo_TB": -3.700449174067677, "Name": "A4---O-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C35H31N3O3S8/c1-39-19-15-48-33-25(17-13-22(44-5)32(47-8)23(14-17)45-6)27-30(40-2)35(29-28-18(9-10-36-29)37-41-38-28)49-34(27)24(26(19)33)16-11-20(42-3)31(46-7)21(12-16)43-4/h9-15H,1-8H3\n", "D_homo": -0.01651731131679046, "E_homo": -5.604266585876506, "KS_gap": 2.3839895295948135, "E_gap": 1.8707827891752484, "Energy": -134109.26744999306, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2scc(c2c(c2c1c(OC)c(s2)c1nccc2c1non2)c1cc(SC)c(c(c1)SC)SC)OC\t\n", "E_lumo": -3.220277056281693, "Unit": "Monomer", "fold": 4, "D_lumo": 0.24008605889299206, "dip": 4.9357384806118985}

data:
  {"Val10": [-3.220277056281693, -1.8026454785702324, -1.226743704750524, -0.9738682944260794, -0.7686128096442771, -0.6849377976193478, -0.5822420267633859, -0.5324451903387939, -0.35219696931338523, 0.26961041272943065], "Occ10": [-7.148022937810909, -6.702708605522139, -6.56782176499935, -6.526868629032678, -6.263625680632949, -6.073799051726963, -6.015866010881085, -5.921088753358215, -5.8642169565672875, -5.604266585876506], "dipole": [-0.008334130959399999, -1.4817268436998, -4.7080707781334]}


unique_id: 83748b4a91dffd8f6a1fdfa6adf2eaa9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.2037738651184116, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(cc3c(c2)scc3OC)s1)OC\t\n", "E_homo_TB": -5.378003911083893, "DeltaU": 0.23929692869828534, "E_lumo_TB": -3.413559531212773, "Name": "A4---S-D8-H_H_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C17H11N3O2S3/c1-21-11-7-23-12-6-9-13(5-8(11)12)24-17(16(9)22-2)15-14-10(3-4-18-15)19-25-20-14/h3-7H,1-2H3\n", "D_homo": -0.06702164377801623, "E_homo": -5.512047198639926, "KS_gap": 2.443038237267691, "E_gap": 1.9644443798711202, "Energy": -58885.99690170352, "CAN_SMILES": "COc1c2cc3scc(c3cc2sc1c1nccc2c1nsn2)OC\t\n", "E_lumo": -3.069008961372235, "Unit": "Monomer", "fold": 1, "D_lumo": 0.1722752849202691, "dip": 2.4268452776231877}

data:
  {"Val10": [-3.069008961372235, -1.592328675987898, -0.5942422480001318, -0.46267519657231626, -0.3477070906193646, -0.2880325210679273, 0.11336263417751395, 0.5030296820464528, 0.8255118178212291, 0.9905760854450407], "Occ10": [-8.686935663032974, -8.465353346636551, -8.190763250264663, -8.05174027906617, -7.690182592960403, -7.545744555943061, -7.339863209282698, -6.485888281679982, -6.287381220632223, -5.512047198639926], "dipole": [2.2228099994914, 0.35909126634039995, -0.9053989011044]}


unique_id: 5300e4adc5e788f082a25c2e818c53d3
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04321371802996717, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)n(cc3OC)C)c2cc(c(c(c2)SC)SC)SC)n1C)OC\t\n", "Energy": -118121.50590145329, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(n(c(c2OC)c2nccc3c2nn(n3)C)C)c(c2c1n(C)cc2OC)c1cc(SC)c(c(c1)SC)SC\t\n", "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_OCH3_OCH3-NCH3_NCH3-p1", "E_lumo": -2.135440729648244, "InChI": "InChI=1S/C38H40N6O2S6/c1-42-18-22(45-4)29-27(19-14-23(47-6)37(51-10)24(15-19)48-7)34-30(28(33(29)42)20-16-25(49-8)38(52-11)26(17-20)50-9)36(46-5)35(43(34)2)32-31-21(12-13-39-32)40-44(3)41-31/h12-18H,1-11H3\n", "E_homo": -4.7127399455601635, "fold": 2, "KS_gap": 2.5772992159119195, "Unit": "Monomer", "dip": 3.54964025136976}

data:
  {"Val10": [-2.135440729648244, -1.2569211318515474, -0.9558271454919237, -0.7933751709264514, -0.598106264815592, -0.4958730875220443, -0.16462888544742182, 0.14884628155328883, 0.3543738801953346, 0.41908255616127993], "Occ10": [-6.914032229387375, -6.49884090142758, -6.395029463744619, -5.9754843140209255, -5.91270764646271, -5.909061320735445, -5.861985622913289, -5.790419677669203, -5.680404043972686, -4.7127399455601635], "dipole": [3.387065905077, 1.0384638793472, -0.2220883610198]}


unique_id: 9f19c9ddc44484e4549096684faa2d22
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04347550558329698, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)occ3SC)c2cc(c(c(c2)SC)SC)SC)o1)SC\t\n", "E_opt": 2.157228886440862, "E_homo_TB": -5.707424950294884, "DeltaU": 0.16993510572217296, "KS_gap": 2.382819439995766, "Name": "A4---O-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3-O_O-p1", "InChI": "InChI=1S/C35H31N3O3S8/c1-42-19-11-16(12-20(43-2)33(19)47-6)24-26-23(46-5)15-39-30(26)25(17-13-21(44-3)34(48-7)22(14-17)45-4)27-31(24)40-32(35(27)49-8)29-28-18(9-10-36-29)37-41-38-28/h9-15H,1-8H3\n", "D_homo": -0.007510342542724757, "E_homo": -5.722445635380334, "E_lumo_TB": -3.664475721743464, "E_gap": 2.04294922855142, "Energy": -134109.29116471598, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2occ(c2c(c2c1c(SC)c(o2)c1nccc2c1non2)c1cc(SC)c(c(c1)SC)SC)SC\t\n", "E_lumo": -3.3396261953845676, "V_oc": 1.9074249502948841, "Unit": "Monomer", "fold": 1, "D_lumo": 0.1624247631794482, "dip": 3.1310755158699983}

data:
  {"Val10": [-3.3396261953845676, -1.8976132157952743, -1.2619824496520797, -1.0518561267719158, -1.032971424871005, -0.7372380815581817, -0.5883918000048929, -0.4624575054841213, -0.013170310835793746, 0.03050396373331568], "Occ10": [-6.760042995875481, -6.694790092189049, -6.577917189214391, -6.472935661932382, -6.262346745489804, -6.205093989294536, -6.056193284969198, -5.962912653677667, -5.829685707702366, -5.722445635380334], "dipole": [-0.9669945569699999, 0.7975231340707999, -2.8692354841477994]}


unique_id: c8fd1d04fef5030e862e60a2afb749bc
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04838552914578996, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)scc3SC)c2cc(c(c(c2)SC)SC)SC)s1)SC\t\n", "E_opt": 2.6109787483874243, "E_homo_TB": -5.510904320426902, "DeltaU": 0.27396423449332996, "KS_gap": 3.1926847108529848, "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C36H34N4S10/c1-40-38-19-10-11-37-30(29(19)39-40)36-35(48-9)28-26(18-14-22(43-4)32(47-8)23(15-18)44-5)33-27(24(45-6)16-49-33)25(34(28)50-36)17-12-20(41-2)31(46-7)21(13-17)42-3/h10-16H,1-9H3\n", "D_homo": 0.03902112755894205, "E_homo": -5.432862065309018, "E_lumo_TB": -2.866148078560577, "E_gap": 2.644756241866325, "Energy": -152217.26903433478, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(SC)csc2c(c2c1sc(c2SC)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC\t\n", "E_lumo": -2.240177354456033, "V_oc": 1.7109043204269019, "Unit": "Monomer", "fold": 0, "D_lumo": 0.312985362052272, "dip": 4.133992022937017}

data:
  {"Val10": [-2.240177354456033, -1.5122183555321607, -1.226362745346183, -1.0095696328900492, -0.9700859117686923, -0.5631668451603045, -0.46063434262048863, -0.31489015907397777, -0.17654747252609468, 0.0852260610283182], "Occ10": [-6.541263452239568, -6.479520817350279, -6.384716348441384, -6.244169539625527, -6.187651490852916, -6.11545968373027, -6.003131082221682, -5.851509239293907, -5.815209250337402, -5.432862065309018], "dipole": [3.4017274585287995, 1.3375953575475998, -1.9310564474051999]}


unique_id: 19905f9a42711826b6c8befbb3d6e1f4
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.045629627545209626, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)scc3SC)c2cc(c(c(c2)SC)SC)SC)s1)SC\t\n", "E_homo_TB": -5.647940860445616, "DeltaU": 0.07782456402969062, "E_lumo_TB": -3.478159361634621, "Name": "A4---O-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C35H31N3OS10/c1-40-19-11-16(12-20(41-2)30(19)45-6)24-26-23(44-5)15-48-32(26)25(17-13-21(42-3)31(46-7)22(14-17)43-4)27-33(24)49-35(34(27)47-8)29-28-18(9-10-36-29)37-39-38-28/h9-15H,1-8H3\n", "D_homo": 0.03425913500467814, "E_homo": -5.57942259043626, "KS_gap": 2.3254306268703764, "E_gap": 2.169781498810995, "Energy": -151686.22909983533, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2scc(c2c(c2c1c(SC)c(s2)c1nccc2c1non2)c1cc(SC)c(c(c1)SC)SC)SC\t\n", "E_lumo": -3.2539919635658836, "Unit": "Monomer", "fold": 3, "D_lumo": 0.11208369903436877, "dip": 4.557456325995565}

data:
  {"Val10": [-3.2539919635658836, -1.8101286097269333, -1.3527324220433443, -1.1144695260139847, -1.0891085142392745, -0.8354167623340987, -0.7245575756708267, -0.6538079720074718, -0.46164116390339033, -0.1685473250349307], "Occ10": [-6.712069322314521, -6.65043553296933, -6.526406035470264, -6.3839816410187264, -6.273612259303892, -6.269965933576628, -6.096248445197067, -5.9360005928995685, -5.922095574641116, -5.57942259043626], "dipole": [-0.8227832599934, 0.16244654530439998, -4.4796257645422]}


unique_id: 94cfd02e2a54211fbbd169275419f71d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04343233403445386, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3C)C)c2cc(c(c(c2)C)C)C)n1C)C\t\n", "E_opt": 1.5356745702883927, "Energy": -48482.54025401873, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2n(C)cc(c2c(c2c1c(C)c(n2C)c1nccc2c1non2)c1cc(C)c(c(c1)C)C)C\t\n", "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_CH3_CH3-NCH3_NCH3-p1", "E_lumo": -2.8553451583089036, "InChI": "InChI=1S/C37H37N5O/c1-18-13-26(14-19(2)23(18)6)31-29-22(5)17-41(9)36(29)32(27-15-20(3)24(7)21(4)16-27)30-25(8)35(42(10)37(30)31)34-33-28(11-12-38-34)39-43-40-33/h11-17H,1-10H3\n", "E_homo": -4.7065901723186565, "fold": 1, "KS_gap": 1.851245014009753, "Unit": "Monomer", "dip": 3.623500036030228}

data:
  {"Val10": [-2.8553451583089036, -0.9658409355488908, -0.3818573800799455, -0.33837358521300664, -0.3020463848704764, -0.24912023905308212, -0.1300976365824998, 0.03730681023940749, 0.5956572400733989, 0.6523657685481803], "Occ10": [-7.528247634729393, -7.513199738257917, -7.192785667820994, -6.64956476861655, -6.577128059019684, -6.475656800534819, -6.399791456298884, -6.118561781737048, -5.581708346862307, -4.7065901723186565], "dipole": [-1.6597441250001999, -0.7863750361147999, -3.1235582679396]}


unique_id: b771197297d096e3f5cb44ae38582f52
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04483286339186929, "SMILES": "c12c(c(cnc1c1c(c(c(c3cc(c(s3)c3c(ccs3)SC)SC)n1C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.212998622097075, "E_homo_TB": -5.065453931208012, "DeltaU": 0.08571586597675696, "KS_gap": 3.042586705542575, "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C30H32N6S4/c1-15-14-34(5)26(16(15)2)19-13-31-25(24-23(19)32-36(7)33-24)28-18(4)17(3)27(35(28)6)21-12-22(38-9)30(40-21)29-20(37-8)10-11-39-29/h10-14H,1-9H3\n", "D_homo": -0.01738807566957057, "E_homo": -5.100230082547153, "E_lumo_TB": -2.1942989576189507, "E_gap": 2.871154973589061, "Energy": -83926.37408490453, "CAN_SMILES": "CSc1cc(sc1c1sccc1SC)c1c(C)c(c(n1C)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1C)C)C\t\n", "E_lumo": -2.057643377004578, "V_oc": 1.2654539312080118, "Unit": "Monomer", "fold": 2, "D_lumo": 0.06832779030718639, "dip": 3.7285290050924798}

data:
  {"Val10": [-2.057643377004578, -1.333820508756409, -0.7006659787414322, -0.15556749390130753, -0.0832396298485394, 0.17826178984562982, 0.23546012326884974, 0.4760904098823293, 0.6565018992238841, 0.6729919991546507], "Occ10": [-7.128022569083, -7.11444408745684, -6.98010147465454, -6.677755764537795, -6.122208107464313, -5.989688657525645, -5.9632391903099595, -5.797086467245173, -5.601436601729973, -5.100230082547153], "dipole": [0.09678968768, 1.5068644574652, 3.4090936926114]}


unique_id: e44418dc0f5eb2fd47e9153bc0befa73
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04562623918892451, "SMILES": "c12c(c(cnc1c1c(c(c(c3cc(c(c4c(cco4)OC)o3)OC)n1C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.051771159902273, "Energy": -48771.97109746484, "CAN_SMILES": "COc1cc(oc1c1occc1OC)c1c(C)c(c(n1C)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1C)C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-OCH3_OCH3-O_O-p1", "E_lumo": -1.9923088391600723, "InChI": "InChI=1S/C30H32N6O4/c1-15-14-34(5)26(16(15)2)19-13-31-25(24-23(19)32-36(7)33-24)28-18(4)17(3)27(35(28)6)21-12-22(38-9)30(40-21)29-20(37-8)10-11-39-29/h10-14H,1-9H3\n", "E_homo": -4.667895581392005, "fold": 1, "KS_gap": 2.675586742231933, "Unit": "Monomer", "dip": 3.8192082348512097}

data:
  {"Val10": [-1.9923088391600723, -0.9149284322972998, -0.1404923860438081, -0.027619556814732753, 0.37486405387168314, 0.641236311664214, 0.9792017260868553, 1.0123996170365834, 1.1018706542847028, 1.1922940900436751], "Occ10": [-7.498668858120906, -7.457117071661697, -7.205602230638471, -7.039721621433928, -6.960073894540605, -6.055513000318589, -5.942368057229269, -5.894775343072651, -5.344615540431994, -4.667895581392005], "dipole": [-0.674510761258, 0.961439571087, 3.634146491991]}


unique_id: 5c45d944ef927c6f7aaabe5be61ad46c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04333115611232656, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2cc(c(c(c2)C)C)C)occ3)c2cc(c(c(c2)C)C)C)o1\t\n", "E_homo_TB": -5.293240443617989, "DeltaU": 0.35584329504065026, "E_lumo_TB": -3.6084202665332668, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_H_H-O_O-p1", "InChI": "InChI=1S/C33H27N3O3/c1-16-11-22(12-17(2)20(16)5)28-24-8-10-37-32(24)29(23-13-18(3)21(6)19(4)14-23)25-15-27(38-33(25)28)31-30-26(7-9-34-31)35-39-36-30/h7-15H,1-6H3\n", "D_homo": -0.13469636082061776, "E_homo": -5.562633165259225, "KS_gap": 2.396506767166023, "E_gap": 1.6848201770847226, "Energy": -45283.850656949115, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2cc(oc2c(c2c1occ2)c1cc(C)c(c(c1)C)C)c1nccc2c1non2\t\n", "E_lumo": -3.1661263980932017, "Unit": "Monomer", "fold": 0, "D_lumo": 0.2211469342200325, "dip": 2.901569732439543}

data:
  {"Val10": [-3.1661263980932017, -1.620791785769386, -0.8218654920939639, -0.4664575792297033, -0.266372257792531, -0.1347507835926666, -0.12266892819784753, -0.02005479149995866, 0.6213175770943773, 0.7872253976849444], "Occ10": [-8.653111910204686, -7.956364371050763, -7.712495929500383, -7.297467869856734, -7.004863835936713, -6.618815902409016, -6.577617863968123, -6.545317948757199, -6.2326591233372195, -5.562633165259225], "dipole": [-0.6286802849573999, -1.7294398170186, -2.2434139009166]}


unique_id: e7e6e3fa29df8aa13d6ce53d4f31266d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04335420155723985, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2cc(c(C)c(c2)C)C)scc3)c2cc(c(c(c2)C)C)C)s1\t\n", "E_homo_TB": -5.314138788084704, "DeltaU": 0.28991010670360806, "E_lumo_TB": -3.532337231209136, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_H_H-S_S-p1", "InChI": "InChI=1S/C33H27N3OS2/c1-16-11-22(12-17(2)20(16)5)28-24-8-10-38-32(24)29(23-13-18(3)21(6)19(4)14-23)25-15-27(39-33(25)28)31-30-26(7-9-34-31)35-37-36-30/h7-15H,1-6H3\n", "D_homo": -0.10002905502557358, "E_homo": -5.514196898135851, "KS_gap": 2.361621770282784, "E_gap": 1.781801556875568, "Energy": -62861.00002181675, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2cc(sc2c(c2c1scc2)c1cc(C)c(c(c1)C)C)c1nccc2c1non2\t\n", "E_lumo": -3.152575127853067, "Unit": "Monomer", "fold": 1, "D_lumo": 0.18988105167803448, "dip": 2.6740375069735913}

data:
  {"Val10": [-3.152575127853067, -1.5833489185998568, -0.8720160765368726, -0.47470262919508655, -0.47116514901191886, -0.3224005016167031, -0.25921566326812234, -0.13602971873581185, 0.036354411728554636, 0.6333450097171476], "Occ10": [-8.203090008133701, -7.750619081320523, -7.4722466022912455, -7.072048748030876, -6.667333803690462, -6.638489734504633, -6.632013424630833, -6.570488480829739, -6.259816086589538, -5.514196898135851], "dipole": [-0.5712149663417999, -1.952160056094, -1.7358747553668]}


unique_id: 811c612e995e5819bdf8dfb6ac138187
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.049230792244414526, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3SC)C)c2cc(c(c(c2)C)C)C)n1C)SC\t\n", "E_opt": 1.7191772730875527, "Energy": -70153.78647747553, "CAN_SMILES": "CSc1cn(c2c1c(c1cc(C)c(c(c1)C)C)c1c(c2c2cc(C)c(c(c2)C)C)c(c(n1C)c1nccc2c1non2)SC)C\t\n", "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_SCH3_SCH3-NCH3_NCH3-p1", "E_lumo": -2.978531102841214, "InChI": "InChI=1S/C37H37N5OS2/c1-18-13-24(14-19(2)22(18)5)28-30-27(44-9)17-41(7)34(30)29(25-15-20(3)23(6)21(4)16-25)31-35(28)42(8)36(37(31)45-10)33-32-26(11-12-38-33)39-43-40-32/h11-17H,1-10H3\n", "E_homo": -4.648521074542656, "fold": 3, "KS_gap": 1.6699899717014421, "Unit": "Monomer", "dip": 3.4722322575417417}

data:
  {"Val10": [-2.978531102841214, -1.0299237496362759, -0.4800088494698382, -0.3325775599898165, -0.2973388150882608, -0.21333726643103917, -0.11592050446380446, -0.07725312492317861, 0.5232749532485821, 0.7236323885459981], "Occ10": [-7.364108554230409, -7.074742675247288, -6.707334541146282, -6.521861734004195, -6.476772467361818, -6.371954208395956, -5.838338928458114, -5.738854101153027, -5.627505109541317, -4.648521074542656], "dipole": [-1.172595120037, -0.9856524976576, -3.1160723176203997]}


unique_id: fd7eaf78f624a9546c61788ef10b4565
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04956665260210171, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)occ3SC)c2cc(c(c(c2)C)C)C)o1)SC\t\n", "E_opt": 2.101780245138798, "E_homo_TB": -5.395963425859975, "DeltaU": 0.16334995030427724, "KS_gap": 2.3375124822651956, "Name": "A4---O-D10-CH3_CH3_CH3_CH3_CH3_CH3_SCH3_SCH3-O_O-p1", "InChI": "InChI=1S/C35H31N3O3S2/c1-16-11-22(12-17(2)20(16)5)26-28-25(42-7)15-39-32(28)27(23-13-18(3)21(6)19(4)14-23)29-33(26)40-34(35(29)43-8)31-30-24(9-10-36-31)37-41-38-30/h9-15H,1-8H3\n", "D_homo": -0.03785103795989553, "E_homo": -5.471665501779766, "E_lumo_TB": -3.385150844203334, "E_gap": 2.010812581656641, "Energy": -69095.20483351432, "CAN_SMILES": "CSc1coc2c1c(c1cc(C)c(c(c1)C)C)c1oc(c(c1c2c1cc(C)c(c(c1)C)C)SC)c1nccc2c1non2\t\n", "E_lumo": -3.1341530195145704, "V_oc": 1.5959634258599749, "Unit": "Monomer", "fold": 4, "D_lumo": 0.1254989123443817, "dip": 3.0475615128669555}

data:
  {"Val10": [-3.1341530195145704, -1.4881634902866203, -0.681019358031839, -0.5235742784948502, -0.28582839879995353, -0.19374506849349477, -0.07649120611449632, -0.02704811770822104, 0.34533970003524467, 0.4713012059420406], "Occ10": [-7.8257497181338, -7.46647778845408, -6.950794811906296, -6.63816319787234, -6.493453046994755, -6.469561450065361, -6.36855278514291, -6.169691976076834, -6.022369532140909, -5.471665501779766], "dipole": [-0.6201852614762, -1.0967865288885998, -2.7748983271832]}


unique_id: 9b0476677c73819b3304e7cea3ae774b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.13330903621903434, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2OC)scc3F)OC)s1)F\t\n", "E_homo_TB": -5.5184146629696285, "DeltaU": 0.31597861451495257, "E_lumo_TB": -3.66463899005961, "Name": "A4---S-D8-OCH3_OCH3_F_F-S_S-p1", "InChI": "InChI=1S/C17H9F2N3O2S3/c1-23-13-8-6(18)5-25-15(8)14(24-2)9-10(19)17(26-16(9)13)12-11-7(3-4-20-12)21-27-22-11/h3-5H,1-2H3\n", "D_homo": -0.10089981937835368, "E_homo": -5.720214301726336, "KS_gap": 2.4857329019399237, "E_gap": 1.8537756729100185, "Energy": -64288.45622147182, "CAN_SMILES": "COc1c2sc(c(c2c(c2c1c(F)cs2)OC)F)c1nccc2c1nsn2\t\n", "E_lumo": -3.234481399786412, "Unit": "Monomer", "fold": 4, "D_lumo": 0.2150787951365989, "dip": 0.6684436987806357}

data:
  {"Val10": [-3.234481399786412, -1.8712181713516376, -0.7740278754631262, -0.6312225216072469, -0.5794392540028761, -0.35154389604880043, 0.10936256043193195, 0.20808546892833632, 0.5035739097669403, 1.0186310244361634], "Occ10": [-8.682037613548587, -8.31637100815314, -8.207552675441697, -8.063033004266282, -7.908635599964022, -7.728196899236443, -7.581527528565103, -7.089817783104788, -6.644938832992407, -5.720214301726336], "dipole": [-0.121016339679, 0.6186136999244, 0.22246148933260002]}


unique_id: 623c821674de7d9ff8731a811846df11
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.16071828818437403, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2OC)occ3F)OC)o1)F\t\n", "E_opt": 1.959418436876149, "E_homo_TB": -5.284369531774045, "DeltaU": 0.3788097048452168, "KS_gap": 2.4491607991231743, "Name": "A4---S-D8-OCH3_OCH3_F_F-O_O-p1", "InChI": "InChI=1S/C17H9F2N3O4S/c1-23-13-8-6(18)5-25-15(8)14(24-2)9-10(19)17(26-16(9)13)12-11-7(3-4-20-12)21-27-22-11/h3-5H,1-2H3\n", "D_homo": -0.15485999786467453, "E_homo": -5.594089527503394, "E_lumo_TB": -3.5928281423413044, "E_gap": 1.6915413894327407, "Energy": -46710.983933643955, "CAN_SMILES": "COc1c2oc(c(c2c(c2c1c(F)co2)OC)F)c1nccc2c1nsn2\t\n", "E_lumo": -3.14492872838022, "V_oc": 1.484369531774045, "Unit": "Monomer", "fold": 3, "D_lumo": 0.22394970698054228, "dip": 1.1521939985300742}

data:
  {"Val10": [-3.14492872838022, -1.6133630773847338, -0.5720377570042482, -0.4437904946714054, -0.26958320134340624, 0.006585155417896873, 0.7546533686137767, 0.9069282848061357, 1.0447811664055802, 1.115530770068935], "Occ10": [-9.03009845218627, -8.701901925346377, -8.269839538051473, -8.138626234641974, -8.010950411415644, -7.824416360218606, -7.659188824278648, -7.197275546515013, -6.573781058538687, -5.594089527503394], "dipole": [0.681463707441, 0.8045391155545999, 0.4646235435619999]}


unique_id: 125496248ab4770bc72f8730bab31498
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09690372899552184, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2SC)scc3C)SC)s1)C\t\n", "E_homo_TB": -5.6080217571478705, "DeltaU": 0.10359374659476561, "E_lumo_TB": -3.346292984960537, "Name": "A4---S-D8-SCH3_SCH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C19H15N3S5/c1-8-7-25-18-11(8)16(23-3)19-12(17(18)24-4)9(2)15(26-19)14-13-10(5-6-20-14)21-27-22-13/h5-7H,1-4H3\n", "D_homo": -0.017034327651253456, "E_homo": -5.6420904124503775, "KS_gap": 2.4689162653768646, "E_gap": 2.2617287721873334, "Energy": -78603.37607226618, "CAN_SMILES": "CSc1c2sc(c(c2c(c2c1c(C)cs2)SC)C)c1nccc2c1nsn2\t\n", "E_lumo": -3.173174147073513, "Unit": "Monomer", "fold": 0, "D_lumo": 0.08655941894351216, "dip": 0.32691329695034965}

data:
  {"Val10": [-3.173174147073513, -1.7641141559597284, -0.9036901298692362, -0.6342429854559517, -0.5062678369833525, -0.3530405222801406, 0.07608303532413081, 0.3074614506893255, 0.7109246712726186, 0.7649936953030363], "Occ10": [-8.34246672735051, -8.169048564217217, -7.902785151968784, -7.651297522331581, -7.3916736882730945, -6.782519600731608, -6.49198363214944, -6.430213785874125, -6.3573144827148464, -5.6420904124503775], "dipole": [-0.12067371231819998, 0.303761522714, -0.006252695159999999]}


unique_id: c30c4d5bf41c44f50f80b07e944e983a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12563920192065786, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2SC)occ3F)SC)o1)F\t\n", "E_opt": 2.0598855952193844, "E_homo_TB": -5.579068842417943, "DeltaU": 0.444389145163941, "KS_gap": 2.6652192041566494, "Name": "A4---S-D8-SCH3_SCH3_F_F-O_O-p1", "InChI": "InChI=1S/C17H9F2N3O2S3/c1-25-16-8-6(18)5-23-13(8)17(26-2)9-10(19)15(24-14(9)16)12-11-7(3-4-20-12)21-27-22-11/h3-5H,1-2H3\n", "D_homo": -0.1406012315879055, "E_homo": -5.860271305593754, "E_lumo_TB": -3.8026279285891755, "E_gap": 1.7764409138287673, "Energy": -64288.27295822922, "CAN_SMILES": "CSc1c2oc(c(c2c(c2c1c(F)co2)SC)F)c1nccc2c1nsn2\t\n", "E_lumo": -3.1950521014371045, "V_oc": 1.7790688424179428, "Unit": "Monomer", "fold": 0, "D_lumo": 0.3037879135760355, "dip": 1.6261972815007362}

data:
  {"Val10": [-3.1950521014371045, -1.9875740579918322, -0.8181375322086255, -0.5423773462376879, -0.3995447809957842, -0.2869168542409282, 0.4358719813383145, 0.6921488149158053, 0.8027086763328093, 0.9546842672789003], "Occ10": [-8.742283622206537, -8.602444309427314, -8.16303484790583, -7.90207765593215, -7.669093768791517, -7.403320161491523, -7.142716717536158, -6.670408690311215, -6.479575240122328, -5.860271305593754], "dipole": [1.45886053416, 0.5944849051464, 0.40352352816639997]}


unique_id: 5d0076711c96be748e81408e45e39fe4
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.11552803112269244, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2SC)scc3F)SC)s1)F\t\n", "E_opt": 2.0408403461333364, "E_homo_TB": -5.60540946408953, "DeltaU": 0.3572854984999423, "KS_gap": 2.5756937441364816, "Name": "A4---S-D8-SCH3_SCH3_F_F-S_S-p1", "InChI": "InChI=1S/C17H9F2N3S5/c1-23-13-8-6(18)5-25-15(8)14(24-2)9-10(19)17(26-16(9)13)12-11-7(3-4-20-12)21-27-22-11/h3-5H,1-2H3\n", "D_homo": -0.11815183811780283, "E_homo": -5.841713140325136, "E_lumo_TB": -3.7442867169529332, "E_gap": 1.861122747136597, "Energy": -81865.68228435211, "CAN_SMILES": "CSc1c2sc(c(c2c(c2c1c(F)cs2)SC)F)c1nccc2c1nsn2\t\n", "E_lumo": -3.2660193961886543, "V_oc": 1.8054094640895302, "Unit": "Monomer", "fold": 3, "D_lumo": 0.23913366038213946, "dip": 0.7036748393697451}

data:
  {"Val10": [-3.2660193961886543, -2.0979434397066656, -1.0960474176754882, -0.7615378492779417, -0.6298075295339798, -0.3745375172393907, -0.1973641828347356, 0.2451745880795489, 0.3725238746735876, 0.6052900707260249], "Occ10": [-8.707398625323298, -8.275717197432735, -8.22439652339078, -7.817477456782393, -7.615813874955807, -7.112267176574892, -6.745158367720152, -6.670490324469289, -6.604910884150564, -5.841713140325136], "dipole": [-0.2668436787624, 0.6041580278986, 0.24278757791999997]}


unique_id: 153fb50069df88c03f24138af8a3fa34
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.12543779213137365, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2SC)scc3OC)SC)s1)OC\t\n", "E_opt": 2.137783629979822, "E_homo_TB": -5.303798461395444, "DeltaU": 0.2099902659500419, "KS_gap": 2.528209875523961, "Name": "A4---S-D8-SCH3_SCH3_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C19H15N3O2S5/c1-23-9-7-27-17-10(9)15(25-3)18-11(16(17)26-4)14(24-2)19(28-18)13-12-8(5-6-20-13)21-29-22-12/h5-7H,1-4H3\n", "D_homo": -0.17975841607696985, "E_homo": -5.663315293549384, "E_lumo_TB": -3.195569117771567, "E_gap": 2.108229343623877, "Energy": -82697.16550205831, "CAN_SMILES": "COc1csc2c1c(SC)c1c(c2SC)c(c(s1)c1nccc2c1nsn2)OC\t\n", "E_lumo": -3.135105418025423, "V_oc": 1.503798461395444, "Unit": "Monomer", "fold": 0, "D_lumo": 0.030231849873072036, "dip": 0.7426512883990125}

data:
  {"Val10": [-3.135105418025423, -1.8524695263808488, -0.953922348470218, -0.6690735595671418, -0.5067304305457668, -0.3567956935515033, 0.07181084771830515, 0.2606850781134382, 0.5640376095130842, 0.6491548249973049], "Occ10": [-8.103224221424272, -7.792306924709853, -7.700740610737856, -7.601527897293014, -7.39526559122831, -6.753457840457584, -6.542923346787055, -6.471901629263456, -6.351137498087314, -5.663315293549384], "dipole": [0.588799273519, 0.34613344523239997, 0.2916127393578]}


unique_id: 45161207786b0a8e10f5125bb42fbcfd
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08464632238557994, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2SC)scc3SC)SC)s1)SC\t\n", "E_opt": 2.4843424001010135, "E_homo_TB": -5.845386677438424, "DeltaU": 0.04854511266747208, "KS_gap": 2.7179276588858494, "Name": "A4---S-D8-SCH3_SCH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C19H15N3S7/c1-23-9-7-27-17-10(9)14(24-2)18-11(15(17)25-3)16(26-4)19(28-18)13-12-8(5-6-20-13)21-29-22-12/h5-7H,1-4H3\n", "D_homo": -0.01635404300064547, "E_homo": -5.878094763439715, "E_lumo_TB": -3.2245492438875187, "E_gap": 2.6208374335509053, "Energy": -100274.66349648255, "CAN_SMILES": "CSc1csc2c1c(SC)c1c(c2SC)c(c(s1)c1nccc2c1nsn2)SC\t\n", "E_lumo": -3.1601671045538655, "V_oc": 2.045386677438424, "Unit": "Monomer", "fold": 3, "D_lumo": 0.03219106966682661, "dip": 0.6505120981998721}

data:
  {"Val10": [-3.1601671045538655, -1.8977220613393715, -0.9349288010252097, -0.8054842377072947, -0.5951130123529116, -0.39372154438656964, -0.32974757584328224, -0.08049127986007831, 0.10484547035188699, 0.507710040442644], "Occ10": [-8.027386088574362, -7.712142181482067, -7.407701194641446, -7.178499690158201, -6.773893591361884, -6.71299450943935, -6.635142734023636, -6.155269941483919, -6.075295677958303, -5.878094763439715], "dipole": [-0.5578855419686, 0.3109683893224, -0.12340329334759999]}


unique_id: 3df86b47af21ab396eb908cfba0b23de
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.045651633758537355, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3C)C)c2cc(c(c(c2)C)C)C)n1C)C\t\n", "E_opt": 1.5763691980901058, "Energy": -57272.797059981276, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2n(C)cc(c2c(c2c1c(C)c(n2C)c1nccc2c1nsn2)c1cc(C)c(c(c1)C)C)C\t\n", "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_CH3_CH3-NCH3_NCH3-p1", "E_lumo": -2.8183648847017886, "InChI": "InChI=1S/C37H37N5S/c1-18-13-26(14-19(2)23(18)6)31-29-22(5)17-41(9)36(29)32(27-15-20(3)24(7)21(4)16-27)30-25(8)35(42(10)37(30)31)34-33-28(11-12-38-34)39-43-40-33/h11-17H,1-10H3\n", "E_homo": -4.565880095186653, "fold": 4, "KS_gap": 1.7475152104848646, "Unit": "Monomer", "dip": 1.86539129893297}

data:
  {"Val10": [-2.8183648847017886, -0.8972138199954368, -0.32890402287652687, -0.287787618593708, -0.23586829405921528, -0.1866428967411349, -0.06364743191099498, -0.055375170559587336, 0.08634172785531727, 0.6240931384688627], "Occ10": [-7.379455775948152, -7.288134364450377, -7.025898237333549, -6.586107816407726, -6.501942999434357, -6.411873311693703, -6.320497477423877, -5.974368647193926, -5.430630731655019, -4.565880095186653], "dipole": [0.2778245298316, 0.3838234716188, -1.8042111216244]}


unique_id: 9985495c110758968ffce4cf06784c09
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04554914462192012, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3C)c2cc(c(c(c2)C)C)C)s1)C\t\n", "E_homo_TB": -5.156285537757349, "DeltaU": 0.09972972977930539, "E_lumo_TB": -3.07826083262052, "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C35H31N3S3/c1-16-11-24(12-17(2)21(16)6)29-27-20(5)15-39-34(27)30(25-13-18(3)22(7)19(4)14-25)28-23(8)33(40-35(28)29)32-31-26(9-10-36-32)37-41-38-31/h9-15H,1-8H3\n", "D_homo": -0.058504479952389055, "E_homo": -5.273294497662127, "KS_gap": 2.2774841646954402, "E_gap": 2.0780247051368295, "Energy": -73791.24743450661, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2c(C)csc2c(c2c1sc(c2C)c1nccc2c1nsn2)c1cc(C)c(c(c1)C)C\t\n", "E_lumo": -2.995810332966687, "Unit": "Monomer", "fold": 4, "D_lumo": 0.04122524982691633, "dip": 0.6356298282422355}

data:
  {"Val10": [-2.995810332966687, -1.344324103761815, -0.5014242102710151, -0.4237357031714467, -0.3626733529327666, -0.2945632537137754, -0.24623583213449918, -0.20667047685506923, -0.13820662961776123, 0.028327052851366302], "Occ10": [-7.755979724367322, -7.450940087034165, -7.1906359683250685, -6.636557726096902, -6.6035775262353695, -6.5009361781514565, -6.460744960993466, -6.4496699268815485, -6.065200253743264, -5.273294497662127], "dipole": [0.2098251990936, 0.1515538928214, -0.5805429199872]}


unique_id: dc3480908df3b2ab650e0dc7cff0ab27
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.044418773941667024, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3F)C)c2cc(c(c(c2)C)C)C)n1C)F\t\n", "E_opt": 1.6674321014070301, "E_homo_TB": -4.717202612868158, "DeltaU": 0.18784019772620786, "KS_gap": 2.0021321495148694, "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C35H31F2N5S/c1-16-11-22(12-17(2)20(16)5)26-28-24(36)15-41(7)33(28)27(23-13-18(3)21(6)19(4)14-23)29-30(37)35(42(8)34(26)29)32-31-25(9-10-38-32)39-43-40-31/h9-15H,1-8H3\n", "D_homo": -0.07627351502630209, "E_homo": -4.8697496429207625, "E_lumo_TB": -3.0907508588057047, "E_gap": 1.6264517540624537, "Energy": -60534.95826259107, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2n(C)cc(c2c(c2c1c(F)c(n2C)c1nccc2c1nsn2)c1cc(C)c(c(c1)C)C)F\t\n", "E_lumo": -2.867617493405893, "V_oc": 0.9172026128681583, "Unit": "Monomer", "fold": 0, "D_lumo": 0.11156668269990577, "dip": 1.7937346601826505}

data:
  {"Val10": [-2.867617493405893, -1.2216551755639673, -0.3802246969184835, -0.3283597951560395, -0.2687668597626753, -0.19975878480487994, -0.0706951808913061, -0.04340216070886575, 0.028680800869683075, 0.67130489322114], "Occ10": [-7.755299439716713, -7.4251164816970405, -7.182118804499441, -6.607033372260464, -6.4814528257580095, -6.466023969882193, -6.348443570870902, -6.309776191330276, -5.82448833297171, -4.8697496429207625], "dipole": [0.5248776658887999, 0.7147539715014, -1.5592030743988]}


unique_id: 48bcfd2c30b4b23ea5b01f3c4cdb1792
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04663329567451785, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)occ3F)c2cc(c(c(c2)C)C)C)o1)F\t\n", "E_opt": 2.0035988432136946, "E_homo_TB": -5.307608055438856, "DeltaU": 0.306454629406423, "KS_gap": 2.4985766761434243, "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_F_F-O_O-p1", "InChI": "InChI=1S/C33H25F2N3O2S/c1-14-9-20(10-15(2)18(14)5)24-26-22(34)13-39-31(26)25(21-11-16(3)19(6)17(4)12-21)27-28(35)33(40-32(24)27)30-29-23(7-8-36-30)37-41-38-29/h7-13H,1-6H3\n", "D_homo": -0.15398923351189353, "E_homo": -5.615586522462643, "E_lumo_TB": -3.421940638108278, "E_gap": 1.8856674173305783, "Energy": -59476.24166103974, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2c(F)coc2c(c2c1oc(c2F)c1nccc2c1nsn2)c1cc(C)c(c(c1)C)C\t\n", "E_lumo": -3.117009846319219, "V_oc": 1.5076080554388562, "Unit": "Monomer", "fold": 3, "D_lumo": 0.15246539589452945, "dip": 0.7458348550193544}

data:
  {"Val10": [-3.117009846319219, -1.761637919831511, -0.8112258401584364, -0.4913832088280237, -0.30493079178905935, -0.2615286310801936, -0.1437033295946834, -0.09668205454457682, 0.014422034592914638, 0.4861586227113452], "Occ10": [-8.103714026372712, -7.748197267964354, -7.604439515597621, -7.1496011982003225, -6.969924416281425, -6.588665686694017, -6.528365255264018, -6.492881607888243, -6.292442538432755, -5.615586522462643], "dipole": [0.42833681514219996, 0.5291823669144, -0.3045705604658]}


unique_id: a237b2b4cf9bdcbf454f8a8f74034160
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04582490002806792, "SMILES": "c1(nccc2c1nsn2)c1cc2c(c(c3c(c2c2cc(c(c(c2)C)C)C)occ3)c2cc(c(c(c2)C)C)C)o1\t\n", "E_homo_TB": -5.1132371250668, "DeltaU": 0.2930394160964105, "E_lumo_TB": -3.3426194478472477, "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_H_H-O_O-p1", "InChI": "InChI=1S/C33H27N3O2S/c1-16-11-22(12-17(2)20(16)5)28-24-8-10-37-32(24)29(23-13-18(3)21(6)19(4)14-23)25-15-27(38-33(25)28)31-30-26(7-9-34-31)35-39-36-30/h7-15H,1-6H3\n", "D_homo": -0.16049275477171765, "E_homo": -5.434222634610236, "KS_gap": 2.3566965094123735, "E_gap": 1.7706176772195525, "Energy": -54074.11509570544, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2cc(oc2c(c2c1occ2)c1cc(C)c(c(c1)C)C)c1nccc2c1nsn2\t\n", "E_lumo": -3.077526125197862, "Unit": "Monomer", "fold": 3, "D_lumo": 0.13254666132469284, "dip": 1.075497453004071}

data:
  {"Val10": [-3.077526125197862, -1.577226356744374, -0.7668168581666689, -0.39744950427190795, -0.277120755272156, -0.2000308986651236, -0.08936219170402203, -0.028272630079317566, 0.07134825415589091, 0.732584934548015], "Occ10": [-8.052338929558706, -7.795762770734947, -7.426749164858503, -7.125600755726831, -6.904290553190652, -6.575794701104491, -6.4881196153339795, -6.47391527182926, -6.070669742334162, -5.434222634610236], "dipole": [0.0998311409436, 0.39602842756159995, -0.994932158129]}


unique_id: a7b3901c5109b4a3a5b4fb64c3ac4ca8
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.049261705722770645, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)occ3OC)c2cc(c(c(c2)C)C)C)o1)OC\t\n", "E_opt": 1.9477120986048249, "Energy": -60308.249791824644, "CAN_SMILES": "COc1coc2c1c(c1cc(C)c(c(c1)C)C)c1oc(c(c1c2c1cc(C)c(c(c1)C)C)OC)c1nccc2c1nsn2\t\n", "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_OCH3_OCH3-O_O-p1", "E_lumo": -2.9371153733121274, "InChI": "InChI=1S/C35H31N3O4S/c1-16-11-22(12-17(2)20(16)5)26-28-25(39-7)15-41-32(28)27(23-13-18(3)21(6)19(4)14-23)29-33(26)42-35(34(29)40-8)31-30-24(9-10-36-31)37-43-38-30/h9-15H,1-8H3\n", "E_homo": -5.3019208757597625, "fold": 0, "KS_gap": 2.364805502447635, "Unit": "Monomer", "dip": 2.7850245378243157}

data:
  {"Val10": [-2.9371153733121274, -1.465632462658444, -0.5663233659391311, -0.3194072491540227, -0.184275506157015, -0.17203038244604973, -0.06465425319389657, 0.12065528563204435, 0.22030338125327723, 0.6963937911356065], "Occ10": [-7.59222160327268, -7.375646181904742, -7.3301759558580235, -6.725729438098754, -6.5219705795482925, -6.462840237717342, -6.337450170917058, -6.29690520574075, -6.016410238601573, -5.3019208757597625], "dipole": [1.2319179466294, 0.1720192690896, -2.4918164499252]}


unique_id: fbe7f99c8f44f93e30719f98a162f40f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05195924456897341, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3SC)C)c2cc(c(c(c2)C)C)C)n1C)SC\t\n", "E_opt": 1.7968902704305947, "Energy": -78944.0551557658, "CAN_SMILES": "CSc1cn(c2c1c(c1cc(C)c(c(c1)C)C)c1c(c2c2cc(C)c(c(c2)C)C)c(c(n1C)c1nccc2c1nsn2)SC)C\t\n", "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_SCH3_SCH3-NCH3_NCH3-p1", "E_lumo": -2.9346663485699342, "InChI": "InChI=1S/C37H37N5S3/c1-18-13-24(14-19(2)22(18)5)28-30-27(43-9)17-41(7)34(30)29(25-15-20(3)23(6)21(4)16-25)31-35(28)42(8)36(37(31)44-10)33-32-26(11-12-38-33)39-45-40-32/h11-17H,1-10H3\n", "E_homo": -4.536981603228774, "fold": 4, "KS_gap": 1.6023152546588402, "Unit": "Monomer", "dip": 1.8915170294757488}

data:
  {"Val10": [-2.9346663485699342, -0.912343350624985, -0.44607625109745225, -0.2845494636568082, -0.2326845618943643, -0.18438435170111245, -0.14435640285926823, -0.06732096902428457, -0.0035646915691921093, 0.5969089638305198], "Occ10": [-7.174118657008277, -6.959284764345898, -6.6230608786288165, -6.454323073891715, -6.39497504097257, -6.304823719073841, -5.738228239274467, -5.605708789335798, -5.513734304573437, -4.536981603228774], "dipole": [0.7828755602219999, -0.27835067125359997, -1.6992537873479998]}


unique_id: c5ebb86587ce2e70afd3dfad29739edd
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04559649704273354, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3F)c2cc(c(c(c2)C)C)C)s1)F\t\n", "E_homo_TB": -5.295063606481621, "DeltaU": 0.2913523101629001, "E_lumo_TB": -3.3794364531382164, "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_F_F-S_S-p1", "InChI": "InChI=1S/C33H25F2N3S3/c1-14-9-20(10-15(2)18(14)5)24-26-22(34)13-39-31(26)25(21-11-16(3)19(6)17(4)12-21)27-28(35)33(40-32(24)27)30-29-23(7-8-36-30)37-41-38-29/h7-13H,1-6H3\n", "D_homo": -0.14141757316863668, "E_homo": -5.577898752818895, "KS_gap": 2.498331773669205, "E_gap": 1.9156271533434048, "Energy": -77053.53460134346, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2c(F)csc2c(c2c1sc(c2F)c1nccc2c1nsn2)c1cc(C)c(c(c1)C)C\t\n", "E_lumo": -3.0795669791496896, "Unit": "Monomer", "fold": 0, "D_lumo": 0.1499347369942634, "dip": 0.6873664749528356}

data:
  {"Val10": [-3.0795669791496896, -1.707242359168801, -0.7557146126687271, -0.5941606138420588, -0.44542317783286745, -0.3264005753622851, -0.22283404015354336, -0.21788156789710852, -0.1818536928008463, -0.07918513333090868], "Occ10": [-8.06314184981038, -7.630208698162697, -7.415102691640074, -6.865405482561831, -6.627795659797057, -6.561753625915917, -6.5534541531784845, -6.527031897348825, -6.384172120720896, -5.577898752818895], "dipole": [0.36425711091079993, 0.48512958776619997, -0.3231697868208]}


unique_id: f3e1e590df404af7b3180ad1174b5333
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04542096456507733, "SMILES": "c1(nccc2c1nsn2)c1cc2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3)c2cc(c(c(c2)C)C)C)s1\t\n", "E_homo_TB": -5.0998491231428105, "DeltaU": 0.28844069185829335, "E_lumo_TB": -3.3527420834483124, "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_H_H-S_S-p1", "InChI": "InChI=1S/C33H27N3S3/c1-16-11-22(12-17(2)20(16)5)28-24-8-10-37-32(24)29(23-13-18(3)21(6)19(4)14-23)25-15-27(38-33(25)28)31-30-26(7-9-34-31)35-39-36-30/h7-15H,1-6H3\n", "D_homo": -0.14694148453158373, "E_homo": -5.393732092205978, "KS_gap": 2.323988423411085, "E_gap": 1.747107039694498, "Energy": -71651.25771214935, "CAN_SMILES": "Cc1c(C)cc(cc1C)c1c2cc(sc2c(c2c1scc2)c1cc(C)c(c(c1)C)C)c1nccc2c1nsn2\t\n", "E_lumo": -3.069743668794893, "Unit": "Monomer", "fold": 3, "D_lumo": 0.14149920732670962, "dip": 0.9307915176240453}

data:
  {"Val10": [-3.069743668794893, -1.5484094989445694, -0.7760959408009782, -0.40988510768504377, -0.4047965784984871, -0.266154566704336, -0.2537733860632489, -0.2108338189167974, -0.0640556027013605, 0.11374359358185507], "Occ10": [-8.020882567314539, -7.473199000802098, -7.3076449282298475, -6.936209508997234, -6.616366877666822, -6.57198510706108, -6.558787584839261, -6.505398845459452, -6.092738176399923, -5.393732092205978], "dipole": [0.04578421652339999, 0.3141031246642, -0.874994789627]}


unique_id: 14019baf50cd1cc796a5301b2309a86d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04957224223338646, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)n(cc3OC)C)c2cc(c(c(c2)C)C)C)n1C)OC\t\n", "E_opt": 1.5586355378109147, "E_homo_TB": -4.435836881376202, "DeltaU": 0.10013790056967098, "KS_gap": 1.7198412308980826, "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C37H37N5O2S/c1-18-13-24(14-19(2)22(18)5)28-30-27(43-9)17-41(7)34(30)29(25-15-20(3)23(6)21(4)16-25)31-35(28)42(8)36(37(31)44-10)33-32-26(11-12-38-33)39-45-40-32/h11-17H,1-10H3\n", "D_homo": -0.030367906803193456, "E_homo": -4.496572694982589, "E_lumo_TB": -2.9162714516174617, "E_gap": 1.5195654297587406, "Energy": -61366.722312685604, "CAN_SMILES": "COc1cn(c2c1c(c1cc(C)c(c(c1)C)C)c1c(c2c2cc(C)c(c(c2)C)C)c(c(n1C)c1nccc2c1nsn2)OC)C\t\n", "E_lumo": -2.7767314640845067, "V_oc": 0.6358368813762023, "Unit": "Monomer", "fold": 2, "D_lumo": 0.06976999376647752, "dip": 3.2732859567483485}

data:
  {"Val10": [-2.7767314640845067, -1.005705616074589, -0.31450919966963664, -0.210507282284505, -0.10884554409746898, -0.09004247635463121, -0.05880380519865762, 0.07265440068506054, 0.16691464187346866, 0.639222669098411], "Occ10": [-7.282909778333697, -7.161247671418751, -6.9869587439326795, -6.485725013363835, -6.355872279255554, -6.341314187732518, -6.176630879513048, -5.754364591186916, -5.523965785718599, -4.496572694982589], "dipole": [0.620105959001, 0.0331159002848, -3.213840831685]}


unique_id: 17e66bfa02173e9b8af2f6921c4ab621
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05121908735994396, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3OC)c2cc(c(c(c2)C)C)C)s1)OC\t\n", "E_opt": 1.9416357961163158, "Energy": -77885.31511976883, "CAN_SMILES": "COc1csc2c1c(c1cc(C)c(c(c1)C)C)c1sc(c(c1c2c1cc(C)c(c(c1)C)C)OC)c1nccc2c1nsn2\t\n", "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_OCH3_OCH3-S_S-p1", "E_lumo": -2.9276458109756476, "InChI": "InChI=1S/C35H31N3O2S3/c1-16-11-22(12-17(2)20(16)5)26-28-25(39-7)15-41-33(28)27(23-13-18(3)21(6)19(4)14-23)29-32(40-8)35(42-34(26)29)31-30-24(9-10-36-31)37-43-38-30/h9-15H,1-8H3\n", "E_homo": -5.186326907928251, "fold": 2, "KS_gap": 2.2586810969526034, "Unit": "Monomer", "dip": 2.3858858893987445}

data:
  {"Val10": [-2.9276458109756476, -1.446149110264997, -0.5777793594553896, -0.3800886399883616, -0.25418155685361443, -0.1815271561685539, -0.17507805768077883, -0.11075034111917467, -0.005279008888727245, 0.11763482178333959], "Occ10": [-7.500519232370563, -7.387319866509196, -7.1721322258284985, -6.542624021540787, -6.462568123857099, -6.392743707318572, -6.3039801661070864, -6.19826393140242, -6.0969559412337, -5.186326907928251], "dipole": [0.8326002455691999, -0.22978248033639997, -2.2240567259043997]}


unique_id: 3899aa0f37b0a7b824b83d1b3497f438
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.052576649542531315, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1cc3c(c4c(c(c3o1)OC)cco4)OC)C)C)c1c(c(co1)C)C)non2\t\n", "E_opt": 1.4752108705361024, "Energy": -49257.54547267027, "CAN_SMILES": "COc1c2cc(oc2c(c2c1occ2)OC)c1oc(c(c1C)C)c1ncc(c2c1non2)c1occ(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-O_O_O-D8-OCH3_OCH3_H_H-O_O-p1", "E_lumo": -2.941714097550245, "InChI": "InChI=1S/C29H23N3O7/c1-12-11-36-23(13(12)2)18-10-30-22(21-20(18)31-39-32-21)25-15(4)14(3)24(38-25)19-9-17-27(34-6)28-16(7-8-35-28)26(33-5)29(17)37-19/h7-11H,1-6H3\n", "E_homo": -5.1734831337247495, "fold": 1, "KS_gap": 2.2317690361745046, "Unit": "Monomer", "dip": 3.6689165165246793}

data:
  {"Val10": [-2.941714097550245, -1.505034549621728, -0.7753068106062715, -0.4518450649346181, -0.035320379059628676, 0.3011211977456479, 0.470512075747334, 0.6854548139538109, 0.7831164783952649, 1.0716388044116307], "Occ10": [-8.008528598059476, -7.8971796064477635, -7.7733950114229176, -7.617038387326902, -7.454232664743114, -7.3035087975541435, -6.912943773946401, -6.272197267230625, -5.724921871508551, -5.1734831337247495], "dipole": [-0.3310850380394, 3.6047786503577997, 0.5974127423637999]}


unique_id: eecb6c16a994b2742119582d794b238e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05255616367352051, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)scc3SC)c2cc(c(c(c2)C)C)C)s1)SC\t\n", "Energy": -95462.43189900169, "CAN_SMILES": "CSc1csc2c1c(c1cc(C)c(c(c1)C)C)c1sc(c(c1c2c1cc(C)c(c(c1)C)C)SC)c1nccc2c1nsn2\t\n", "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_SCH3_SCH3-S_S-p1", "E_lumo": -3.0044363423364118, "InChI": "InChI=1S/C35H31N3S5/c1-16-11-22(12-17(2)20(16)5)26-28-25(39-7)15-41-32(28)27(23-13-18(3)21(6)19(4)14-23)29-33(26)42-35(34(29)40-8)31-30-24(9-10-36-31)37-43-38-30/h9-15H,1-8H3\n", "E_homo": -5.214082521673105, "fold": 3, "KS_gap": 2.2096461793366933, "Unit": "Monomer", "dip": 1.7107444775747187}

data:
  {"Val10": [-3.0044363423364118, -1.391154899109751, -0.606623428641219, -0.47595435295220745, -0.39097319439810857, -0.33538033275032625, -0.2641681355245572, -0.15562191667335626, -0.13080513261913332, -0.019265661305252008], "Occ10": [-7.375700604676791, -7.217384760787022, -6.746110766231005, -6.51709974144993, -6.470160100557897, -6.416254344843625, -6.297803181479555, -6.083921687328028, -5.863427826372581, -5.214082521673105], "dipole": [1.0517582276256, -0.5011448751376, -1.2527190875442]}


unique_id: 625eb5e8383484d97c4fda24b8f4f87c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.060828861468947094, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3C)c2cc(c(c(c2)F)F)F)o1)C\t\n", "E_opt": 2.1251521045924164, "E_homo_TB": -5.849332328411958, "DeltaU": 0.3141554516513203, "KS_gap": 2.723995797969283, "Name": "A4---S-D10-F_F_F_F_F_F_CH3_CH3-O_O-p1", "InChI": "InChI=1S/C29H13F6N3O2S/c1-10-9-39-28-19(10)21(12-5-14(30)23(34)15(31)6-12)29-20(22(28)13-7-16(32)24(35)17(33)8-13)11(2)27(40-29)26-25-18(3-4-36-26)37-41-38-25/h3-9H,1-2H3\n", "D_homo": -0.1145871465486108, "E_homo": -6.078506621509179, "E_lumo_TB": -3.753647433745315, "E_gap": 2.0956848946666424, "Energy": -66001.15691528439, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2c(C)coc2c(c2c1oc(c2C)c1nccc2c1nsn2)c1cc(F)c(c(c1)F)F\t\n", "E_lumo": -3.354510823539896, "V_oc": 2.049332328411958, "Unit": "Monomer", "fold": 4, "D_lumo": 0.1995683051027095, "dip": 0.5240321809242406}

data:
  {"Val10": [-3.354510823539896, -1.9653695669959486, -1.1551505481204138, -0.9838004503249733, -0.9475820955265405, -0.8883701195375174, -0.7529934740662904, -0.5553571773713111, -0.5000636409697968, -0.04631377901347305], "Occ10": [-8.346657280798262, -7.903982452953856, -7.820253018156878, -7.59434409138258, -7.542860149024479, -7.5240842926676645, -7.498587223962832, -7.268759857601028, -6.725375690080438, -6.078506621509179], "dipole": [-0.2784480201254, 0.3637731624724, 0.2544513961394]}


unique_id: e50196a733c719d4f9bbbfa3d7e72c49
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.21555442138594455, "SMILES": "c1(nccc2c1non2)c1cc2c(s1)c1c(C2)cc(s1)c1cnc(c2c1non2)c1cc2c(s1)c1c(C2)ccs1\t\n", "Energy": -85613.93479414651, "CAN_SMILES": "c1cc2c(s1)c1c(C2)cc(s1)c1ncc(c2c1non2)c1cc2c(s1)c1c(C2)cc(s1)c1nccc2c1non2\t\n", "Name": "A4---O-D6-S_S-C-p2", "E_lumo": -3.475220531943989, "InChI": "InChI=1S/C28H12N6O2S4/c1-3-29-22(21-16(1)31-35-33-21)18-9-14-6-13-7-17(38-27(13)28(14)40-18)15-10-30-23(24-20(15)32-36-34-24)19-8-12-5-11-2-4-37-25(11)26(12)39-19/h1-4,7-10H,5-6H2\n", "E_homo": -5.39941927188507, "KS_gap": 1.924198739941081, "Unit": "Dimer", "dip": 6.072158626041376}

data:
  {"Val10": [-3.475220531943989, -3.0757301737202543, -1.913450242461456, -1.799352900861284, -0.9093228867762803, -0.6465697433249901, -0.47116514901191886, -0.26729744491735946, -0.2507257108285198, -0.14917281818558123], "Occ10": [-7.847328347251122, -7.803490804365867, -7.678372851425827, -7.513471852118162, -7.472954098327878, -7.371999856177476, -7.311699424747478, -6.9735163192366425, -6.108194243661764, -5.39941927188507], "dipole": [-6.072080468462199, 0.011600020394799999, -0.028541265833999997]}


unique_id: 30224509da6e455bee453498489531ce
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05266448368324178, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)C)C)C)occ3SC)c2cc(c(c(c2)C)C)C)o1)SC\t\n", "E_opt": 2.1723883496015333, "E_homo_TB": -5.292723427283526, "DeltaU": 0.10669584460154402, "KS_gap": 2.317648170467407, "Name": "A4---S-D10-CH3_CH3_CH3_CH3_CH3_CH3_SCH3_SCH3-O_O-p1", "InChI": "InChI=1S/C35H31N3O2S3/c1-16-11-22(12-17(2)20(16)5)26-28-25(41-7)15-39-32(28)27(23-13-18(3)21(6)19(4)14-23)29-33(26)40-34(35(29)42-8)31-30-24(9-10-36-31)37-43-38-30/h9-15H,1-8H3\n", "D_homo": -0.03662652558879831, "E_homo": -5.365976478461123, "E_lumo_TB": -3.1884669460192074, "E_gap": 2.104256481264319, "Energy": -77885.48711477646, "CAN_SMILES": "CSc1coc2c1c(c1cc(C)c(c(c1)C)C)c1oc(c(c1c2c1cc(C)c(c(c1)C)C)SC)c1nccc2c1nsn2\t\n", "E_lumo": -3.048328307993716, "V_oc": 1.4927234272835264, "Unit": "Monomer", "fold": 0, "D_lumo": 0.07006931901274571, "dip": 1.8206403813700938}

data:
  {"Val10": [-3.048328307993716, -1.4038081936110818, -0.6331001072429282, -0.4569335941211748, -0.26318852562767997, -0.2163033075076952, -0.12250565988170133, -0.01243560341313583, 0.035592492919872355, 0.40000737455819846], "Occ10": [-7.569227982082091, -7.282256705069114, -6.870548434520436, -6.567495228367059, -6.423084402735742, -6.39758733403091, -6.253965638594299, -6.0798399794243725, -5.919456070196753, -5.365976478461123], "dipole": [1.2366112806184, -0.13787243662719997, -1.329103129987]}


unique_id: 5711ba45575ba214050101b7b8d9a1fe
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.058562149643462486, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)n(cc3C)C)c2cc(c(c(c2)F)F)F)n1C)C\t\n", "E_opt": 1.7904602199123474, "E_homo_TB": -5.238273443848768, "DeltaU": 0.14460130533348758, "KS_gap": 1.996444969835776, "Name": "A4---S-D10-F_F_F_F_F_F_CH3_CH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C31H19F6N5S/c1-12-11-41(3)30-21(12)23(14-7-16(32)25(36)17(33)8-14)31-22(24(30)15-9-18(34)26(37)19(35)10-15)13(2)29(42(31)4)28-27-20(5-6-38-28)39-43-40-27/h5-11H,1-4H3\n", "D_homo": 0.027184174638342995, "E_homo": -5.183905094572082, "E_lumo_TB": -3.531031084679967, "E_gap": 1.7072423591688008, "Energy": -67059.69640880864, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2n(C)cc(c2c(c2c1c(C)c(n2C)c1nccc2c1nsn2)c1cc(F)c(c(c1)F)F)C\t\n", "E_lumo": -3.187460124736306, "V_oc": 1.4382734438487679, "Unit": "Monomer", "fold": 0, "D_lumo": 0.17178547997183058, "dip": 1.026458282426472}

data:
  {"Val10": [-3.187460124736306, -1.4533601275614545, -1.0472574025337977, -1.0309305709191774, -0.9720995543344954, -0.9096222120225482, -0.6573182408046151, -0.44871575554181586, -0.3610134583852802, 0.11200206487629558], "Occ10": [-8.06725076910006, -7.705883562696462, -7.620086062561632, -7.524519674844055, -7.446885590516535, -7.412980203530173, -7.304678887153192, -6.54295055817308, -6.017716385130743, -5.183905094572082], "dipole": [0.66109542587, 0.4570044057524, -0.6385267547867999]}


unique_id: 9618baad650d32a9f119a287b96b4454
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.28371674720788764, "SMILES": "c1(nccc2c1nsn2)c1cc2c(s1)c1c([GeH2]2)ccs1\t\n", "E_homo_TB": -4.958431549974176, "DeltaU": 0.624419675101155, "E_lumo_TB": -3.6138081209660924, "Name": "A4---S-D6-S_S-Ge-p1", "InChI": "InChI=1S/C13H7GeN3S3/c1-3-15-11(10-8(1)16-20-17-10)9-5-7-13(19-9)12-6(14-7)2-4-18-12/h1-5H,14H2\n", "D_homo": -0.3789457617753378, "E_homo": -5.716323073524851, "KS_gap": 2.5934627792103933, "E_gap": 1.3446234290080832, "Energy": -107095.50244856981, "CAN_SMILES": "c1cc2c(s1)c1c([GeH2]2)cc(s1)c1nccc2c1nsn2\t\n", "E_lumo": -3.122860294314458, "Unit": "Monomer", "fold": 2, "D_lumo": 0.24547391332581725, "dip": 1.8364073966394874}

data:
  {"Val10": [-3.122860294314458, -1.9088243068373134, -0.6757947719151605, -0.44604903971142784, -0.2997334170584052, -0.13428819003025236, 0.09513100554118788, 0.2156502342431104, 0.8634172785531726, 0.891091258139954], "Occ10": [-9.116059220637245, -8.757494786994158, -8.643615136482182, -8.199851853196801, -8.057808418149603, -7.526887065428175, -7.328135101906196, -7.232051697854155, -7.09893359742295, -5.716323073524851], "dipole": [1.5101011168215999, 1.0412816589627998, -0.087859263109]}


unique_id: 850811fca4a07922ae9d9ac1d7914015
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05635188636041502, "SMILES": "c1(nccc2c1nsn2)c1cc2c(c(c3c(c2c2cc(c(c(c2)F)F)F)n(cc3)C)c2cc(c(c(c2)F)F)F)n1C\t\n", "E_homo_TB": -5.357268834933325, "DeltaU": 0.27864459288952137, "E_lumo_TB": -3.665128795008049, "Name": "A4---S-D10-F_F_F_F_F_F_H_H-NCH3_NCH3-p1", "InChI": "InChI=1S/C29H15F6N5S/c1-39-6-4-14-22(12-7-16(30)24(34)17(31)8-12)29-15(23(28(14)39)13-9-18(32)25(35)19(33)10-13)11-21(40(29)2)27-26-20(3-5-36-27)37-41-38-26/h3-11H,1-2H3\n", "D_homo": -0.027020906322197114, "E_homo": -5.411310647577719, "KS_gap": 2.2494292257043185, "E_gap": 1.6921400399252757, "Energy": -64919.60407775695, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2n(C)ccc2c(c2c1cc(n2C)c1nccc2c1nsn2)c1cc(F)c(c(c1)F)F\t\n", "E_lumo": -3.1618814218734004, "Unit": "Monomer", "fold": 1, "D_lumo": 0.25162368656732426, "dip": 1.8331743536237728}

data:
  {"Val10": [-3.1618814218734004, -1.6868610310365497, -1.097816157767072, -0.9963993220542553, -0.9486433395814907, -0.8952818115877067, -0.573507171849564, -0.34912208269263173, -0.29118904184675387, 0.12041038315782505], "Occ10": [-8.169184621147338, -7.656195571815967, -7.638562593672178, -7.567404819218456, -7.516601161510963, -7.444191663300122, -7.291807901563666, -6.924726304094952, -6.11589506590666, -5.411310647577719], "dipole": [1.1797084503926, 0.49281150670199997, -1.3137553051151998]}


unique_id: 39222c246b91133a3fc41a4dfeb37d51
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06437730768762509, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3F)c2cc(c(c(c2)F)F)F)o1)F\t\n", "E_opt": 2.1377237649285235, "E_homo_TB": -6.050751007764325, "DeltaU": 0.49032196477307366, "KS_gap": 2.8735223641731813, "Name": "A4---S-D10-F_F_F_F_F_F_F_F-O_O-p1", "InChI": "InChI=1S/C27H7F8N3O2S/c28-10-3-8(4-11(29)20(10)33)16-18-14(32)7-39-25(18)17(9-5-12(30)21(34)13(31)6-9)19-22(35)27(40-26(16)19)24-23-15(1-2-36-24)37-41-38-23/h1-7H\n", "D_homo": -0.1554042255851611, "E_homo": -6.361559458934647, "E_lumo_TB": -4.157872573137292, "E_gap": 1.892878434627034, "Energy": -69263.06366694461, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2c(F)coc2c(c2c1oc(c2F)c1nccc2c1nsn2)c1cc(F)c(c(c1)F)F\t\n", "E_lumo": -3.488037094761466, "V_oc": 2.2507510077643254, "Unit": "Monomer", "fold": 3, "D_lumo": 0.33491773918791257, "dip": 0.9421528374771282}

data:
  {"Val10": [-3.488037094761466, -2.442874968951545, -1.4182574395900207, -1.0727272598526054, -0.9883447517910426, -0.9061935773834779, -0.8516075370185971, -0.724067770722388, -0.530377125000942, -0.20351395607624262], "Occ10": [-8.439448107141354, -8.228777556540702, -8.018705656432587, -7.841668378958055, -7.727271712111615, -7.648413115412998, -7.5630509974545586, -7.4995940452457335, -7.000809339419082, -6.361559458934647], "dipole": [0.132843083817, 0.620034790113, 0.6968224618205999]}


unique_id: 8c4de314d4aa34816a86b7cf00e411dc
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0626907902012538, "SMILES": "c1(nccc2c1nsn2)c1cc2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3)c2cc(c(c(c2)F)F)F)o1\t\n", "E_homo_TB": -5.855073930863099, "DeltaU": 0.46531470101668093, "E_lumo_TB": -4.072020650230412, "Name": "A4---S-D10-F_F_F_F_F_F_H_H-O_O-p1", "InChI": "InChI=1S/C27H9F6N3O2S/c28-14-5-10(6-15(29)22(14)32)20-12-2-4-37-26(12)21(11-7-16(30)23(33)17(31)8-11)13-9-19(38-27(13)20)25-24-18(1-3-34-25)35-39-36-24/h1-9H\n", "D_homo": -0.15975804734906074, "E_homo": -6.17459002556122, "KS_gap": 2.713682682666048, "E_gap": 1.7830532806326862, "Energy": -63860.97254444061, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2cc(oc2c(c2c1occ2)c1cc(F)c(c(c1)F)F)c1nccc2c1nsn2\t\n", "E_lumo": -3.460907342895172, "Unit": "Monomer", "fold": 0, "D_lumo": 0.3055566536676202, "dip": 0.5911944232726531}

data:
  {"Val10": [-3.460907342895172, -2.259497438533334, -1.3883793377352653, -0.9755826117456144, -0.9649973825821356, -0.8910096239818811, -0.7546805799998012, -0.562840308528012, -0.5497788432363158, 0.061361675484948135], "Occ10": [-8.405188972136676, -8.32203097644621, -7.846049412107978, -7.7954634454886795, -7.708332587438655, -7.626045356100969, -7.547785409894889, -7.424626676748602, -6.755553117181461, -6.17459002556122], "dipole": [-0.1605498944392, 0.5463322897002, 0.15892012690399998]}


unique_id: 1a59bac1652ee938e666bfc595536eb9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05698981427862777, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)n(cc3F)C)c2cc(c(c(c2)F)F)F)n1C)F\t\n", "E_opt": 1.8434380673716078, "E_homo_TB": -5.479665649270928, "DeltaU": 0.2706444453983572, "KS_gap": 2.2583273489342868, "Name": "A4---S-D10-F_F_F_F_F_F_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C29H13F8N5S/c1-41-9-16(34)20-18(10-5-12(30)22(35)13(31)6-10)28-21(19(27(20)41)11-7-14(32)23(36)15(33)8-11)24(37)29(42(28)2)26-25-17(3-4-38-26)39-43-40-25/h3-9H,1-2H3\n", "D_homo": -0.008408318281530214, "E_homo": -5.496482285833989, "E_lumo_TB": -3.762627191133356, "E_gap": 1.7170384581375724, "Energy": -70321.8303564942, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2n(C)cc(c2c(c2c1c(F)c(n2C)c1nccc2c1nsn2)c1cc(F)c(c(c1)F)F)F\t\n", "E_lumo": -3.238154936899702, "V_oc": 1.6796656492709283, "Unit": "Monomer", "fold": 3, "D_lumo": 0.262236127116827, "dip": 1.4317187035889178}

data:
  {"Val10": [-3.238154936899702, -1.7945092741489468, -1.1137620299773514, -1.0711762108492164, -0.9904672399009433, -0.8992818853332887, -0.6960400431172897, -0.5426494600979316, -0.35206091238326337, 0.12626083115306402], "Occ10": [-8.23802942778899, -7.838457435407179, -7.6616650604068655, -7.5913236275338765, -7.51115888430609, -7.491893223000838, -7.343074152833574, -6.879990785470891, -6.412852921590579, -5.496482285833989], "dipole": [1.0443937727652, 0.8285667488417999, -0.5220509901622]}


unique_id: ef46ce7087724043fa7a43cbcaf2886b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.058061475115237494, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3F)c2cc(c(c(c2)F)F)F)s1)F\t\n", "E_opt": 2.1422163647657726, "E_homo_TB": -6.0140428480174535, "DeltaU": 0.4429741530906748, "KS_gap": 2.7930582956991272, "Name": "A4---S-D10-F_F_F_F_F_F_F_F-S_S-p1", "InChI": "InChI=1S/C27H7F8N3S3/c28-10-3-8(4-11(29)20(10)33)16-18-14(32)7-39-25(18)17(9-5-12(30)21(34)13(31)6-9)19-22(35)27(40-26(16)19)24-23-15(1-2-36-24)37-41-38-23/h1-7H\n", "D_homo": -0.11083197527724753, "E_homo": -6.2357067985719485, "E_lumo_TB": -4.106932858499675, "E_gap": 1.9071099895177777, "Energy": -86840.33840555222, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2c(F)csc2c(c2c1sc(c2F)c1nccc2c1nsn2)c1cc(F)c(c(c1)F)F\t\n", "E_lumo": -3.4426485028728213, "V_oc": 2.2140428480174537, "Unit": "Monomer", "fold": 4, "D_lumo": 0.33214217781342725, "dip": 1.0084340806012684}

data:
  {"Val10": [-3.4426485028728213, -2.2769671483609777, -1.4506389889590179, -1.148864717948785, -1.1127279973084252, -1.073353121731166, -1.0344136283302963, -0.8555531879921304, -0.7906268209379903, -0.4873831350824417], "Occ10": [-8.393161539513907, -8.028420121243286, -7.886676011442358, -7.7112714171292875, -7.645800822354659, -7.575377755323598, -7.540057376263968, -7.386176988296171, -6.966876741046696, -6.2357067985719485], "dipole": [0.39899642436579996, 0.6828975063595999, 0.6256134142338]}


unique_id: 3f9a1aa543444108145bea7ba0c0c2b0
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05906326034687583, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3C)c2cc(c(c(c2)F)F)F)s1)C\t\n", "Energy": -83578.07857527377, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2c(C)csc2c(c2c1sc(c2C)c1nccc2c1nsn2)c1cc(F)c(c(c1)F)F\t\n", "Name": "A4---S-D10-F_F_F_F_F_F_CH3_CH3-S_S-p1", "E_lumo": -3.345775968626074, "InChI": "InChI=1S/C29H13F6N3S3/c1-10-9-39-28-19(10)21(12-5-14(30)23(34)15(31)6-12)29-20(22(28)13-7-16(32)24(35)17(33)8-13)11(2)27(40-29)26-25-18(3-4-36-26)37-41-38-25/h3-9H,1-2H3\n", "E_homo": -5.907619117276153, "fold": 3, "KS_gap": 2.5618431486500786, "Unit": "Monomer", "dip": 0.46793526370506205}

data:
  {"Val10": [-3.345775968626074, -1.9086882499071915, -1.2094372632390264, -1.145980311030202, -1.0800471226931603, -1.0218147566010143, -0.9074725125266231, -0.7369115449258894, -0.6605291843554905, -0.4887164929976357], "Occ10": [-8.336153685792857, -7.852607356139851, -7.687189340497722, -7.661066409914329, -7.572248445930795, -7.495757239816298, -7.491675531912644, -7.072565764365338, -6.643197304286848, -5.907619117276153], "dipole": [0.1434340310498, 0.2965427098994, 0.33234396483319995]}


unique_id: d3410681b794c4649c55c0a37926bea0
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05732495881532857, "SMILES": "c1(nccc2c1nsn2)c1cc2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3)c2cc(c(c(c2)F)F)F)s1\t\n", "Energy": -81438.07797924665, "CAN_SMILES": "Fc1c(F)cc(cc1F)c1c2cc(sc2c(c2c1scc2)c1cc(F)c(c(c1)F)F)c1nccc2c1nsn2\t\n", "Name": "A4---S-D10-F_F_F_F_F_F_H_H-S_S-p1", "E_lumo": -3.4459138691957456, "InChI": "InChI=1S/C27H9F6N3S3/c28-14-5-10(6-15(29)22(14)32)20-12-2-4-37-26(12)21(11-7-16(30)23(33)17(31)8-11)13-9-19(38-27(13)20)25-24-18(1-3-34-25)35-39-36-24/h1-9H\n", "E_homo": -6.062397480982753, "fold": 4, "KS_gap": 2.6164836117870074, "Unit": "Monomer", "dip": 0.6320713323147459}

data:
  {"Val10": [-3.4459138691957456, -2.1053449367052934, -1.502748793195681, -1.1338712442493586, -1.0700605440222175, -1.0564276396240095, -0.7876607798613342, -0.725918144972045, -0.5927456217687916, -0.541860329903225], "Occ10": [-8.382794001438622, -7.904227355428074, -7.825477604273556, -7.722509719557351, -7.646290627303099, -7.557799199951855, -7.520954983274863, -7.382068069006492, -6.659796249761712, -6.062397480982753], "dipole": [0.047087623872199995, 0.596282173743, 0.2043146937656]}


unique_id: d789e80cf35144c361e4e3d3b1c974c7
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06854406316723545, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3SC)c2cc(c(c(c2)F)F)F)s1)SC\t\n", "E_homo_TB": -5.880679845112029, "DeltaU": 0.15632941270999012, "E_lumo_TB": -3.719007339336296, "Name": "A4---S-D10-F_F_F_F_F_F_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C29H13F6N3S5/c1-39-17-9-41-26-19(11-7-14(32)23(35)15(33)8-11)21-27(18(20(17)26)10-5-12(30)22(34)13(31)6-10)42-29(28(21)40-2)25-24-16(3-4-36-25)37-43-38-24/h3-9H,1-2H3\n", "D_homo": 0.03559249291987232, "E_homo": -5.809494859272284, "KS_gap": 2.4743313311957134, "E_gap": 2.161672505775733, "Energy": -105249.29324712847, "CAN_SMILES": "CSc1csc2c1c(c1cc(F)c(c(c1)F)F)c1sc(c(c1c2c1cc(F)c(c(c1)F)F)SC)c1nccc2c1nsn2\t\n", "E_lumo": -3.335163528076571, "Unit": "Monomer", "fold": 4, "D_lumo": 0.19192190562986244, "dip": 1.863621688974449}

data:
  {"Val10": [-3.335163528076571, -1.9770976743724509, -1.2066072790924922, -1.1066598582249914, -1.0168622843445796, -0.9560176251940943, -0.8937579739703421, -0.8002596515906163, -0.7017816455684313, -0.5505951848170467], "Occ10": [-7.889233881728649, -7.637093178826862, -7.558642752918611, -7.509771103618847, -7.452872095441896, -7.416599317871414, -6.882820769617427, -6.724015120779218, -6.467711075815704, -5.809494859272284], "dipole": [1.7283473745877997, -0.581440918849, -0.384483563055]}


unique_id: 7edc3d253fd45e4d9b9afc8cfa0b9b72
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06764730333803258, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3OC)c2cc(c(c(c2)F)F)F)s1)OC\t\n", "E_homo_TB": -5.770119983695026, "DeltaU": 0.2693655102552106, "E_lumo_TB": -3.791171935072917, "Name": "A4---S-D10-F_F_F_F_F_F_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C29H13F6N3O2S3/c1-39-17-9-41-27-19(11-7-14(32)23(35)15(33)8-11)21-26(40-2)29(25-24-16(3-4-36-25)37-43-38-24)42-28(21)18(20(17)27)10-5-12(30)22(34)13(31)6-10/h3-9H,1-2H3\n", "D_homo": -0.019292872691275775, "E_homo": -5.808705729077578, "KS_gap": 2.51767906913253, "E_gap": 1.978948048622109, "Energy": -87672.19577165284, "CAN_SMILES": "COc1csc2c1c(c1cc(F)c(c(c1)F)F)c1sc(c(c1c2c1cc(F)c(c(c1)F)F)OC)c1nccc2c1nsn2\t\n", "E_lumo": -3.2910266599450475, "Unit": "Monomer", "fold": 2, "D_lumo": 0.25007263756393483, "dip": 2.034814727443186}

data:
  {"Val10": [-3.2910266599450475, -2.036853878081961, -1.257111611553718, -0.9869025483317512, -0.9582761702341168, -0.8434985439833358, -0.7222718192447798, -0.6407737181017998, -0.5875210356521131, -0.45717849659539406], "Occ10": [-8.145701195008309, -7.792769518272267, -7.636249625860107, -7.524465252072006, -7.446205305865926, -7.340815607793552, -7.291127616913057, -6.808588108542953, -6.606543567312025, -5.808705729077578], "dipole": [1.5443765616316, -0.3614253516922, -1.2746543555241998]}


unique_id: 591c4804b937c368d1b2932854a39718
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07058860300272826, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)n(cc3SC)C)c2cc(c(c(c2)F)F)F)n1C)SC\t\n", "E_opt": 2.016782759761554, "Energy": -88730.97465462452, "CAN_SMILES": "CSc1cn(c2c1c(c1cc(F)c(c(c1)F)F)c1c(c2c2cc(F)c(c(c2)F)F)c(c(n1C)c1nccc2c1nsn2)SC)C\t\n", "Name": "A4---S-D10-F_F_F_F_F_F_SCH3_SCH3-NCH3_NCH3-p1", "E_lumo": -3.2828632441377374, "InChI": "InChI=1S/C31H19F6N5S3/c1-41-11-19(43-3)22-20(12-7-14(32)24(36)15(33)8-12)29-23(21(28(22)41)13-9-16(34)25(37)17(35)10-13)31(44-4)30(42(29)2)27-26-18(5-6-38-27)39-45-40-26/h5-11H,1-4H3\n", "E_homo": -5.11584941812514, "fold": 3, "KS_gap": 1.8329861739874023, "Unit": "Monomer", "dip": 1.3453181449527274}

data:
  {"Val10": [-3.2828632441377374, -1.4290059370696457, -0.9811065231085608, -0.9568611781608498, -0.9242075149316091, -0.8353895509480744, -0.7814021610757297, -0.6492092477693537, -0.48278441084432366, 0.1795951477608238], "Occ10": [-7.619950005631511, -7.531132041647976, -7.492138125475058, -7.39096619223646, -7.370203904699867, -7.292542608986324, -6.290619375569122, -6.19652240269686, -6.09352730659463, -5.11584941812514], "dipole": [1.157133679119, -0.2989675355834, -0.617690029428]}


unique_id: cac85af8a7c85ee01002ed4b8ce04126
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.041973678911326244, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3s1)C)c(cs4)F)C)F)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -69732.8359467401, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1c(C)c(c(n1C)c1sc2c(c1F)c(C)c1c(c2C)c(F)cs1)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-CH3_CH3_F_F-S_S-p1", "E_lumo": -2.090732422410208, "InChI": "InChI=1S/C32H30F2N6S2/c1-13-11-38(7)27(14(13)2)19-10-35-26(25-24(19)36-40(9)37-25)28-15(3)16(4)29(39(28)8)32-23(34)22-18(6)30-21(20(33)12-41-30)17(5)31(22)42-32/h10-12H,1-9H3\n", "E_homo": -5.154081415489375, "fold": 3, "KS_gap": 3.063348993079167, "Unit": "Monomer", "dip": 3.5881501027149247}

data:
  {"Val10": [-2.090732422410208, -1.5787229829757143, -0.43233450115514677, -0.2988898640916498, -0.12449209106148014, 0.05442277204873449, 0.21752781987879172, 0.22133741392220319, 0.6402294903813125, 0.8333486969962468], "Occ10": [-7.734754843268316, -7.212187386056367, -7.1481045719689815, -6.953298259420538, -6.720804177228344, -6.191461084896328, -6.007702595073776, -5.85782228085156, -5.556592237561815, -5.154081415489375], "dipole": [1.4167356693527997, -2.961454349996, 1.4482642492606]}


unique_id: 724a59487f4ded3f1dc9a843af049be2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07279096216497426, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3SC)c2cc(c(c(c2)F)F)F)o1)SC\t\n", "E_opt": 2.2935252767638303, "E_homo_TB": -6.038233770193116, "DeltaU": 0.18707827891752515, "KS_gap": 2.6002928371025096, "Name": "A4---S-D10-F_F_F_F_F_F_SCH3_SCH3-O_O-p1", "InChI": "InChI=1S/C29H13F6N3O2S3/c1-41-17-9-39-26-19(11-7-14(32)23(35)15(33)8-11)21-27(18(20(17)26)10-5-12(30)22(34)13(31)6-10)40-28(29(21)42-2)25-24-16(3-4-36-25)37-43-38-24/h3-9H,1-2H3\n", "D_homo": 0.027020906322197114, "E_homo": -5.984191957548722, "E_lumo_TB": -3.812097490925657, "E_gap": 2.2261362792674593, "Energy": -87672.36889049073, "CAN_SMILES": "CSc1coc2c1c(c1cc(F)c(c(c1)F)F)c1oc(c(c1c2c1cc(F)c(c(c1)F)F)SC)c1nccc2c1nsn2\t\n", "E_lumo": -3.3838991204462125, "V_oc": 2.2382337701931165, "Unit": "Monomer", "fold": 2, "D_lumo": 0.21409918523972227, "dip": 1.3211886442003422}

data:
  {"Val10": [-3.3838991204462125, -2.044309797852638, -1.1737359247750567, -0.9615687479430652, -0.8985743892966552, -0.8432264301230922, -0.7936744961727193, -0.660202647723198, -0.541941964061298, -0.10424681985935091], "Occ10": [-7.941534165667482, -7.719843003726962, -7.6663182074170315, -7.52623399216359, -7.447103281604729, -7.382775565043126, -6.876534939445797, -6.7826556576617305, -6.49497688461212, -5.984191957548722], "dipole": [1.209139073152, -0.19458006076019999, -0.49564174087299995]}


unique_id: ae26ecf146b1263b4c2a9785524ced76
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06134814012273627, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)scc3C)c2ccccc2)s1)C\t\n", "E_homo_TB": -5.331336384052102, "DeltaU": 0.10623325103912995, "E_lumo_TB": -3.1893649217580107, "Name": "A4---S-D10-H_H_H_H_H_H_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C29H19N3S3/c1-16-15-33-28-21(16)23(18-9-5-3-6-10-18)29-22(24(28)19-11-7-4-8-12-19)17(2)27(34-29)26-25-20(13-14-30-26)31-35-32-25/h3-15H,1-2H3\n", "D_homo": -0.04631377901347378, "E_homo": -5.42396394207905, "KS_gap": 2.3544379643723516, "E_gap": 2.1419714622940917, "Energy": -67370.06708864289, "CAN_SMILES": "Cc1csc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(s1)c1nccc2c1nsn2)C\t\n", "E_lumo": -3.0695259777066983, "Unit": "Monomer", "fold": 0, "D_lumo": 0.05991947202565617, "dip": 0.4567545572844711}

data:
  {"Val10": [-3.0695259777066983, -1.4686257151211244, -0.6671959739314605, -0.620038641951232, -0.5779698391575602, -0.5389215002125932, -0.5044718855057443, -0.39861959387095575, -0.26653552610867715, -0.1742889274860722], "Occ10": [-7.933860554808611, -7.543594856447137, -7.299046130246148, -7.174064234236228, -7.139505773985282, -7.039449507573684, -7.0321296447331285, -6.625428269212937, -6.2013388180231725, -5.42396394207905], "dipole": [0.23729130636959997, 0.1643622592646, -0.35398108600739997]}


unique_id: cad02b7b88ec0526a4d35b6ec7a5d26e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07236443134626082, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3OC)c2cc(c(c(c2)F)F)F)o1)OC\t\n", "E_opt": 2.0776627937011654, "E_homo_TB": -5.736894881359274, "DeltaU": 0.35440109158135824, "KS_gap": 2.668185245233306, "Name": "A4---S-D10-F_F_F_F_F_F_OCH3_OCH3-O_O-p1", "InChI": "InChI=1S/C29H13F6N3O4S/c1-39-17-9-41-26-19(11-7-14(32)23(35)15(33)8-11)21-27(18(20(17)26)10-5-12(30)22(34)13(31)6-10)42-29(28(21)40-2)25-24-16(3-4-36-25)37-43-38-24/h3-9H,1-2H3\n", "D_homo": -0.1192130821727524, "E_homo": -5.975321045704779, "E_lumo_TB": -3.7775118192886845, "E_gap": 1.9593830620705894, "Energy": -70095.1557530188, "CAN_SMILES": "COc1coc2c1c(c1cc(F)c(c(c1)F)F)c1oc(c(c1c2c1cc(F)c(c(c1)F)F)OC)c1nccc2c1nsn2\t\n", "E_lumo": -3.307135800471473, "V_oc": 1.936894881359274, "Unit": "Monomer", "fold": 3, "D_lumo": 0.23518800940860585, "dip": 1.9547266268428425}

data:
  {"Val10": [-3.307135800471473, -2.145400096933162, -1.1497082709155404, -0.9115814318163027, -0.8883429081514931, -0.6781077397272317, -0.6676585674938746, -0.491410420214048, -0.41736823884174473, 0.06574270863487126], "Occ10": [-8.19898108884402, -7.779163825260083, -7.759979798112904, -7.567023859814117, -7.490777556173839, -7.37053044133216, -7.3225567677712, -7.020374325970603, -6.689919254090687, -5.975321045704779], "dipole": [1.2733672153498, 0.0157588252, -1.4829847537951997]}


unique_id: ce23525791e138df1c59b8879a78ced6
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06521830856355258, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)occ3F)c2ccccc2)o1)F\t\n", "E_homo_TB": -5.468264078526718, "DeltaU": 0.37897297316136314, "E_lumo_TB": -3.572283545892907, "Name": "A4---S-D10-H_H_H_H_H_H_F_F-O_O-p1", "InChI": "InChI=1S/C27H13F2N3O2S/c28-16-13-33-25-19(15-9-5-2-6-10-15)21-22(29)27(24-23-17(11-12-30-24)31-35-32-23)34-26(21)18(20(16)25)14-7-3-1-4-8-14/h1-13H\n", "D_homo": -0.1926021902804722, "E_homo": -5.8534684590876624, "KS_gap": 2.6539264789565373, "E_gap": 1.895980532633811, "Energy": -53055.05699400791, "CAN_SMILES": "Fc1coc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(o1)c1nccc2c1nsn2)F\t\n", "E_lumo": -3.199541980131125, "Unit": "Monomer", "fold": 0, "D_lumo": 0.18637078288089093, "dip": 0.6139703246402091}

data:
  {"Val10": [-3.199541980131125, -1.9235184552904718, -0.9654055533725011, -0.5750854322389773, -0.5141047161583703, -0.4666480589318739, -0.38993916172918264, -0.32566586793962715, -0.2744812508277924, 0.3051756942632786], "Occ10": [-8.178436492395623, -7.859301357101845, -7.6986181226279555, -7.392598875397922, -7.324243873704711, -7.151043401659614, -7.060402274812446, -7.03749028777993, -6.541317875011617, -5.8534684590876624], "dipole": [0.32415827184019996, 0.5154048327214, -0.0789862819976]}


unique_id: e3fb075a9c324cba00094f920c5b9b73
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.060828027622173535, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)scc3F)c2ccccc2)s1)F\t\n", "E_opt": 2.0600352578330785, "E_homo_TB": -5.455529149867315, "DeltaU": 0.3297475758432822, "KS_gap": 2.5858708025095947, "Name": "A4---S-D10-H_H_H_H_H_H_F_F-S_S-p1", "InChI": "InChI=1S/C27H13F2N3S3/c28-16-13-33-25-19(15-9-5-2-6-10-15)21-22(29)27(24-23-17(11-12-30-24)31-35-32-23)34-26(21)18(20(16)25)14-7-3-1-4-8-14/h1-13H\n", "D_homo": -0.14400265484095165, "E_homo": -5.743534459549219, "E_lumo_TB": -3.529153499044285, "E_gap": 1.9263756508230303, "Energy": -70632.34256274714, "CAN_SMILES": "Fc1csc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(s1)c1nccc2c1nsn2)F\t\n", "E_lumo": -3.157663657039624, "V_oc": 1.6555291498673153, "Unit": "Monomer", "fold": 3, "D_lumo": 0.18574492100233053, "dip": 0.6619756604848712}

data:
  {"Val10": [-3.157663657039624, -1.8412584353388095, -0.9461126806812247, -0.7231970063696083, -0.5735343832355884, -0.5543503560884095, -0.5515475833278997, -0.43154537096044016, -0.3690680286484929, -0.2684675345164072], "Occ10": [-8.134136355947955, -7.720550499763596, -7.527594561464808, -7.220269167705605, -7.165438224866504, -7.122689137422223, -7.075722285144165, -6.928699166454509, -6.549481290818927, -5.743534459549219], "dipole": [0.39776138998439997, 0.521592967533, -0.0890978559348]}


unique_id: 48f437b4e1017a8ad41d431e92e546d4
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06058500290536924, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)n(cc3C)C)c2ccccc2)n1C)C\t\n", "E_homo_TB": -4.642452935459223, "DeltaU": 0.0863961506273645, "E_lumo_TB": -3.0095248715229674, "Name": "A4---S-D10-H_H_H_CH3_H_H_H_CH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C31H25N5S/c1-18-17-35(3)30-23(18)25(20-11-7-5-8-12-20)31-24(26(30)21-13-9-6-10-14-21)19(2)29(36(31)4)28-27-22(15-16-32-28)33-37-34-27/h5-17H,1-4H3\n", "D_homo": -0.02919781720414516, "E_homo": -4.700848569867514, "KS_gap": 1.805720365190985, "E_gap": 1.632928063936256, "Energy": -50851.63796621002, "CAN_SMILES": "Cc1cn(c2c1c(c1ccccc1)c1n(C)c(c(c1c2c1ccccc1)C)c1nccc2c1nsn2)C\t\n", "E_lumo": -2.8951282046765288, "Unit": "Monomer", "fold": 1, "D_lumo": 0.05719833342321934, "dip": 1.6153027225831724}

data:
  {"Val10": [-2.8951282046765288, -1.0098145353642682, -0.5447175254357836, -0.5360643046800346, -0.46368201785521784, -0.4255316546490549, -0.33641436541925224, -0.12304988760218867, -0.04538859188864456, 0.9157447738780309], "Occ10": [-7.538805652506848, -7.379700678422373, -7.17226828275862, -7.091178352406006, -7.044129865969875, -6.9529445114022215, -6.8402893732613395, -6.096928729847676, -5.563340661295858, -4.700848569867514], "dipole": [0.360556837084, 0.40802063936419997, -1.5207632329424]}


unique_id: 6466ad5227577116e97b0747031b206a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.057680662276367214, "SMILES": "c1(nccc2c1nsn2)c1cc2c(c(c3c(c2c2ccccc2)n(cc3)C)c2ccccc2)n1C\t\n", "E_homo_TB": -4.7573394072541015, "DeltaU": 0.2169019580002307, "E_lumo_TB": -3.1276494982547467, "Name": "A4---S-D10-H_H_H_H_H_H_H_H-NCH3_NCH3-p1", "InChI": "InChI=1S/C29H21N5S/c1-33-16-14-20-24(18-9-5-3-6-10-18)29-21(25(28(20)33)19-11-7-4-8-12-19)17-23(34(29)2)27-26-22(13-15-30-27)31-35-32-26/h3-17H,1-2H3\n", "D_homo": -0.08204232886346663, "E_homo": -4.921424064981035, "KS_gap": 2.0634938249998163, "E_gap": 1.6296899089993548, "Energy": -48711.55330060578, "CAN_SMILES": "Cn1c(cc2c1c(c1ccccc1)c1c(c2c2ccccc2)n(cc1)C)c1nccc2c1nsn2\t\n", "E_lumo": -2.8579302399812185, "Unit": "Monomer", "fold": 2, "D_lumo": 0.13485962913676408, "dip": 2.29011806957981}

data:
  {"Val10": [-2.8579302399812185, -1.2229341107071128, -0.5891809301995996, -0.4914920543721212, -0.4401169575581158, -0.3940752924048864, -0.2735832750889883, -0.1005188599740126, 0.12533564402823552, 0.9000438041419709], "Occ10": [-7.877832310984439, -7.3224751336131275, -7.218337159297874, -7.144376612083644, -7.0362113526367835, -6.9944418750893815, -6.825105419859743, -6.4893713390911, -5.665138456413016, -4.921424064981035], "dipole": [0.442519249473, 0.46103561490839995, -2.1991506651996]}


unique_id: bbe3cea796c4dbb2c45ecacf88090e7d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07390481917736806, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)occ3OC)c2ccccc2)o1)OC\t\n", "E_homo_TB": -5.382167253145621, "DeltaU": 0.18862932792091414, "E_lumo_TB": -3.2903735866804626, "Name": "A4---S-D10-H_H_H_H_H_H_OCH3_OCH3-O_O-p1", "InChI": "InChI=1S/C29H19N3O4S/c1-33-19-15-35-26-21(17-11-7-4-8-12-17)23-27(20(22(19)26)16-9-5-3-6-10-16)36-29(28(23)34-2)25-24-18(13-14-30-25)31-37-32-24/h3-15H,1-2H3\n", "D_homo": -0.05134788542798141, "E_homo": -5.484863024001584, "KS_gap": 2.4690523223069865, "E_gap": 2.091793666465158, "Energy": -53887.0863142991, "CAN_SMILES": "COc1coc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(o1)c1nccc2c1nsn2)OC\t\n", "E_lumo": -3.015810701694597, "Unit": "Monomer", "fold": 2, "D_lumo": 0.13728144249293273, "dip": 2.566273489458271}

data:
  {"Val10": [-3.015810701694597, -1.6286014535583795, -0.7116865900813009, -0.4109463517399941, -0.3920072270670345, -0.36762582518920145, -0.24686169401305963, -0.1576627706251838, 0.008898123229968089, 0.5524999818387525], "Occ10": [-7.7949464291542165, -7.462722617182716, -7.42579676634765, -7.117736665165789, -7.031585417012643, -6.893650901255124, -6.827989826778325, -6.574706245663516, -6.230754326315514, -5.484863024001584], "dipole": [1.076376054334, 0.06920335581819999, -2.3286015348049998]}


unique_id: 4fcfcf0927d5506ef794e882861b9ad2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06304860055842716, "SMILES": "c1(nccc2c1nsn2)c1cc2c(c(c3c(c2c2ccccc2)occ3)c2ccccc2)o1\t\n", "E_opt": 1.8963805400126148, "E_homo_TB": -5.280206189712318, "DeltaU": 0.35453714851148055, "KS_gap": 2.4999916682166914, "Name": "A4---S-D10-H_H_H_H_H_H_H_H-O_O-p1", "InChI": "InChI=1S/C27H15N3O2S/c1-3-7-16(8-4-1)22-18-12-14-31-26(18)23(17-9-5-2-6-10-17)19-15-21(32-27(19)22)25-24-20(11-13-28-25)29-33-30-24/h1-15H\n", "D_homo": -0.1915137348394964, "E_homo": -5.66323365939131, "E_lumo_TB": -3.4892888185185873, "E_gap": 1.7909173711937303, "Energy": -47652.943003055094, "CAN_SMILES": "c1ccc(cc1)c1c2cc(oc2c(c2c1occ2)c1ccccc1)c1nccc2c1nsn2\t\n", "E_lumo": -3.163241991174619, "V_oc": 1.4802061897123175, "Unit": "Monomer", "fold": 2, "D_lumo": 0.16302341367198414, "dip": 0.8228475905863827}

data:
  {"Val10": [-3.163241991174619, -1.7387803555710424, -0.9333777520218207, -0.4797639469956189, -0.44939604019242496, -0.41674237696318434, -0.37061907765188185, -0.33554360106647246, -0.10206990897740154, 0.5787861807382912], "Occ10": [-8.131007046555151, -7.924091667225863, -7.52000258476401, -7.3497681537955675, -7.32018937718708, -7.130471593825193, -7.046524467940019, -6.9688087494544275, -6.279789243931424, -5.66323365939131], "dipole": [-0.012052197008199999, 0.3862630394296, -0.7264528658156]}


unique_id: bc414e49a951981334c0e2291e7905f9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06994792841642836, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)scc3SC)c2ccccc2)s1)SC\t\n", "E_homo_TB": -5.3115809177984135, "DeltaU": 0.05281730027329701, "E_lumo_TB": -3.142887874428393, "Name": "A4---S-D10-H_H_H_H_H_H_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C29H19N3S5/c1-33-19-15-35-26-21(17-11-7-4-8-12-17)23-27(20(22(19)26)16-9-5-3-6-10-16)36-29(28(23)34-2)25-24-18(13-14-30-25)31-37-32-24/h3-15H,1-2H3\n", "D_homo": -0.018122783092228367, "E_homo": -5.34782648398287, "KS_gap": 2.2743276439166147, "E_gap": 2.1686930433700207, "Energy": -89041.25174089652, "CAN_SMILES": "CSc1csc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(s1)c1nccc2c1nsn2)SC\t\n", "E_lumo": -3.0734988400662555, "Unit": "Monomer", "fold": 3, "D_lumo": 0.03469451718106864, "dip": 1.676915862154258}

data:
  {"Val10": [-3.0734988400662555, -1.5159735268035235, -0.7197683717305379, -0.6388689210800941, -0.557724567955431, -0.4932880058497293, -0.44136868131523666, -0.4230282071348132, -0.3192711922239009, -0.24468478313111025], "Occ10": [-7.525499284740932, -7.302093805480877, -7.1824181297457095, -7.0546062495892565, -6.9863328820541195, -6.962903878687139, -6.430431476962321, -6.26487740439007, -6.029988720227732, -5.34782648398287], "dipole": [1.1982581127006, -0.5038215878501999, -1.0594282003552]}


unique_id: 1279e2566a5239e353eee1f765bf4e4b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.3847063453603283, "SMILES": "c1(nccc2c1nsn2)c1cc2c([se]1)c1c(C2)cc[se]1\t\n", "E_homo_TB": -4.738808453371506, "DeltaU": 0.6540256630956671, "E_lumo_TB": -3.5951683215394006, "Name": "A4---S-D6-Se_Se-C-p1", "InChI": "InChI=1S/C14H7N3SSe2/c1-3-15-12(11-9(1)16-18-17-11)10-6-8-5-7-2-4-19-13(7)14(8)20-10/h1-4,6H,5H2\n", "D_homo": -0.3893949340086955, "E_homo": -5.517598321388897, "KS_gap": 2.45169145802344, "E_gap": 1.1436401318321057, "Energy": -160642.29617901184, "CAN_SMILES": "c1cc2c([se]1)c1c(C2)cc([se]1)c1nccc2c1nsn2\t\n", "E_lumo": -3.0659068633654574, "Unit": "Monomer", "fold": 4, "D_lumo": 0.2646307290869716, "dip": 2.396701003416993}

data:
  {"Val10": [-3.0659068633654574, -1.760005236670049, -0.6409641978039704, -0.5556292912315547, -0.3787280706871433, -0.24800457222608308, 0.2801956418929095, 0.3233256887415316, 0.9540039826282912, 1.02652232638323], "Occ10": [-9.308443719829523, -9.089310428175292, -8.628240703378413, -8.09952347292496, -7.986106415975397, -7.514288193698892, -7.0694908777445855, -6.877568972114724, -6.6796605615595, -5.517598321388897], "dipole": [1.9682650670992, 1.3622304681288, -0.12015189186439999]}


unique_id: e3b5f669989aef815d78093dc90b4215
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07262859162018995, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)n(cc3SC)C)c2ccccc2)n1C)SC\t\n", "E_homo_TB": -4.631024153328988, "DeltaU": 0.07167479078818362, "E_lumo_TB": -3.11309140673171, "Name": "A4---S-D10-H_H_H_H_H_H_SCH3_SCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C31H25N5S3/c1-35-17-21(37-3)24-22(18-11-7-5-8-12-18)29-25(23(28(24)35)19-13-9-6-10-14-19)31(38-4)30(36(29)2)27-26-20(15-16-32-27)33-39-34-26/h5-17H,1-4H3\n", "D_homo": -0.014449245978939373, "E_homo": -4.6599226452868665, "KS_gap": 1.661282328173645, "E_gap": 1.5179327465972778, "Energy": -72522.88780061775, "CAN_SMILES": "CSc1c(c2nccc3c2nsn3)n(c2c1c(c1ccccc1)c1n(C)cc(c1c2c1ccccc1)SC)C\t\n", "E_lumo": -2.9986403171132214, "Unit": "Monomer", "fold": 3, "D_lumo": 0.057225544809244244, "dip": 1.7861190887011313}

data:
  {"Val10": [-2.9986403171132214, -1.0298965382502514, -0.5473842412661715, -0.45524648818766394, -0.4470014382222807, -0.3984019027827608, -0.35374801831677416, -0.26631783502048223, -0.22299730846968954, 0.6708422996587257], "Occ10": [-7.258229051209597, -7.1161856161624, -7.0967838979270255, -6.949679145079297, -6.928753589226558, -6.829704144097862, -5.8806526337260046, -5.739888133821953, -5.6349610293119925, -4.6599226452868665], "dipole": [0.8842048062579999, -0.2366614617108, -1.533751809177]}


unique_id: 936bf5b16cb9fbb202b179a2258ac529
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03673465681170221, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3C)C)c2cc(c(c(c2)OC)OC)OC)n1C)C\t\n", "E_homo_TB": -4.585689984212393, "DeltaU": 0.10424681985935091, "E_lumo_TB": -2.987293169141061, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_CH3_CH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C37H37N5O6S/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": -0.03782382657387018, "E_homo": -4.661337637360133, "KS_gap": 1.8068904547900337, "E_gap": 1.598396815071332, "Energy": -69555.39400058059, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2c(C)cn(c2c(c2c1n(C)c(c2C)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)C\t\n", "E_lumo": -2.8544471825700994, "Unit": "Monomer", "fold": 0, "D_lumo": 0.06642299328548074, "dip": 4.804568330323653}

data:
  {"Val10": [-2.8544471825700994, -0.9661130494091347, -0.4268922239502733, -0.3419926995542475, -0.2803589102090557, -0.21328284365899045, -0.07328026256362098, 0.012626083115306401, 0.2481134177701805, 0.5733166921473934], "Occ10": [-7.340733973635477, -7.284215924862867, -7.072266439119071, -6.555277316042118, -6.30082364532826, -6.126344238140017, -6.035430997432606, -5.9389394225902, -5.5081831818244655, -4.661337637360133], "dipole": [0.37840853594039997, 3.1722469376172, -3.5885279973068]}


unique_id: 7babad6b60f1cbeb37dff83155705943
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03406056427984581, "SMILES": "c1(nccc2c1nsn2)c1cc2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3)C)c2cc(c(c(c2)OC)OC)OC)n1C\t\n", "E_opt": 1.6026717238128185, "E_homo_TB": -4.648602708700729, "DeltaU": 0.1923572878062525, "KS_gap": 2.002703588621381, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_H_H-NCH3_NCH3-p1", "InChI": "InChI=1S/C35H33N5O6S/c1-39-12-10-20-28(18-13-24(41-3)34(45-7)25(14-18)42-4)33-21(17-23(40(33)2)31-30-22(9-11-36-31)37-47-38-30)29(32(20)39)19-15-26(43-5)35(46-8)27(16-19)44-6/h9-17H,1-8H3\n", "D_homo": -0.08827373626304791, "E_homo": -4.8251501812268245, "E_lumo_TB": -3.030613695691853, "E_gap": 1.6179890130088759, "Energy": -67415.29858375773, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2c(cc(n2C)c2nccc3c2nsn3)c(c2c1ccn2C)c1cc(OC)c(c(c1)OC)OC\t\n", "E_lumo": -2.8224465926054436, "V_oc": 0.8486027087007286, "Unit": "Monomer", "fold": 3, "D_lumo": 0.10408355154320459, "dip": 2.448008492721945}

data:
  {"Val10": [-2.8224465926054436, -1.1466878070668356, -0.35382965247484727, -0.2409296118597476, -0.18231628636326053, -0.09311736297538471, -0.00503410641450794, 0.07777014125764158, 0.2546985731880774, 0.7554424988084834], "Occ10": [-7.554724313331103, -7.246963537395508, -7.114634567159011, -6.447819552631891, -6.225012723864372, -6.120847538163095, -6.099404965975893, -6.012927181190454, -5.579123265189991, -4.8251501812268245], "dipole": [-0.025128971828999997, 0.22454927949700001, -2.4375585605869996]}


unique_id: e0c7de09f815457d35c5a3cece1e388f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03583878798870661, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)scc3C)c2cc(c(c(c2)OC)OC)OC)s1)C\t\n", "E_opt": 2.0138357666437514, "E_homo_TB": -5.204068731616138, "DeltaU": 0.11126735745363714, "KS_gap": 2.320069983823575, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C35H31N3O6S3/c1-16-15-45-34-25(16)27(18-11-21(39-3)31(43-7)22(12-18)40-4)35-26(28(34)19-13-23(41-5)32(44-8)24(14-19)42-6)17(2)33(46-35)30-29-20(9-10-36-30)37-47-38-29/h9-15H,1-8H3\n", "D_homo": -0.05711669926514684, "E_homo": -5.3183021301464315, "E_lumo_TB": -3.106533462699837, "E_gap": 2.097535268916301, "Energy": -86073.82244000766, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2scc(c2c(c2c1c(C)c(s2)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)C\t\n", "E_lumo": -2.9982321463228563, "V_oc": 1.4040687316161378, "Unit": "Monomer", "fold": 2, "D_lumo": 0.0541506581884903, "dip": 0.8644419286680166}

data:
  {"Val10": [-2.9982321463228563, -1.393086907517481, -0.5456699239466364, -0.4403618600323351, -0.37113609398634484, -0.2623177612749002, -0.17741823687887442, -0.12492747323787, -0.0002993252462680397, 0.08038243431598084], "Occ10": [-7.598480222058285, -7.469525463688809, -7.213112573181196, -6.5682299357897165, -6.253203719785617, -6.188168507187379, -6.166317764209812, -6.102588698140744, -6.061717196332144, -5.3183021301464315], "dipole": [0.5355339359938, 0.284420106527, -0.616091271194]}


unique_id: 30a5d271343155c70a7947ef8846d16a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03473272979024924, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3F)C)c2cc(c(c(c2)OC)OC)OC)n1C)F\t\n", "E_opt": 1.6872474327101372, "E_homo_TB": -4.767353197311069, "DeltaU": 0.18550001852811127, "KS_gap": 2.01821407865527, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C35H31F2N5O6S/c1-41-15-18(36)26-24(16-11-20(43-3)34(47-7)21(12-16)44-4)32-27(25(31(26)41)17-13-22(45-5)35(48-8)23(14-17)46-6)28(37)33(42(32)2)30-29-19(9-10-38-30)39-49-40-29/h9-15H,1-8H3\n", "D_homo": -0.07747081601137307, "E_homo": -4.922294829333815, "E_lumo_TB": -3.1201391557120215, "E_gap": 1.6472140415990473, "Energy": -72817.55695832479, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2c(F)cn(c2c(c2c1n(C)c(c2F)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)C\t\n", "E_lumo": -2.904080750678545, "V_oc": 0.9673531973110687, "Unit": "Monomer", "fold": 2, "D_lumo": 0.1080292025167382, "dip": 1.8139147067827492}

data:
  {"Val10": [-2.904080750678545, -1.2779011104763345, -0.41206201856699315, -0.2886855943325121, -0.2562768335774907, -0.11368917080980635, -0.07208296157854882, 0.03050396373331568, 0.11137620299773514, 0.747850522107685], "Occ10": [-7.536411050536702, -7.445497809829292, -7.212649979618782, -6.37453929006827, -6.232495855021074, -6.1290925881284775, -6.116874675803537, -6.021417133630057, -5.850720109099202, -4.922294829333815], "dipole": [-0.0586141878076, 0.5395628575784, -1.7308156641283998]}


unique_id: 5a5937239d86075a86c647ae1963c1b1
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03697283427941931, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)occ3F)c2cc(c(c(c2)OC)OC)OC)o1)F\t\n", "E_opt": 2.0262659277796047, "E_homo_TB": -5.305512778714979, "DeltaU": 0.2717329008393312, "KS_gap": 2.4681271351821574, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_F_F-O_O-p1", "InChI": "InChI=1S/C33H25F2N3O8S/c1-39-18-9-14(10-19(40-2)29(18)43-5)22-24-16(34)13-45-31(24)23(15-11-20(41-3)30(44-6)21(12-15)42-4)25-26(35)33(46-32(22)25)28-27-17(7-8-36-28)37-47-38-27/h7-13H,1-6H3\n", "D_homo": -0.14212506920527002, "E_homo": -5.589762917125519, "E_lumo_TB": -3.380851445211484, "E_gap": 1.924661333503495, "Energy": -71758.77796106531, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2occ(c2c(c2c1c(F)c(o2)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)F\t\n", "E_lumo": -3.1216357819433616, "V_oc": 1.505512778714979, "Unit": "Monomer", "fold": 0, "D_lumo": 0.1296078316340612, "dip": 0.560013421617972}

data:
  {"Val10": [-3.1216357819433616, -1.8182648141482194, -0.8159878327127005, -0.48822668804919706, -0.33684974759564207, -0.25690269545605116, -0.13559433655942196, 0.05597382105212342, 0.1334174256774726, 0.4997915271095532], "Occ10": [-7.6431613179102955, -7.585663659240808, -7.5723572914748924, -7.173247892655498, -6.81729575207075, -6.26748969744841, -6.187841970555087, -6.142099630648126, -6.083649573467785, -5.589762917125519], "dipole": [0.1531483300872, 0.49471502028139996, -0.2131142184176]}


unique_id: afd17ff6efffcabd394a093d7a7c4417
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03938219238456337, "SMILES": "c1(nccc2c1nsn2)c1cc2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)occ3)c2cc(c(c(c2)OC)OC)OC)o1\t\n", "E_opt": 1.8730168439797126, "E_homo_TB": -5.185592200505592, "DeltaU": 0.2997606284444294, "KS_gap": 2.402792597337652, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_H_H-O_O-p1", "InChI": "InChI=1S/C33H27N3O8S/c1-37-22-11-16(12-23(38-2)32(22)41-5)26-18-8-10-43-30(18)27(17-13-24(39-3)33(42-6)25(14-17)40-4)19-15-21(44-31(19)26)29-28-20(7-9-34-29)35-45-36-28/h7-15H,1-6H3\n", "D_homo": -0.1639758121828372, "E_homo": -5.513543824871267, "E_lumo_TB": -3.382320860056799, "E_gap": 1.8032713404487932, "Energy": -66356.65065286017, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2oc(cc2c(c2c1cco2)c1cc(OC)c(c(c1)OC)OC)c1nccc2c1nsn2\t\n", "E_lumo": -3.1107512275336147, "V_oc": 1.3855922005055923, "Unit": "Monomer", "fold": 2, "D_lumo": 0.13578481626159222, "dip": 2.839024454149795}

data:
  {"Val10": [-3.1107512275336147, -1.6650919222170562, -0.8282873791957145, -0.4252323294027869, -0.3173119724301464, -0.2835154309878823, -0.21818089314337658, -0.08405597142927042, 0.11124014606761327, 0.6725566169782607], "Occ10": [-7.464845105292618, -7.446477419726168, -7.421987172304239, -7.168839648119551, -6.844153390076801, -6.489561818793271, -6.362920028235866, -6.2618569405413655, -6.07782633685857, -5.513543824871267], "dipole": [2.0713402384626, 1.6755029502002, -0.9809685681287998]}


unique_id: 38ffb0b35002a1ae5d7518bda8145b5c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03910660661663306, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3OC)C)c2cc(c(c(c2)OC)OC)OC)n1C)OC\t\n", "E_opt": 1.595887925286661, "E_homo_TB": -4.531729805726071, "DeltaU": 0.08860027289534012, "KS_gap": 1.7539643089726393, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C37H37N5O8S/c1-41-17-25(47-7)28-26(18-13-21(43-3)35(48-8)22(14-18)44-4)33-29(27(32(28)41)19-15-23(45-5)36(49-9)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": -0.02726580879641638, "E_homo": -4.586261423318904, "E_lumo_TB": -2.954966042544112, "E_gap": 1.576763763181959, "Energy": -73649.38648445638, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2c(OC)cn(c2c(c2c1n(C)c(c2OC)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)C\t\n", "E_lumo": -2.8322971143462645, "V_oc": 0.731729805726071, "Unit": "Monomer", "fold": 3, "D_lumo": 0.061334464098923736, "dip": 4.067987857055249}

data:
  {"Val10": [-2.8322971143462645, -1.097299141432609, -0.36354411728554636, -0.2532019469567372, -0.10887275548349334, -0.08710364666399954, -0.01678942517703459, 0.12666900194342953, 0.21028959119631005, 0.7211561524177807], "Occ10": [-7.335917558309165, -7.226228461244941, -7.046742159028215, -6.3080074512386926, -6.092330005609558, -6.020464735119204, -5.921578558306654, -5.8283523497871705, -5.599803918568511, -4.586261423318904], "dipole": [0.26145797316299996, -0.9086109055245999, -3.9565883227574]}


unique_id: 2b1125142b312e6c1d93cee9b0ab774b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03710380763787833, "SMILES": "c1(nccc2c1nsn2)c1cc2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)scc3)c2cc(c(c(c2)OC)OC)OC)s1\t\n", "E_opt": 1.868241245727404, "E_homo_TB": -5.185456143575472, "DeltaU": 0.3256930793256507, "KS_gap": 2.405921906730454, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_H_H-S_S-p1", "InChI": "InChI=1S/C33H27N3O6S3/c1-37-21-11-16(12-22(38-2)30(21)41-5)26-18-8-10-43-32(18)27(17-13-23(39-3)31(42-6)24(14-17)40-4)19-15-25(44-33(19)26)29-28-20(7-9-34-29)35-45-36-28/h7-15H,1-6H3\n", "D_homo": -0.1555402825152825, "E_homo": -5.496536708606037, "E_lumo_TB": -3.430920395496319, "E_gap": 1.7545357480791526, "Energy": -83933.80208035087, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2sc(cc2c(c2c1ccs2)c1cc(OC)c(c(c1)OC)OC)c1nccc2c1nsn2\t\n", "E_lumo": -3.090614801875583, "V_oc": 1.3854561435754718, "Unit": "Monomer", "fold": 1, "D_lumo": 0.1701527968103682, "dip": 3.028529051400994}

data:
  {"Val10": [-3.090614801875583, -1.6086827189885426, -0.8381651123225599, -0.47230802722494225, -0.43157258234646445, -0.34898602576250987, -0.2682226320421879, -0.258970760793903, -0.0017959514776082382, 0.037442867169529326], "Occ10": [-7.508873127880044, -7.424354562888359, -7.353632170611029, -6.989108443428604, -6.649020540896063, -6.6113327712523144, -6.240632059442359, -6.153473990006311, -6.1340994831569615, -5.496536708606037], "dipole": [2.9420600654922, 0.169475998042, -0.698246856279]}


unique_id: 5f7c7a2e367864cd0467e8f9c770e1d9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04055215890490795, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)scc3OC)c2cc(c(c(c2)OC)OC)OC)s1)OC\t\n", "E_opt": 1.9469855546049075, "Energy": -90167.99822250084, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2scc(c2c(c2c1c(OC)c(s2)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)OC\t\n", "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_OCH3-S_S-p1", "E_lumo": -3.008300359151872, "InChI": "InChI=1S/C35H31N3O8S3/c1-39-19-11-16(12-20(40-2)30(19)44-6)24-26-23(43-5)15-47-33(26)25(17-13-21(41-3)31(45-7)22(14-17)42-4)27-32(46-8)35(48-34(24)27)29-28-18(9-10-36-29)37-49-38-28/h9-15H,1-8H3\n", "E_homo": -5.273104017959958, "fold": 4, "KS_gap": 2.264803658808086, "Unit": "Monomer", "dip": 2.8399320790264158}

data:
  {"Val10": [-3.008300359151872, -1.546831238555156, -0.6306238711147109, -0.4634371153809986, -0.31116219918863947, -0.23399070842353395, -0.196874377886297, -0.07387891305615707, 0.019945945955861192, 0.40169448049170925], "Occ10": [-7.46318521074513, -7.263372003168202, -7.2301741122184735, -6.373124297995004, -6.225829065445104, -6.142181264806199, -6.13396342622684, -6.000165041145026, -5.904435385111302, -5.273104017959958], "dipole": [-0.8142112216084, 2.1705794067628, -1.6403838998927998]}


unique_id: 5cd0145c6c44293ddbfced492864d7eb
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03668834417832449, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1cc3c(c4c(c(c3n1C)C)ccn4C)C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -47811.70146190766, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1n(C)c(c(c1C)C)c1cc2c(n1C)c(C)c1c(c2C)n(C)cc1)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-CH3_CH3_H_H-NCH3_NCH3-p1", "E_lumo": -1.9513557031933992, "InChI": "InChI=1S/C34H38N8/c1-17-16-39(8)30(18(17)2)25-15-35-29(28-27(25)36-42(11)37-28)34-20(4)19(3)33(41(34)10)26-14-24-22(6)31-23(12-13-38(31)7)21(5)32(24)40(26)9/h12-16H,1-11H3\n", "E_homo": -4.5676216238922125, "fold": 1, "KS_gap": 2.6162659206988135, "Unit": "Monomer", "dip": 2.929330185967122}

data:
  {"Val10": [-1.9513557031933992, -0.5600103243814779, -0.13518616576905648, -0.020027580113934292, 0.6788152357638653, 0.7584085398851395, 0.8804516062044266, 0.8950096977274629, 0.9672015048501093, 1.1036393943762866], "Occ10": [-7.346829324104936, -7.124076918109466, -7.022660082396649, -6.342974082280005, -6.041526347902064, -5.94797360275029, -5.808515249375407, -5.433787252433846, -5.067086614369472, -4.5676216238922125], "dipole": [0.06651164680419999, -2.9284380861544, 0.028318100535199998]}


unique_id: 80a63b381258aaee0e3a940c270f347a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0822191363160608, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1c(c3c(c4c(c(c3o1)F)c(co4)F)F)F)F)F)c1c(c(co1)F)F)non2\t\n", "E_opt": 1.5171898757616873, "Energy": -60351.071315978515, "CAN_SMILES": "Fc1c(F)c(oc1c1oc2c(c1F)c(F)c1c(c2F)c(F)co1)c1ncc(c2c1non2)c1occ(c1F)F\t\n", "Name": "A5-F_F_F_F-O_O_O-D8-F_F_F_F-O_O-p1", "E_lumo": -3.6574823955352014, "InChI": "InChI=1S/C23H3F8N3O5/c24-5-2-36-19-7(5)10(27)20-8(11(19)28)12(29)22(37-20)23-14(31)13(30)21(38-23)17-16-15(33-39-34-16)4(1-32-17)18-9(26)6(25)3-35-18/h1-3H\n", "E_homo": -6.099051217957577, "fold": 1, "KS_gap": 2.4415688224223753, "Unit": "Monomer", "dip": 1.441337954468028}

data:
  {"Val10": [-3.6574823955352014, -2.4159629081734457, -1.552681686550395, -1.162198297100725, -0.7441225622223466, -0.6774002436905981, -0.09945761591906227, -0.07646399472847196, 0.20996305456401765, 0.4246608902962752], "Occ10": [-9.225340146911105, -8.880490251824298, -8.685847207592, -8.377977586112308, -8.195253128958683, -8.161075628112078, -7.831763434445185, -7.3208696618376905, -6.727715869278533, -6.099051217957577], "dipole": [-0.3086360831928, -1.1697537021836, 0.7835018464364]}


unique_id: c3b0814c19fcca2e53fa0a06ae6fd8bb
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04256212884465005, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)scc3SC)c2cc(c(c(c2)OC)OC)OC)s1)SC\t\n", "E_opt": 2.29078509019746, "E_homo_TB": -5.32415257814167, "DeltaU": 0.027755613744854468, "KS_gap": 2.2571844707212625, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C35H31N3O6S5/c1-39-19-11-16(12-20(40-2)30(19)43-5)24-26-23(45-7)15-47-32(26)25(17-13-21(41-3)31(44-6)22(14-17)42-4)27-33(24)48-35(34(27)46-8)29-28-18(9-10-36-29)37-49-38-28/h9-15H,1-8H3\n", "D_homo": 0.005632756907044012, "E_homo": -5.312887064327582, "E_lumo_TB": -3.1224793349101168, "E_gap": 2.2016732432315536, "Energy": -107745.0268722178, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2scc(c2c(c2c1c(SC)c(s2)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)SC\t\n", "E_lumo": -3.05570259360632, "V_oc": 1.5241525781416703, "Unit": "Monomer", "fold": 1, "D_lumo": 0.03338837065189848, "dip": 3.7181690152400204}

data:
  {"Val10": [-3.05570259360632, -1.4884628155328883, -0.6639306076085364, -0.5241185062153375, -0.4499946906849611, -0.3738844439748059, -0.32435972141045755, -0.3003320675509413, -0.16163563298474143, -0.0005170163344629776], "Occ10": [-7.313930758401477, -7.270827922938879, -6.597645444082057, -6.514623505321714, -6.41304340129275, -6.198644890806761, -6.079105272001715, -5.98106264815592, -5.93028620183445, -5.312887064327582], "dipole": [0.9208611045462, 1.8875361640439998, -3.0682247116942]}


unique_id: 37f0a08375edac2854e9cfb1c4832f1b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.034586381764092004, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3n1C)F)c(cn4C)SC)F)SC)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -74885.96268884676, "CAN_SMILES": "CSc1c(c2n(C)c(c(c2C)C)c2ncc(c3c2nn(n3)C)c2n(C)cc(c2C)C)n(c2c1c(F)c1n(C)cc(c1c2F)SC)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-F_F_SCH3_SCH3-NCH3_NCH3-p1", "E_lumo": -1.9775874793208894, "InChI": "InChI=1S/C34H36F2N8S2/c1-15-13-40(5)28(16(15)2)19-12-37-27(26-25(19)38-44(9)39-26)29-17(3)18(4)30(42(29)7)33-34(46-11)22-24(36)31-21(20(45-10)14-41(31)6)23(35)32(22)43(33)8/h12-14H,1-11H3\n", "E_homo": -4.809503634262812, "fold": 4, "KS_gap": 2.831916154941923, "Unit": "Monomer", "dip": 2.8523172782996236}

data:
  {"Val10": [-1.9775874793208894, -0.8885061764676393, -0.22030338125327723, -0.06081744776446079, 0.3751633791179512, 0.531193466581673, 0.6176168285950633, 0.6578896799111269, 0.8075523030451467, 0.8500292766291839], "Occ10": [-7.1607578664703135, -7.062851299554639, -6.206944363544192, -6.127759230213284, -6.0736357834108174, -5.965035141787568, -5.819535860715276, -5.670526310845841, -5.1858915257518605, -4.809503634262812], "dipole": [-0.9243374505504, -2.6807606972796, 0.30795489526479997]}


unique_id: 7f85aff46ab1c928d50a309243ebaef1
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03933950288865988, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)n(cc3F)C)c2cc(c(c(c2)SC)SC)SC)n1C)F\t\n", "E_opt": 1.7480920918897027, "E_homo_TB": -5.091604073177427, "DeltaU": 0.210861030302822, "KS_gap": 2.114950555971895, "Name": "A4---S-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C35H31F2N5S7/c1-41-15-18(36)26-24(16-11-20(43-3)34(47-7)21(12-16)44-4)32-27(25(31(26)41)17-13-22(45-5)35(48-8)23(14-17)46-6)28(37)33(42(32)2)30-29-19(9-10-38-30)39-49-40-29/h9-15H,1-8H3\n", "D_homo": -0.04419129090357288, "E_homo": -5.179986654984573, "E_lumo_TB": -3.398375577811176, "E_gap": 1.693228495366251, "Energy": -125548.97091080167, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2c(F)cn(c2c(c2c1n(C)c(c2F)c1nccc2c1nsn2)c1cc(SC)c(c(c1)SC)SC)C\t\n", "E_lumo": -3.0650360990126777, "V_oc": 1.291604073177427, "Unit": "Monomer", "fold": 3, "D_lumo": 0.16666973939924912, "dip": 1.4686650175828437}

data:
  {"Val10": [-3.0650360990126777, -1.5699881280618924, -1.2180904839947753, -1.085434977125985, -0.821130784671306, -0.7108158257285211, -0.5117645369602748, -0.33638715403322783, -0.23116072427699977, 0.27839969041530127], "Occ10": [-7.164649094671797, -6.6092102831424135, -6.5888017436241375, -6.497616389056484, -6.172277057749149, -6.067322741853165, -5.998505146597539, -5.979756501626751, -5.904081637092985, -5.179986654984573], "dipole": [0.00044226380399999996, 0.7095459339474, -1.2858931938123999]}


unique_id: a841f18db3c657ac1ad9d30c196349b2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.037307732364874266, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3s1)F)c(cs4)OC)F)OC)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -73827.0190817498, "CAN_SMILES": "COc1csc2c1c(F)c1c(c2F)c(c(s1)c1n(C)c(c(c1C)C)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1C)C)OC\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-F_F_OCH3_OCH3-S_S-p1", "E_lumo": -2.046241806260368, "InChI": "InChI=1S/C32H30F2N6O2S2/c1-13-11-38(5)26(14(13)2)17-10-35-25(24-23(17)36-40(7)37-24)27-15(3)16(4)28(39(27)6)32-29(42-9)20-22(34)30-19(18(41-8)12-43-30)21(33)31(20)44-32/h10-12H,1-9H3\n", "E_homo": -5.1269244522370565, "fold": 4, "KS_gap": 3.0806826459766885, "Unit": "Monomer", "dip": 2.6750747193390656}

data:
  {"Val10": [-2.046241806260368, -1.4869389779155235, -0.4601445376720501, -0.24982773508971565, -0.08772950854256, 0.06615087942523677, 0.20721470457555657, 0.2596782568305366, 0.6690463481811174, 0.8313078430444193], "Occ10": [-7.697692935503127, -7.168649168417379, -7.105736443929043, -6.814248076836021, -6.672286275946897, -6.132929393557913, -5.977797281832996, -5.781684822755381, -5.509271637265441, -5.1269244522370565], "dipole": [-0.6412204971975999, -2.1132531216534, 1.5096430941924]}


unique_id: 34e141201b176e2b0fc600992c3456e4
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09884583913405917, "SMILES": "c12c(c(cnc1c1c(c(c(s1)c1cc(c(c3c(cco3)F)o1)F)C)C)c1c(c(cs1)C)C)nsn2\t\n", "E_opt": 1.5941409543011105, "E_homo_TB": -4.890375873527232, "DeltaU": 0.34865948913021816, "KS_gap": 2.2798787666655858, "Name": "A5-CH3_CH3_CH3_CH3-S_S_S-D3-F_F-O_O-p1", "InChI": "InChI=1S/C25H17F2N3O2S3/c1-10-9-33-23(11(10)2)14-8-28-20(19-18(14)29-35-30-19)25-13(4)12(3)24(34-25)17-7-16(27)22(32-17)21-15(26)5-6-31-21/h5-9H,1-4H3\n", "D_homo": -0.23249408219219436, "E_homo": -5.35536403791162, "E_lumo_TB": -3.307816085122082, "E_gap": 1.5825597884051494, "Energy": -72717.45420126016, "CAN_SMILES": "Cc1c(C)c(sc1c1ncc(c2c1nsn2)c1scc(c1C)C)c1cc(c(o1)c1occc1F)F\t\n", "E_lumo": -3.0754852712460345, "V_oc": 1.0903758735272315, "Unit": "Monomer", "fold": 0, "D_lumo": 0.1161654069380238, "dip": 1.841818186050747}

data:
  {"Val10": [-3.0754852712460345, -1.7885771919956344, -1.0527268911246954, -0.6593046719843939, -0.37804778603653416, -0.2680865751120661, 0.06957951406430704, 0.42536838633290874, 0.6406648725577023, 0.7219997053845361], "Occ10": [-8.131170314871298, -8.105482766464295, -8.05946831269709, -7.6189703957346335, -7.4036194867377905, -6.8201801589893325, -6.768124777524719, -6.572039529833128, -6.068275140364017, -5.35536403791162], "dipole": [-0.14541583040599998, 1.8233031925287997, -0.2161340668402]}


unique_id: 242e6f83f159b78e73defaa56c674baf
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.040792268211375146, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)scc3C)c2cc(c(c(c2)SC)SC)SC)s1)C\t\n", "E_opt": 2.067431312549161, "Energy": -138805.22258542725, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2scc(c2c(c2c1c(C)c(s2)c1nccc2c1nsn2)c1cc(SC)c(c(c1)SC)SC)C\t\n", "Name": "A4---S-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_CH3_CH3-S_S-p1", "E_lumo": -3.1469695823320474, "InChI": "InChI=1S/C35H31N3S9/c1-16-15-45-34-25(16)27(18-11-21(39-3)32(43-7)22(12-18)40-4)35-26(28(34)19-13-23(41-5)33(44-8)24(14-19)42-6)17(2)31(46-35)30-29-20(9-10-36-30)37-47-38-29/h9-15H,1-8H3\n", "E_homo": -5.570796581066535, "fold": 1, "KS_gap": 2.4238269987344876, "Unit": "Monomer", "dip": 0.6548753760117108}

data:
  {"Val10": [-3.1469695823320474, -1.6429690653792455, -1.2515332774187227, -1.2080222711657596, -0.9042887803617722, -0.8141918812350922, -0.6685293318466544, -0.5087712844975943, -0.38457851868238224, -0.30044091309503873], "Occ10": [-7.289032340189181, -6.794846358600648, -6.5934548906343045, -6.5650189922388416, -6.364416654467206, -6.08811224077578, -6.075894328450841, -6.011430554959114, -5.976790460550094, -5.570796581066535], "dipole": [0.5812904474857999, 0.22745068255599998, -0.1980640320024]}


unique_id: 483f02adc5d1c390841fa7f22f2ff4a7
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03372164216465804, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3o1)C)c(co4)OC)C)OC)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -52987.59895034766, "CAN_SMILES": "COc1coc2c1c(C)c1c(c2C)c(c(o1)c1n(C)c(c(c1C)C)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1C)C)OC\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-CH3_CH3_OCH3_OCH3-O_O-p1", "E_lumo": -2.0156834197550038, "InChI": "InChI=1S/C34H36N6O4/c1-15-13-38(7)28(16(15)2)21-12-35-27(26-25(21)36-40(9)37-26)29-17(3)18(4)30(39(29)8)34-33(42-11)24-20(6)31-23(19(5)32(24)44-34)22(41-10)14-43-31/h12-14H,1-11H3\n", "E_homo": -5.0156026720113704, "fold": 4, "KS_gap": 2.9999192522563667, "Unit": "Monomer", "dip": 3.532946714691171}

data:
  {"Val10": [-2.0156834197550038, -0.9558815682639725, -0.22492931687741965, -0.09589292434987017, 0.5424317690097367, 0.6227597805536688, 0.6926386198642438, 0.9146563184370561, 1.0244270496593537, 1.0526452569666225], "Occ10": [-7.3075905054577985, -7.1674790788183325, -7.102634345922265, -6.472391434211896, -6.209175697198191, -6.10811260950369, -5.989634234753596, -5.71980613093597, -5.332506473651152, -5.0156026720113704], "dipole": [-0.0161037401322, -3.3448726673023996, 1.1372246910502]}


unique_id: 887fce45e3a453adbefd68e39f206802
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03642946380892314, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3o1)F)c(co4)OC)F)OC)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -56249.55301716592, "CAN_SMILES": "COc1coc2c1c(F)c1c(c2F)c(c(o1)c1n(C)c(c(c1C)C)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1C)C)OC\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-F_F_OCH3_OCH3-O_O-p1", "E_lumo": -2.034459276111817, "InChI": "InChI=1S/C32H30F2N6O4/c1-13-11-38(5)26(14(13)2)17-10-35-25(24-23(17)36-40(7)37-24)27-15(3)16(4)28(39(27)6)32-31(42-9)20-22(34)29-19(18(41-8)12-43-29)21(33)30(20)44-32/h10-12H,1-9H3\n", "E_homo": -5.155523618948666, "fold": 4, "KS_gap": 3.121064342836849, "Unit": "Monomer", "dip": 3.4531520459075637}

data:
  {"Val10": [-2.034459276111817, -1.2880781688494478, -0.2426711405653071, -0.10726728370805567, 0.11728107376502281, 0.391299731030401, 0.6440935071967726, 0.8201239633884043, 0.9182754327782969, 0.9510107301656108], "Occ10": [-7.720713768079743, -7.235970137441664, -7.1638055417050435, -6.880888761209696, -6.761512410720798, -6.127568750511113, -5.999375910950319, -5.950313781948386, -5.54434711385085, -5.155523618948666], "dipole": [-0.6474709047862, -3.3652549284764, 0.4243816041915999]}


unique_id: 90ced67a432b17596f610fcf43a21240
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04281760262262335, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3cc4c(cc3o1)c(co4)F)F)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.206127747122082, "Energy": -50015.12964905808, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1n(C)c(c(c1C)C)c1oc2c(c1F)cc1c(c2)c(F)co1)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-H_H_F_F-O_O-p1", "E_lumo": -2.1598765542981258, "InChI": "InChI=1S/C30H26F2N6O2/c1-13-11-36(5)27(14(13)2)19-10-33-26(25-24(19)34-38(7)35-25)28-15(3)16(4)29(37(28)6)30-23(32)18-9-21-17(8-22(18)40-30)20(31)12-39-21/h8-12H,1-7H3\n", "E_homo": -5.190408615831905, "fold": 3, "KS_gap": 3.0305320615337794, "Unit": "Monomer", "dip": 4.257350385013242}

data:
  {"Val10": [-2.1598765542981258, -1.5527633207084681, -0.3552990673201631, -0.1833231076461621, -0.0485995354395199, 0.3380198371946899, 0.6113854211954832, 0.9280987431330935, 0.9789024008405872, 1.0406450357298764], "Occ10": [-7.791572217287195, -7.559513517271392, -7.265684970980273, -7.160948346172484, -6.865840864738221, -6.320633534353999, -6.271843519212308, -6.047322373125254, -5.655777739620635, -5.190408615831905], "dipole": [2.1504757209504, -3.6211347858678002, 0.6227915678246]}


unique_id: 41d65798cd5777a2c791f026e9a711b2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04209135064051253, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3s1)F)c(cs4)F)F)F)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -72994.97707006817, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1c(C)c(c(n1C)c1sc2c(c1F)c(F)c1c(c2F)c(F)cs1)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-F_F_F_F-S_S-p1", "E_lumo": -2.228666938167726, "InChI": "InChI=1S/C30H24F4N6S2/c1-11-9-38(5)25(12(11)2)15-8-35-24(23-22(15)36-40(7)37-23)26-13(3)14(4)27(39(26)6)30-21(34)18-20(33)28-17(16(31)10-41-28)19(32)29(18)42-30/h8-10H,1-7H3\n", "E_homo": -5.2830089624728265, "fold": 1, "KS_gap": 3.0543420243051003, "Unit": "Monomer", "dip": 4.383291383805871}

data:
  {"Val10": [-2.228666938167726, -1.8443061105735388, -0.8209947277411841, -0.4670562297222393, -0.2930394160964109, -0.2155686000850373, -0.12397507472701716, -0.025524280090856475, 0.5441460863292717, 0.6422431329471158], "Occ10": [-7.820715611719292, -7.418259212418901, -7.297467869856734, -7.252895619548822, -7.101818004341534, -6.335354894193181, -6.125854433191578, -6.060574318119121, -5.763997421839543, -5.2830089624728265], "dipole": [2.2041258788199998, -3.3541607155355995, 1.7620097502626]}


unique_id: 40f8c886b5e55b697ea1da21f8af06a8
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.040224335364650164, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1cc3c(c4c(c(c3s1)F)ccs4)F)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.2131047465081792, "Energy": -67592.56994173826, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1c(C)c(c(n1C)c1cc2c(s1)c(F)c1c(c2F)scc1)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-F_F_H_H-S_S-p1", "E_lumo": -2.1619174082499533, "InChI": "InChI=1S/C30H26F2N6S2/c1-13-12-36(5)26(14(13)2)19-11-33-25(24-23(19)34-38(7)35-24)28-16(4)15(3)27(37(28)6)20-10-18-22(32)29-17(8-9-39-29)21(31)30(18)40-20/h8-12H,1-7H3\n", "E_homo": -5.218844514227369, "fold": 0, "KS_gap": 3.0569271059774157, "Unit": "Monomer", "dip": 4.025210106127475}

data:
  {"Val10": [-2.1619174082499533, -1.5857435205700012, -0.4588928139149292, -0.4099939532291413, -0.19839821550366157, -0.05028664137303067, 0.055130268085368035, 0.32362501398779964, 0.5876843039682594, 0.7604766052229913], "Occ10": [-7.793966819257339, -7.375863872992936, -7.276705582320141, -7.184595040627659, -6.841813210878705, -6.286129496875101, -6.050370048359984, -5.95913027102028, -5.663315293549384, -5.218844514227369], "dipole": [1.5186845930636, -3.217700472986, 1.8821044528420001]}


unique_id: e73a1fc8e043437cc874e186670646a9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.24396410953035366, "SMILES": "c1(nccc2c1nsn2)c1cc2c(o1)c1c([GeH2]2)cco1\t\n", "E_homo_TB": -4.806265479325912, "DeltaU": 0.6191950889844771, "E_lumo_TB": -3.455329008760177, "Name": "A4---S-D6-O_O-Ge-p1", "InChI": "InChI=1S/C13H7GeN3O2S/c1-3-15-11(10-8(1)16-20-17-10)9-5-7-13(19-9)12-6(14-7)2-4-18-12/h1-5H,14H2\n", "D_homo": -0.4104837581775804, "E_homo": -5.627232995681073, "KS_gap": 2.5893266485346893, "E_gap": 1.3509364705657352, "Energy": -89518.04576375069, "CAN_SMILES": "c1cc2c(o1)c1c([GeH2]2)cc(o1)c1nccc2c1nsn2\t\n", "E_lumo": -3.0379063471463836, "Unit": "Monomer", "fold": 3, "D_lumo": 0.20871133080689663, "dip": 2.5888077355702768}

data:
  {"Val10": [-3.0379063471463836, -1.5891721552090714, -0.569425463945909, -0.3566324252353571, -0.26297083453948505, 0.27845411318735, 0.3594896207679157, 0.7263807385344592, 1.096999816186341, 1.1910423662865544], "Occ10": [-9.310294094079179, -9.232932123611903, -8.651479227043223, -8.351528118896624, -8.186572696816908, -8.064339150795451, -7.978351170958451, -7.386176988296171, -7.102797614238411, -5.627232995681073], "dipole": [2.1440428159989997, 1.4433274160048, -0.1476884055046]}


unique_id: 38fa03c05d8d437c3c5a0da3d1f286ba
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0354534763373059, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3n1C)C)c(cn4C)SC)C)SC)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -71623.26717434553, "CAN_SMILES": "CSc1c(c2n(C)c(c(c2C)C)c2ncc(c3c2nn(n3)C)c2n(C)cc(c2C)C)n(c2c1c(C)c1n(C)cc(c1c2C)SC)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-CH3_CH3_SCH3_SCH3-NCH3_NCH3-p1", "E_lumo": -1.9328247493108053, "InChI": "InChI=1S/C36H42N8S2/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": -4.541281002220625, "fold": 3, "KS_gap": 2.6084562529098196, "Unit": "Monomer", "dip": 2.4765313341750543}

data:
  {"Val10": [-1.9328247493108053, -0.6845296268289824, -0.17135009779544053, -0.014422034592914638, 0.46874333565575016, 0.5860516208067973, 0.6329368389267821, 0.73903403303579, 0.8409406736970453, 0.9051323333285276], "Occ10": [-7.022061431904113, -6.944917152525032, -6.040519526619162, -5.9586404660718415, -5.9355379993371535, -5.820651527542275, -5.662444529196604, -5.5404286742633415, -5.141972348708531, -4.541281002220625], "dipole": [-0.42687226109699994, -2.4225881849962, 0.2864507074064]}


unique_id: 60450b8c5404241ff15744bcfb9d8012
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03705737799195971, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3s1)C)c(cs4)SC)C)SC)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -88141.75697000581, "CAN_SMILES": "CSc1csc2c1c(C)c1c(c2C)c(c(s1)c1n(C)c(c(c1C)C)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1C)C)SC\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-CH3_CH3_SCH3_SCH3-S_S-p1", "E_lumo": -1.9704036734104566, "InChI": "InChI=1S/C34H36N6S4/c1-15-13-38(7)28(16(15)2)21-12-35-27(26-25(21)36-40(9)37-26)29-17(3)18(4)30(39(29)8)34-33(42-11)24-20(6)31-23(19(5)32(24)44-34)22(41-10)14-43-31/h12-14H,1-11H3\n", "E_homo": -5.111658864677386, "fold": 2, "KS_gap": 3.1412551912669295, "Unit": "Monomer", "dip": 2.912192027549671}

data:
  {"Val10": [-1.9704036734104566, -1.3796716942074678, -0.2829439918813706, -0.19148652345347228, -0.1040019173851316, -0.011809741534575383, 0.15091434689114072, 0.377966151878461, 0.6961216772753628, 0.7980827407086669], "Occ10": [-7.1079949889690655, -7.020592017058798, -6.457751708530785, -6.335871910527644, -6.146671143500219, -6.01613812474133, -5.944327277023024, -5.684404117718269, -5.309866600478878, -5.111658864677386], "dipole": [-1.1247330261586, -2.2820059929584, 1.4171403153159998]}


unique_id: 9b336962f5256bf2ff75e1635dad0483
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04037087831698168, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3s1)F)c(cs4)C)F)C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -69733.01711198484, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1c(C)c(c(n1C)c1sc2c(c1C)c(F)c1c(c2F)c(C)cs1)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-F_F_CH3_CH3-S_S-p1", "E_lumo": -2.0662149636022535, "InChI": "InChI=1S/C32H30F2N6S2/c1-13-11-38(7)27(15(13)3)19-10-35-26(25-24(19)36-40(9)37-25)28-16(4)17(5)29(39(28)8)30-18(6)21-23(34)31-20(14(2)12-41-31)22(33)32(21)42-30/h10-12H,1-9H3\n", "E_homo": -5.216341066713127, "fold": 4, "KS_gap": 3.150126103110874, "Unit": "Monomer", "dip": 3.4135945545389927}

data:
  {"Val10": [-2.0662149636022535, -1.4757278868734844, -0.42795346800522366, -0.31075402839827393, -0.14041075188573496, 0.07455919770676624, 0.1120564876483443, 0.31997868826053444, 0.6197937394770127, 0.7542996205954601], "Occ10": [-7.747108812523378, -7.228051624108573, -7.1325396591630446, -6.989271711744751, -6.699116702566923, -6.195842118046251, -6.015403417318672, -5.849359539797983, -5.612919806632256, -5.216341066713127], "dipole": [1.0279890899066, -2.9481589850192, 1.3799365249394]}


unique_id: 7e534fb918550a3352134b09f60ba6ae
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.17178665126380835, "SMILES": "c1(nccc2c1non2)c1cc2c(s1)c1c([GeH2]2)cc(s1)c1cnc(c2c1non2)c1cc2c(s1)c1c([GeH2]2)ccs1\t\n", "Energy": -196577.96319436838, "CAN_SMILES": "c1cc2c(s1)c1c([GeH2]2)cc(s1)c1ncc(c2c1non2)c1cc2c(s1)c1c([GeH2]2)cc(s1)c1nccc2c1non2\t\n", "Name": "A4---O-D6-S_S-Ge-p2", "E_lumo": -3.545997346993369, "InChI": "InChI=1S/C26H12Ge2N6O2S4/c1-3-29-20(19-14(1)31-35-33-19)16-7-13-26(40-16)25-11(28-13)5-15(38-25)9-8-30-21(22-18(9)32-36-34-22)17-6-12-24(39-17)23-10(27-12)2-4-37-23/h1-8H,27-28H2\n", "E_homo": -5.564619596439004, "KS_gap": 2.0186222494456354, "Unit": "Dimer", "dip": 5.2630708380503695}

data:
  {"Val10": [-3.545997346993369, -3.167976772342859, -2.118569670313136, -2.0583508730412112, -1.0189847724544803, -0.8001780174325432, -0.5834937505205068, -0.5406358175321284, -0.4549743743274203, -0.34305394360919783], "Occ10": [-7.889614841132989, -7.864607577376597, -7.752061284779813, -7.601174149274696, -7.533662700548242, -7.48879112499406, -7.437307182635958, -7.058415843632669, -6.242672913394187, -5.564619596439004], "dipole": [-5.0586220320884, -1.4504493882968, 0.08033899921879999]}


unique_id: 6971e4e4417f499fbbf80a9b9b568976
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04336625611649081, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3o1)F)c(co4)C)F)C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -52155.76813167524, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1c(C)c(c(n1C)c1oc2c(c1C)c(F)c1c(c2F)c(C)co1)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-F_F_CH3_CH3-O_O-p1", "E_lumo": -2.0925283738878164, "InChI": "InChI=1S/C32H30F2N6O2/c1-13-11-38(7)27(15(13)3)19-10-35-26(25-24(19)36-40(9)37-25)28-16(4)17(5)29(39(28)8)30-18(6)21-23(34)31-20(14(2)12-41-31)22(33)32(21)42-30/h10-12H,1-9H3\n", "E_homo": -5.1920412989933675, "fold": 0, "KS_gap": 3.099512925105551, "Unit": "Monomer", "dip": 3.6507412740198637}

data:
  {"Val10": [-2.0925283738878164, -1.2201857607186515, -0.29374691213304444, -0.1414719959406853, 0.19194911701588654, 0.36033317373467105, 0.5936980202796446, 0.7974568788301064, 0.8467094875342112, 0.9630109514023567], "Occ10": [-7.759653261480612, -7.418476903507095, -7.223207997396236, -7.11917886862508, -6.70202832087153, -6.224278016441715, -6.047512852827425, -6.008927107444872, -5.627967703103731, -5.1920412989933675], "dipole": [2.0128106907967998, -3.0141211063381994, 0.4376973031364]}


unique_id: 6d3911425f6c35e7ce936af1b688fcbf
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.035892502559280594, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3n1C)F)c(cn4C)F)F)F)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -56476.5710337752, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1n(C)c(c(c1C)C)c1n(C)c2c(c1F)c(F)c1c(c2F)c(F)cn1C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-F_F_F_F-NCH3_NCH3-p1", "E_lumo": -2.0869500397528213, "InChI": "InChI=1S/C32H30F4N8/c1-13-11-40(5)27(14(13)2)17-10-37-26(25-24(17)38-44(9)39-25)28-15(3)16(4)29(42(28)7)32-23(36)20-22(35)30-19(18(33)12-41(30)6)21(34)31(20)43(32)8/h10-12H,1-9H3\n", "E_homo": -5.058596661929871, "fold": 2, "KS_gap": 2.9716466221770492, "Unit": "Monomer", "dip": 3.8111195455105773}

data:
  {"Val10": [-2.0869500397528213, -1.142116294214742, -0.2981551566689919, -0.1458802404766328, 0.3195160946981202, 0.5636566501087431, 0.604473729145294, 0.8269268098944962, 0.8933498031799766, 1.0159098858337265], "Occ10": [-7.76642889660068, -7.2639162308886895, -7.1705267540530615, -6.735090154891137, -6.461887839206489, -6.228332512959345, -6.0283560370662705, -5.791725824198373, -5.300723574774691, -5.058596661929871], "dipole": [0.9188325370635999, -3.6325457003602, 0.6964127323654]}


unique_id: c1eee7f56cd8391aa94d00b3cb376efb
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04362912671718929, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1cc3c(c4c(c(c3o1)F)cco4)F)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -50015.26738493072, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1c(C)c(c(n1C)c1cc2c(o1)c(F)c1c(c2F)occ1)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-F_F_H_H-O_O-p1", "E_lumo": -2.16999918989919, "InChI": "InChI=1S/C30H26F2N6O2/c1-13-12-36(5)26(14(13)2)19-11-33-25(24-23(19)34-38(7)35-24)28-16(4)15(3)27(37(28)6)20-10-18-22(32)29-17(8-9-39-29)21(31)30(18)40-20/h8-12H,1-7H3\n", "E_homo": -5.188340550494054, "fold": 1, "KS_gap": 3.018341360594864, "Unit": "Monomer", "dip": 4.317930009734489}

data:
  {"Val10": [-2.16999918989919, -1.3516167552163454, -0.3344279342394734, -0.1936362229493973, 0.12865543312320835, 0.16318668198813036, 0.5885278569350147, 0.8450495929867248, 0.9243707832477552, 1.015637771973483], "Occ10": [-7.881914018888094, -7.803490804365867, -7.277385866970751, -7.209656727156101, -6.851827000935672, -6.319218542280732, -6.202998712570659, -6.053281666664591, -5.6395053307780625, -5.188340550494054], "dipole": [2.475682208841, -3.49135501433, 0.5709267323454]}


unique_id: f1e913faab6a29bcfe8a990f9d048235
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03281688604392462, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3n1C)F)c(cn4C)OC)F)OC)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -57308.551931404974, "CAN_SMILES": "COc1c(c2n(C)c(c(c2C)C)c2ncc(c3c2nn(n3)C)c2n(C)cc(c2C)C)n(c2c1c(F)c1n(C)cc(c1c2F)OC)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-F_F_OCH3_OCH3-NCH3_NCH3-p1", "E_lumo": -1.9561449071336883, "InChI": "InChI=1S/C34H36F2N8O2/c1-15-13-40(5)28(16(15)2)19-12-37-27(26-25(19)38-44(9)39-26)29-17(3)18(4)30(42(29)7)33-34(46-11)22-24(36)31-21(20(45-10)14-41(31)6)23(35)32(22)43(33)8/h12-14H,1-11H3\n", "E_homo": -4.686154421414356, "fold": 4, "KS_gap": 2.7300095142806677, "Unit": "Monomer", "dip": 3.33664251769348}

data:
  {"Val10": [-1.9561449071336883, -0.7827627303769481, -0.17973120469094564, -0.032055012736704615, 0.6305422369566378, 0.6518487522137173, 0.7480410018098556, 0.851444268702451, 0.9615687479430652, 1.0720197638159719], "Occ10": [-7.278038940235336, -7.115831868144083, -7.025190741296915, -6.186671880956039, -6.06168998494612, -6.018423881167377, -5.947266106713656, -5.598089601248975, -5.161972717436442, -4.686154421414356], "dipole": [-1.1409661411621999, -3.1354683813463997, -0.0147507687364]}


unique_id: 94033b6f9e450f999acd1f73a51a8fd2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.041345281282973066, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3cc4c(cc3s1)c(cs4)F)F)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.228895513806492, "Energy": -67592.46331664326, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1n(C)c(c(c1C)C)c1sc2c(c1F)cc1c(c2)c(F)cs1)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-H_H_F_F-S_S-p1", "E_lumo": -2.1336992009426843, "InChI": "InChI=1S/C30H26F2N6S2/c1-13-11-36(5)27(14(13)2)19-10-33-26(25-24(19)34-38(7)35-25)28-15(3)16(4)29(37(28)6)30-23(32)18-9-21-17(8-22(18)40-30)20(31)12-39-21/h8-12H,1-7H3\n", "E_homo": -5.20483065042482, "fold": 2, "KS_gap": 3.071131449482136, "Unit": "Monomer", "dip": 3.871326315264168}

data:
  {"Val10": [-2.1336992009426843, -1.6834868191695282, -0.7368299107678162, -0.351734375750971, -0.2124120793062107, -0.14751292363809482, 0.08925334615992456, 0.16120025080835154, 0.6216985364987184, 0.7989262936754223], "Occ10": [-7.764034294630535, -7.244895472057657, -7.200540912837938, -7.0495177204027, -6.833214412895005, -6.236931310943045, -6.0361657048552635, -6.002586854501195, -5.675397148944203, -5.20483065042482], "dipole": [1.6724503132542, -3.1325804495411997, 1.5417578007277999]}


unique_id: 8f51c630e0f288cc6f304b8bff10a81f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05643345768637058, "SMILES": "c12c(c(cnc1c1c(c(c(c3ccc(c4ccco4)o3)n1C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.1027843452757224, "E_homo_TB": -4.393087793931921, "DeltaU": 0.34928535100877856, "KS_gap": 2.8292766504975604, "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-H_H-O_O-p1", "InChI": "InChI=1S/C28H28N6O2/c1-15-14-32(5)26(16(15)2)19-13-29-25(24-23(19)30-34(7)31-24)28-18(4)17(3)27(33(28)6)22-11-10-21(36-22)20-9-8-12-35-20/h8-14H,1-7H3\n", "D_homo": -0.256494524665686, "E_homo": -4.906076843263293, "E_lumo_TB": -2.2623818454519173, "E_gap": 2.1307059484800033, "Energy": -42537.687557785226, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2c1n(C)cc(c1C)C)c1c(C)c(c(n1C)c1ccc(o1)c1ccco1)C\t\n", "E_lumo": -2.0768001927657322, "V_oc": 0.5930877939319206, "Unit": "Monomer", "fold": 4, "D_lumo": 0.09279082634309255, "dip": 4.430364610022966}

data:
  {"Val10": [-2.0768001927657322, -1.122251982416954, -0.23469820446016748, -0.105661811932618, 0.3201419565766806, 0.5853169133841395, 0.9590380890427991, 1.0419511822590461, 1.1453272377656174, 1.1530280600105132], "Occ10": [-7.945915198817406, -7.742210763038993, -7.702672619145586, -7.1269613250280495, -7.072511341593289, -6.223135138228692, -6.124194538644092, -5.980273517961213, -5.470930794357107, -4.906076843263293], "dipole": [0.9599503621055999, -0.7004703756798, 4.2680167681058]}


unique_id: aa5aba859b1224a83a23989499d3f347
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06805686800409912, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3SC)c2cc(c(c(c2)F)F)F)s1)SC\t\n", "E_homo_TB": -5.9719196224517335, "DeltaU": 0.18786740911223143, "E_lumo_TB": -3.892915307418027, "Name": "A4---O-D10-F_F_F_F_F_F_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C29H13F6N3OS4/c1-40-17-9-42-26-19(11-7-14(32)23(35)15(33)8-11)21-27(18(20(17)26)10-5-12(30)22(34)13(31)6-10)43-29(28(21)41-2)25-24-16(3-4-36-25)37-39-38-24/h3-9H,1-2H3\n", "D_homo": 0.037470078555553954, "E_homo": -5.896979465340626, "KS_gap": 2.4547391332581694, "E_gap": 2.0790043150337065, "Energy": -96458.99200497255, "CAN_SMILES": "CSc1csc2c1c(c1cc(F)c(c(c1)F)F)c1sc(c(c1c2c1cc(F)c(c(c1)F)F)SC)c1nccc2c1non2\t\n", "E_lumo": -3.442240332082456, "Unit": "Monomer", "fold": 3, "D_lumo": 0.22533748766778539, "dip": 1.8817957887193548}

data:
  {"Val10": [-3.442240332082456, -2.091875300623232, -1.2932211208080533, -1.1835592351298532, -1.0871765058315446, -1.0288080828092767, -0.9544121534186567, -0.8907375101216374, -0.7839600313620203, -0.4200077432861084], "Occ10": [-8.08276125913395, -7.817831204800709, -7.699135138962419, -7.5779900483819365, -7.519757682289789, -7.488274108659597, -6.98801998798763, -6.82284687481972, -6.572202798149274, -5.896979465340626], "dipole": [-0.5209521933664, -1.1379279921684, -1.4053056917654]}


unique_id: e7976b5319910ff148cca99bd5b2e246
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06791598904589959, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3SC)c2cc(c(c(c2)F)F)F)o1)SC\t\n", "E_opt": 2.217436799153802, "E_homo_TB": -6.149365070716631, "DeltaU": 0.24438545788484234, "KS_gap": 2.587802810917325, "Name": "A4---O-D10-F_F_F_F_F_F_SCH3_SCH3-O_O-p1", "InChI": "InChI=1S/C29H13F6N3O3S2/c1-42-17-9-39-26-19(11-7-14(32)23(35)15(33)8-11)21-27(18(20(17)26)10-5-12(30)22(34)13(31)6-10)40-28(29(21)43-2)25-24-16(3-4-36-25)37-41-38-24/h3-9H,1-2H3\n", "D_homo": 0.029932524626803847, "E_homo": -6.0895000214630235, "E_lumo_TB": -4.050333175568991, "E_gap": 2.09903189514764, "Energy": -78882.0620291836, "CAN_SMILES": "CSc1coc2c1c(c1cc(F)c(c(c1)F)F)c1oc(c(c1c2c1cc(F)c(c(c1)F)F)SC)c1nccc2c1non2\t\n", "E_lumo": -3.5016972105456987, "V_oc": 2.3493650707166314, "Unit": "Monomer", "fold": 2, "D_lumo": 0.2743179825116462, "dip": 2.3393692231950736}

data:
  {"Val10": [-3.5016972105456987, -2.1226785896028155, -1.2550707576018902, -1.0374613035650255, -0.9667661226737193, -0.915010066455373, -0.8734310686101399, -0.7291290885229202, -0.2132284208869417, -0.11319936586136772], "Occ10": [-8.22670949120285, -7.901696696527808, -7.772850783702429, -7.59807205126792, -7.521961804557764, -7.459729364720036, -6.99574802161855, -6.886630363660838, -6.612475649465337, -6.0895000214630235], "dipole": [-0.7690149109347999, -1.2016701525309998, -1.8539830834471998]}


unique_id: 9b33b439c14613288d725680fcf00a6d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.054248285230568793, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2ccccc2)n(cc3)C)c2ccccc2)n1C\t\n", "E_homo_TB": -4.8885527106636015, "DeltaU": 0.2750799013203271, "E_lumo_TB": -3.3002241084212836, "Name": "A4---O-D10-H_H_H_H_H_H_H_H-NCH3_NCH3-p1", "InChI": "InChI=1S/C29H21N5O/c1-33-16-14-20-24(18-9-5-3-6-10-18)29-21(25(28(20)33)19-11-7-4-8-12-19)17-23(34(29)2)27-26-22(13-15-30-27)31-35-32-26/h3-17H,1-2H3\n", "D_homo": -0.08772950854255868, "E_homo": -5.064011727748719, "KS_gap": 2.138488404882972, "E_gap": 1.588328602242318, "Energy": -39921.313771152214, "CAN_SMILES": "Cn1c(cc2c1c(c1ccccc1)c1c(c2c2ccccc2)n(cc1)C)c1nccc2c1non2\t\n", "E_lumo": -2.9255233228657467, "Unit": "Monomer", "fold": 1, "D_lumo": 0.18735039277776844, "dip": 3.621349187581695}

data:
  {"Val10": [-2.9255233228657467, -1.2662002144858564, -0.6424608240353106, -0.5243361973035324, -0.5038732350132082, -0.48082519105056926, -0.3238154936899702, 0.057987463617926595, 0.7812116813735591, 0.9376227282416222], "Occ10": [-8.045155123648271, -7.580820032528471, -7.384381036818563, -7.1849487886459755, -7.127070170572146, -7.043395158547217, -6.926984849134975, -6.647714394366893, -5.828161870085001, -5.064011727748719], "dipole": [-0.706060183483, -1.5780302953699998, -3.1820542645581997]}


unique_id: bc2662635509d420adee223f678c84db
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.055568889321727065, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2ccccc2)n(cc3F)C)c2ccccc2)n1C)F\t\n", "E_homo_TB": -5.073154753452906, "DeltaU": 0.23442609059992403, "E_lumo_TB": -3.3983755778111755, "Name": "A4---O-D10-H_H_H_H_H_H_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C29H19F2N5O/c1-35-15-18(30)22-20(16-9-5-3-6-10-16)28-23(21(27(22)35)17-11-7-4-8-12-17)24(31)29(36(28)2)26-25-19(13-14-32-26)33-37-34-25/h3-15H,1-2H3\n", "D_homo": -0.044762730010084795, "E_homo": -5.162680213473076, "KS_gap": 2.1436313568415786, "E_gap": 1.6747791756417305, "Energy": -45323.51053914132, "CAN_SMILES": "Fc1cn(c2c1c(c1ccccc1)c1n(C)c(c(c1c2c1ccccc1)F)c1nccc2c1non2)C\t\n", "E_lumo": -3.019048856631497, "Unit": "Monomer", "fold": 2, "D_lumo": 0.18966336058983924, "dip": 2.945456906005092}

data:
  {"Val10": [-3.019048856631497, -1.43850271079215, -0.6552773868527876, -0.6003375984695901, -0.572391505022565, -0.48332863856481095, -0.4178580437901834, -0.176275358665851, 0.5284451165932118, 0.8201511747744287], "Occ10": [-8.087659308618335, -7.769503783221433, -7.473008521099927, -7.214581988026512, -7.111124298361867, -7.093627377148199, -6.968999229156597, -6.59410796389889, -6.125337416857115, -5.162680213473076], "dipole": [-1.1142536615752, -0.8452416193001999, -2.5922426136073997]}


unique_id: d607504304f620e66d3ea9da9bb7875b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06629321200056289, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)n(cc3SC)C)c2cc(c(c(c2)F)F)F)n1C)SC\t\n", "E_opt": 1.9226395275181858, "E_homo_TB": -5.309431218302487, "DeltaU": 0.15730902260686763, "KS_gap": 1.8707011550171755, "Name": "A4---O-D10-F_F_F_F_F_F_SCH3_SCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C31H19F6N5OS2/c1-41-11-19(44-3)22-20(12-7-14(32)24(36)15(33)8-12)29-23(21(28(22)41)13-9-16(34)25(37)17(35)10-13)31(45-4)30(42(29)2)27-26-18(5-6-38-27)39-43-40-26/h5-11H,1-4H3\n", "D_homo": 0.04212322556572001, "E_homo": -5.225184767171047, "E_lumo_TB": -3.753348108499047, "E_gap": 1.5560831098034402, "Energy": -79940.67971190445, "CAN_SMILES": "CSc1cn(c2c1c(c1cc(F)c(c(c1)F)F)c1c(c2c2cc(F)c(c(c2)F)F)c(c(n1C)c1nccc2c1non2)SC)C\t\n", "E_lumo": -3.3544836121538717, "V_oc": 1.5094312183024872, "Unit": "Monomer", "fold": 4, "D_lumo": 0.19943224817258765, "dip": 2.4168714085184178}

data:
  {"Val10": [-3.3544836121538717, -1.5602736632511933, -1.0550126475507424, -1.0329986362570294, -0.9956646146315974, -0.9082344313353053, -0.8337296564005879, -0.6801485936790592, 0.10879112132542024, 0.18944566950164476], "Occ10": [-7.7831638990056655, -7.65116146540146, -7.59758224631948, -7.484627782932332, -7.445960403391706, -7.362829619087265, -6.403900375588562, -6.326864941753579, -6.2121417382748465, -5.225184767171047], "dipole": [-1.0053093445232, -0.931782478759, -1.9905782927093998]}


unique_id: 73b23cec97031f4b849c3411828bc04b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05783715371992097, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2ccccc2)occ3C)c2ccccc2)o1)C\t\n", "Energy": -41002.84108439956, "CAN_SMILES": "Cc1coc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(o1)c1nccc2c1non2)C\t\n", "Name": "A4---O-D10-H_H_H_H_H_H_CH3_CH3-O_O-p1", "E_lumo": -3.1469151595599985, "InChI": "InChI=1S/C29H19N3O3/c1-16-15-33-28-21(16)23(18-9-5-3-6-10-18)29-22(24(28)19-11-7-4-8-12-19)17(2)27(34-29)26-25-20(13-14-30-26)31-35-32-25/h3-15H,1-2H3\n", "E_homo": -5.739969767980026, "fold": 4, "KS_gap": 2.593054608420027, "Unit": "Monomer", "dip": 2.8663429904328526}

data:
  {"Val10": [-3.1469151595599985, -1.5560558984174164, -0.7613473695757711, -0.5305131819310638, -0.5172340255511726, -0.49957383602135824, -0.4586207000546855, -0.1939899709677141, 0.3532037905962868, 0.9151461233854948], "Occ10": [-8.422440990876124, -7.777830467344889, -7.733367062581073, -7.200459278679865, -7.178390844614103, -7.1496011982003225, -7.107015379072188, -6.952345860909684, -6.377614176689024, -5.739969767980026], "dipole": [-1.6749770629527998, -1.1868876119696, -2.0004178998246]}


unique_id: eadd3826e435958106a52638fbd0ee65
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05886103259858309, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2ccccc2)occ3)c2ccccc2)o1\t\n", "E_opt": 1.8709950379852671, "E_homo_TB": -5.488019544780411, "DeltaU": 0.41388518143062525, "KS_gap": 2.5488905289024792, "Name": "A4---O-D10-H_H_H_H_H_H_H_H-O_O-p1", "InChI": "InChI=1S/C27H15N3O3/c1-3-7-16(8-4-1)22-18-12-14-31-26(18)23(17-9-5-2-6-10-17)19-15-21(32-27(19)22)25-24-20(11-13-28-25)29-33-30-24/h1-15H\n", "D_homo": -0.16182611268691094, "E_homo": -5.811671770154233, "E_lumo_TB": -3.7668993787391827, "E_gap": 1.7211201660412287, "Energy": -38862.665810322134, "CAN_SMILES": "c1ccc(cc1)c1c2cc(oc2c(c2c1occ2)c1ccccc1)c1nccc2c1non2\t\n", "E_lumo": -3.262781241251754, "V_oc": 1.6880195447804114, "Unit": "Monomer", "fold": 2, "D_lumo": 0.2520590687437143, "dip": 2.7630471013141675}

data:
  {"Val10": [-3.262781241251754, -1.789284688032268, -0.9915284839558935, -0.5558197709337253, -0.5072474468802298, -0.49347848555189994, -0.46906987228804253, -0.20000368727909923, 0.45043007286135095, 0.8887510789418586], "Occ10": [-8.94163423622105, -8.090353235834748, -7.814620261249834, -7.482205969576163, -7.454042185040943, -7.186363780719243, -7.144948051190156, -7.074225658912826, -6.446894365507062, -5.811671770154233], "dipole": [-0.7159163119472, -1.804877313251, -1.9657850855269998]}


unique_id: 786a28d6f54eee4cdb15eb88a374b473
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0577916040925491, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2ccccc2)scc3C)c2ccccc2)s1)C\t\n", "E_homo_TB": -5.476264226017883, "DeltaU": 0.14841089937689844, "E_lumo_TB": -3.378973859575802, "Name": "A4---O-D10-H_H_H_H_H_H_CH3_CH3-S_S-p1", "InChI": "InChI=1S/C29H19N3OS2/c1-16-15-34-28-21(16)23(18-9-5-3-6-10-18)29-22(24(28)19-11-7-4-8-12-19)17(2)27(35-29)26-25-20(13-14-30-26)31-33-32-25/h3-15H,1-2H3\n", "D_homo": -0.0378782493459191, "E_homo": -5.552020724709721, "KS_gap": 2.394112165195878, "E_gap": 2.097290366442081, "Energy": -58579.7905353775, "CAN_SMILES": "Cc1csc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(s1)c1nccc2c1non2)C\t\n", "E_lumo": -3.157908559513843, "Unit": "Monomer", "fold": 2, "D_lumo": 0.11053265003097934, "dip": 2.515021195661586}

data:
  {"Val10": [-3.157908559513843, -1.553361971201004, -0.743251797869567, -0.7035231742739907, -0.6352770181248776, -0.602024704403101, -0.5761194649079032, -0.4596275213375871, -0.26705254244314014, 0.5470304932478547], "Occ10": [-8.058924084976603, -7.810837878592446, -7.4836209616494305, -7.231834006765959, -7.223697802344674, -7.12173673891137, -7.099287345441268, -6.7550633122330215, -6.337831130321399, -5.552020724709721], "dipole": [-1.6779059168686, -1.246088434754, -1.3990092785741999]}


unique_id: 771d3b0df7e9b95df97de19d1680a15a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05612151176182073, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2ccccc2)scc3)c2ccccc2)s1\t\n", "E_opt": 1.8477782834306709, "E_homo_TB": -5.499529961068717, "DeltaU": 0.3256658679396276, "KS_gap": 2.4641270614365762, "Name": "A4---O-D10-H_H_H_H_H_H_H_H-S_S-p1", "InChI": "InChI=1S/C27H15N3OS2/c1-3-7-16(8-4-1)22-18-12-14-32-26(18)23(17-9-5-2-6-10-17)19-15-21(33-27(19)22)25-24-20(11-13-28-25)29-31-30-24/h1-15H\n", "D_homo": -0.10460056787766803, "E_homo": -5.708731096824053, "E_lumo_TB": -3.686734635511396, "E_gap": 1.812795325557321, "Energy": -56439.804478393926, "CAN_SMILES": "c1ccc(cc1)c1c2cc(sc2c(c2c1scc2)c1ccccc1)c1nccc2c1non2\t\n", "E_lumo": -3.2446040353874768, "V_oc": 1.699529961068717, "Unit": "Monomer", "fold": 1, "D_lumo": 0.22106530006195957, "dip": 2.5213806791923385}

data:
  {"Val10": [-3.2446040353874768, -1.7131744413221128, -1.0571623470466676, -0.7132104276986655, -0.6066778514132677, -0.5845549945754571, -0.5597109991352098, -0.37641510287507207, -0.18163600171265137, 0.4825667197561287], "Occ10": [-8.434169098252628, -7.8580224219587, -7.600847612642405, -7.345006161241304, -7.235725234967444, -7.176513258978423, -7.153465215015782, -7.059640356003764, -6.406675936963048, -5.708731096824053], "dipole": [-0.5637226616576, -1.9382190876331997, -1.5109215924304]}


unique_id: c78ede450f183ca452e8c1693ce509f2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06021095990997716, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2ccccc2)occ3F)c2ccccc2)o1)F\t\n", "E_homo_TB": -5.64353261590967, "DeltaU": 0.4622126030099012, "E_lumo_TB": -3.867282181783073, "Name": "A4---O-D10-H_H_H_H_H_H_F_F-O_O-p1", "InChI": "InChI=1S/C27H13F2N3O3/c28-16-13-33-25-19(15-9-5-2-6-10-15)21-22(29)27(24-23-17(11-12-30-24)31-35-32-23)34-26(21)18(20(16)25)14-7-3-1-4-8-14/h1-13H\n", "D_homo": -0.18005774132323715, "E_homo": -6.003648098556145, "KS_gap": 2.7006756401464, "E_gap": 1.7762504341265974, "Energy": -44264.76241592042, "CAN_SMILES": "Fc1coc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(o1)c1nccc2c1non2)F\t\n", "E_lumo": -3.302972458409745, "Unit": "Monomer", "fold": 3, "D_lumo": 0.28215486168666404, "dip": 2.342726260007206}

data:
  {"Val10": [-3.302972458409745, -1.992091148071877, -1.035937465947661, -0.6303789686404916, -0.5984600128339087, -0.5361187274520834, -0.47951904452139954, -0.35921750690767196, 0.1798672616210675, 0.8462196825857725], "Occ10": [-8.923103282338458, -8.068203167610912, -7.943656653777384, -7.529009553538074, -7.4507496073319945, -7.2193167691947515, -7.156077508074123, -7.139315294283112, -6.692885295167343, -6.003648098556145], "dipole": [-1.1651157782574, -1.2786273586968, -1.5798682319025998]}


unique_id: d9f2331aab4ca032c2cff18970605449
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06374453474224406, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2ccccc2)n(cc3OC)C)c2ccccc2)n1C)OC\t\n", "E_homo_TB": -4.736685965261606, "DeltaU": 0.16585339781851838, "E_lumo_TB": -3.1662624550233236, "Name": "A4---O-D10-H_H_H_H_H_H_OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C31H25N5O3/c1-35-17-21(37-3)24-22(18-11-7-5-8-12-18)29-25(23(28(24)35)19-13-9-6-10-14-19)31(38-4)30(36(29)2)27-26-20(15-16-32-27)33-39-34-26/h5-17H,1-4H3\n", "D_homo": -0.018258840022350675, "E_homo": -4.773203645306308, "KS_gap": 1.9021303058753194, "E_gap": 1.5704235102382826, "Energy": -46155.33776591079, "CAN_SMILES": "COc1c(c2nccc3c2non3)n(c2c1c(c1ccccc1)c1n(C)cc(c1c2c1ccccc1)OC)C\t\n", "E_lumo": -2.871073339430988, "Unit": "Monomer", "fold": 1, "D_lumo": 0.1475945577961677, "dip": 4.907959104798052}

data:
  {"Val10": [-2.871073339430988, -1.2254375582213544, -0.5499965343245108, -0.5200640096977067, -0.3887146493580861, -0.3362783084891304, -0.2735288523169395, 0.008598797983700049, 0.7826538848328506, 0.8600158553001268], "Occ10": [-7.604793263615939, -7.49695454080137, -7.255671180923307, -7.055803550574329, -6.950740389134247, -6.892399177498003, -6.746246823161127, -6.0166823524618165, -5.8027192241522165, -4.773203645306308], "dipole": [-1.0680114224226, -1.2636785879469998, -4.620663437463199]}


unique_id: 6225bdeef8358b67deb1498cba4c479a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.056637311211934833, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2ccccc2)scc3F)c2ccccc2)s1)F\t\n", "E_opt": 1.9562864063409506, "E_homo_TB": -5.639940712954452, "DeltaU": 0.38256487611657874, "KS_gap": 2.6172999533677386, "Name": "A4---O-D10-H_H_H_H_H_H_F_F-S_S-p1", "InChI": "InChI=1S/C27H13F2N3OS2/c28-16-13-34-25-19(15-9-5-2-6-10-15)21-22(29)27(24-23-17(11-12-30-24)31-33-32-23)35-26(21)18(20(16)25)14-7-3-1-4-8-14/h1-13H\n", "D_homo": -0.123675749480749, "E_homo": -5.88729221191595, "E_lumo_TB": -3.787770511819871, "E_gap": 1.852170201134581, "Energy": -61842.06286384554, "CAN_SMILES": "Fc1csc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(s1)c1nccc2c1non2)F\t\n", "E_lumo": -3.2699922585482115, "V_oc": 1.839940712954452, "Unit": "Monomer", "fold": 3, "D_lumo": 0.25888912663582975, "dip": 2.14709879106287}

data:
  {"Val10": [-3.2699922585482115, -1.903599720720635, -1.0453253941260676, -0.7482042701260018, -0.6539440289375936, -0.6255625533141785, -0.6053172821120494, -0.5085808047954238, -0.44648442188781773, 0.24903860489500904], "Occ10": [-8.462849899122311, -7.977943000168086, -7.724822687369422, -7.2828281441756255, -7.24922208243553, -7.197003432654771, -7.155342800651464, -7.0559940302765, -6.683851115007253, -5.88729221191595], "dipole": [-1.0990031855752, -1.3966162247152, -1.2048602979356]}


unique_id: b496b83117e20261a6104abb015b2fd2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0673414429539669, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)occ3OC)c2cc(c(c(c2)F)F)F)o1)OC\t\n", "E_opt": 1.9950844005361432, "E_homo_TB": -5.927048046897553, "DeltaU": 0.43108277739802503, "KS_gap": 2.7176827564116297, "Name": "A4---O-D10-F_F_F_F_F_F_OCH3_OCH3-O_O-p1", "InChI": "InChI=1S/C29H13F6N3O5/c1-39-17-9-41-26-19(11-7-14(32)23(35)15(33)8-11)21-27(18(20(17)26)10-5-12(30)22(34)13(31)6-10)42-29(28(21)40-2)25-24-16(3-4-36-25)37-43-38-24/h3-9H,1-2H3\n", "D_homo": -0.092981306045262, "E_homo": -6.113010658988077, "E_lumo_TB": -4.071530845281973, "E_gap": 1.8555172016155796, "Energy": -61304.88177667168, "CAN_SMILES": "COc1coc2c1c(c1cc(F)c(c(c1)F)F)c1oc(c(c1c2c1cc(F)c(c(c1)F)F)OC)c1nccc2c1non2\t\n", "E_lumo": -3.395327902576447, "V_oc": 2.127048046897553, "Unit": "Monomer", "fold": 2, "D_lumo": 0.33810147135276303, "dip": 3.556812544094672}

data:
  {"Val10": [-3.395327902576447, -2.209455699634523, -1.2260906314859392, -0.9941135656282086, -0.9600721217117251, -0.7578915235506765, -0.7143805172977132, -0.48218576035178756, -0.049551933950372745, 0.16729560127780982], "Occ10": [-8.364453527258197, -8.005372077280649, -7.960500501726466, -7.667869256420421, -7.57671111323879, -7.46149810481162, -7.412735301055954, -7.139995578933721, -6.8263299322308395, -6.113010658988077], "dipole": [-0.11867412074, -1.5662040595812, -3.1912124295708]}


unique_id: c08b53a39bc0588afbf8b7b14a2f4d24
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0591488330390207, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)scc3OC)c2cc(c(c(c2)F)F)F)s1)OC\t\n", "E_homo_TB": -5.929769185499989, "DeltaU": 0.307488662075349, "E_lumo_TB": -4.039013238982854, "Name": "A4---O-D10-F_F_F_F_F_F_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C29H13F6N3O3S2/c1-39-17-9-42-27-19(11-7-14(32)23(35)15(33)8-11)21-26(40-2)29(25-24-16(3-4-36-25)37-41-38-24)43-28(21)18(20(17)27)10-5-12(30)22(34)13(31)6-10/h3-9H,1-2H3\n", "D_homo": -0.0011428782130229465, "E_homo": -5.932054941926035, "KS_gap": 2.5057332706678332, "E_gap": 1.8907559465171353, "Energy": -78881.97585888747, "CAN_SMILES": "COc1csc2c1c(c1cc(F)c(c(c1)F)F)c1sc(c(c1c2c1cc(F)c(c(c1)F)F)OC)c1nccc2c1non2\t\n", "E_lumo": -3.4263216712582016, "Unit": "Monomer", "fold": 4, "D_lumo": 0.306345783862326, "dip": 3.5155355407708693}

data:
  {"Val10": [-3.4263216712582016, -2.018540615287562, -1.2334649170985428, -1.0655434539421724, -0.9576775197415809, -0.9155542941758603, -0.8490768781183311, -0.7234419088438275, -0.6476854101519891, -0.015456067261840595], "Occ10": [-8.200940308637776, -8.06077445922626, -7.828198742875993, -7.565091851406385, -7.520682869414619, -7.393796176382994, -7.382639508113004, -6.9319645327774335, -6.746246823161127, -5.932054941926035], "dipole": [1.2806666015126, -2.5560334084406, -2.0458681309236]}


unique_id: 12bf971c34ac775232593e22cb9c44d5
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.052409737270280504, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1c(c3c(c4c(c(c3n1C)C)c(cn4C)F)C)F)C)C)c1c(c(co1)C)C)non2\t\n", "E_opt": 1.472247550598695, "Energy": -51624.46218138716, "CAN_SMILES": "Cc1coc(c1C)c1cnc(c2c1non2)c1oc(c(c1C)C)c1n(C)c2c(c1F)c(C)c1c(c2C)c(F)cn1C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-O_O_O-D8-CH3_CH3_F_F-NCH3_NCH3-p1", "E_lumo": -2.930720697596401, "InChI": "InChI=1S/C31H27F2N5O3/c1-12-11-39-29(13(12)2)18-9-34-25(24-23(18)35-41-36-24)30-14(3)15(4)31(40-30)28-22(33)21-17(6)26-20(19(32)10-37(26)7)16(5)27(21)38(28)8/h9-11H,1-8H3\n", "E_homo": -4.870021756781005, "fold": 4, "KS_gap": 1.9393010591846043, "Unit": "Monomer", "dip": 4.026820296084788}

data:
  {"Val10": [-2.930720697596401, -1.369440213062306, -0.7887764466883332, -0.45878396837083174, 0.08762066299846252, 0.3765511598051939, 0.6179433652273557, 0.6999312713187742, 0.8054570263212705, 0.8814584274873281], "Occ10": [-7.893533280720499, -7.675760558367489, -7.608575646273326, -7.493362637846154, -7.3377679325588225, -6.942032745606449, -6.415247523560724, -6.033635045954998, -5.45811423153963, -4.870021756781005], "dipole": [-0.8573431261808, 3.9156176648087997, -0.3849451441286]}


unique_id: c247eda2b2ca3d0234e2e83d5258619c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06830183027385571, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2ccccc2)occ3OC)c2ccccc2)o1)OC\t\n", "E_homo_TB": -5.2895124837326515, "DeltaU": 0.37287762269190416, "E_lumo_TB": -3.4880370947614665, "Name": "A4---O-D10-H_H_H_H_H_H_OCH3_OCH3-O_O-p1", "InChI": "InChI=1S/C29H19N3O5/c1-33-19-15-35-26-21(17-11-7-4-8-12-17)23-27(20(22(19)26)16-9-5-3-6-10-16)36-29(28(23)34-2)25-24-18(13-14-30-25)31-37-32-24/h3-15H,1-2H3\n", "D_homo": -0.16666973939924912, "E_homo": -5.62285196253115, "KS_gap": 2.5472306343549933, "E_gap": 1.801475388971185, "Energy": -45096.83738331167, "CAN_SMILES": "COc1coc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(o1)c1nccc2c1non2)OC\t\n", "E_lumo": -3.0756213281761564, "Unit": "Monomer", "fold": 0, "D_lumo": 0.20620788329265505, "dip": 4.271624137166253}

data:
  {"Val10": [-3.0756213281761564, -1.6943985849652994, -0.7751707536761496, -0.4768251173049872, -0.4586207000546855, -0.419164190319353, -0.24381401877833048, -0.04756550277059394, 0.4349467942134861, 0.8607777741088091], "Occ10": [-7.937915051326241, -7.671542793533711, -7.614616573970735, -7.2214936800767004, -7.116702632496862, -6.990196898869579, -6.9155288556187156, -6.698354783758241, -6.366675199507228, -5.62285196253115], "dipole": [-0.3162552210024, -1.4612668050981998, -4.001431584911599]}


unique_id: d8cc5592aa73e4c750b550ac988f72f4
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06835031364458531, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2ccccc2)n(cc3SC)C)c2ccccc2)n1C)SC\t\n", "Energy": -63732.61754134595, "CAN_SMILES": "CSc1c(c2nccc3c2non3)n(c2c1c(c1ccccc1)c1n(C)cc(c1c2c1ccccc1)SC)C\t\n", "Name": "A4---O-D10-H_H_H_H_H_H_SCH3_SCH3-NCH3_NCH3-p1", "E_lumo": -3.0531991460920778, "InChI": "InChI=1S/C31H25N5OS2/c1-35-17-21(38-3)24-22(18-11-7-5-8-12-18)29-25(23(28(24)35)19-13-9-6-10-14-19)31(39-4)30(36(29)2)27-26-20(15-16-32-27)33-37-34-26/h5-17H,1-4H3\n", "E_homo": -4.770128758685554, "fold": 2, "KS_gap": 1.7169296125934763, "Unit": "Monomer", "dip": 3.23347497126359}

data:
  {"Val10": [-3.0531991460920778, -1.1393407328402565, -0.5967456955143737, -0.5313567348978191, -0.524091294829313, -0.46487931884028993, -0.4255588660350793, -0.291570001251095, 0.5909496702911834, 0.6811282035759365], "Occ10": [-7.448681541994143, -7.219806574143189, -7.191234618817604, -7.030252059097448, -7.011476202740634, -6.904644301208968, -5.98772943773189, -5.87570016146957, -5.752623062481358, -4.770128758685554], "dipole": [-1.2073545132853998, -0.9454225044933999, -2.8467229856511995]}


unique_id: 564298c34eff4c0f28d083058707865a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06977290485631828, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2ccccc2)occ3SC)c2ccccc2)o1)SC\t\n", "E_homo_TB": -5.575803476095019, "DeltaU": 0.1722208621482202, "E_lumo_TB": -3.501996535791967, "Name": "A4---O-D10-H_H_H_H_H_H_SCH3_SCH3-O_O-p1", "InChI": "InChI=1S/C29H19N3O3S2/c1-36-19-15-33-26-21(17-11-7-4-8-12-17)23-27(20(22(19)26)16-9-5-3-6-10-16)34-28(29(23)37-2)25-24-18(13-14-30-25)31-35-32-24/h3-15H,1-2H3\n", "D_homo": -0.026095719197368084, "E_homo": -5.627994914489755, "KS_gap": 2.4182486645994925, "E_gap": 2.073806940303052, "Energy": -62674.029342161855, "CAN_SMILES": "CSc1coc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(o1)c1nccc2c1non2)SC\t\n", "E_lumo": -3.2097462498902627, "Unit": "Monomer", "fold": 0, "D_lumo": 0.1461251429508521, "dip": 2.888475115442476}

data:
  {"Val10": [-3.2097462498902627, -1.6315947060210598, -0.8168585970654803, -0.6022151841052715, -0.5115196344860554, -0.45821252926432, -0.409014343332264, -0.2808759265435187, 0.26487563156119076, 0.31611467144507427], "Occ10": [-7.912009811831044, -7.573173633055623, -7.352434869625957, -7.133519269059922, -7.034224921457005, -7.002115485948253, -6.5291271740727, -6.430649168050516, -6.197529223979762, -5.627994914489755], "dipole": [-0.7661541758117999, -1.134861629794, -2.5433020569012]}


unique_id: 76be21d6e3e2a7627f4b86e9d95785fb
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0693271613288211, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2ccccc2)scc3SC)c2ccccc2)s1)SC\t\n", "E_homo_TB": -5.406439809479358, "DeltaU": 0.0889540209136559, "E_lumo_TB": -3.3067004182950828, "Name": "A4---O-D10-H_H_H_H_H_H_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C29H19N3OS4/c1-34-19-15-36-26-21(17-11-7-4-8-12-17)23-27(20(22(19)26)16-9-5-3-6-10-16)37-29(28(23)35-2)25-24-18(13-14-30-25)31-33-32-24/h3-15H,1-2H3\n", "D_homo": -0.015483278647864473, "E_homo": -5.437406366775087, "KS_gap": 2.277647433011587, "E_gap": 2.099739391184275, "Energy": -80250.97350868862, "CAN_SMILES": "CSc1csc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(s1)c1nccc2c1non2)SC\t\n", "E_lumo": -3.1597589337635, "Unit": "Monomer", "fold": 4, "D_lumo": 0.07347074226579142, "dip": 2.5575954096446787}

data:
  {"Val10": [-3.1597589337635, -1.637662845104494, -0.7935656506286219, -0.709618524743449, -0.6274401389498598, -0.5734799604635397, -0.5154652854595887, -0.4722536044528935, -0.3281148926818202, 0.0005986504925360794], "Occ10": [-7.645066114932002, -7.517172600617476, -7.274147712033852, -7.122906828510418, -7.056864794629279, -7.035476645214126, -6.538515102251107, -6.36294723962189, -6.13888868709725, -5.437406366775087], "dipole": [-1.0145170735828, -1.0676682867126, -2.090964805154]}


unique_id: 7bf25a987e0cccef69e80bcfe030ea28
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.033205541478016395, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3F)C)c2cc(c(c(c2)OC)OC)OC)n1C)F\t\n", "E_opt": 1.6325280565579305, "E_homo_TB": -4.9427850030101625, "DeltaU": 0.22732391884756442, "KS_gap": 2.1046918634407095, "Name": "A4---O-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C35H31F2N5O7/c1-41-15-18(36)26-24(16-11-20(43-3)34(47-7)21(12-16)44-4)32-27(25(31(26)41)17-13-22(45-5)35(48-8)23(14-17)46-6)28(37)33(42(32)2)30-29-19(9-10-38-30)39-49-40-29/h9-15H,1-8H3\n", "D_homo": -0.061715423503265754, "E_homo": -5.066215850016694, "E_lumo_TB": -3.292740977264582, "E_gap": 1.6500440257455806, "Energy": -64027.291605265884, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2c(F)cn(c2c(c2c1n(C)c(c2F)c1nccc2c1non2)c1cc(OC)c(c(c1)OC)OC)C\t\n", "E_lumo": -2.9615239865759846, "V_oc": 1.1427850030101625, "Unit": "Monomer", "fold": 2, "D_lumo": 0.16560849534429867, "dip": 3.6206938061468}

data:
  {"Val10": [-2.9615239865759846, -1.346990819592203, -0.45241650404112976, -0.33597898324286235, -0.3171759155000246, -0.14299583355804987, -0.02021805981610486, 0.040735444878477765, 0.6507330853867183, 0.724965746461192], "Occ10": [-7.629201876879796, -7.602017702241452, -7.389523988777169, -6.519548766192123, -6.289068326565733, -6.195923752204324, -6.164004796397741, -6.098779104097333, -5.989743080297694, -5.066215850016694], "dipole": [-1.8028220574354, -1.0642143080732, -2.9540995537703996]}


unique_id: ce51f1b0aec6165db974c14d90658c01
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03507458342238997, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)occ3F)c2cc(c(c(c2)OC)OC)OC)o1)F\t\n", "E_opt": 1.9286151478881948, "E_homo_TB": -5.447120831585784, "DeltaU": 0.34969352179914504, "KS_gap": 2.4938418949751853, "Name": "A4---O-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_F_F-O_O-p1", "InChI": "InChI=1S/C33H25F2N3O9/c1-39-18-9-14(10-19(40-2)29(18)43-5)22-24-16(34)13-45-31(24)23(15-11-20(41-3)30(44-6)21(12-15)42-4)25-26(35)33(46-32(22)25)28-27-17(7-8-36-28)37-47-38-27/h7-13H,1-6H3\n", "D_homo": -0.12816562817477095, "E_homo": -5.703452087935326, "E_lumo_TB": -3.652665980208889, "E_gap": 1.7944548513768952, "Energy": -62968.495987291826, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2occ(c2c(c2c1c(F)c(o2)c1nccc2c1non2)c1cc(OC)c(c(c1)OC)OC)F\t\n", "E_lumo": -3.209610192960141, "V_oc": 1.6471208315857842, "Unit": "Monomer", "fold": 2, "D_lumo": 0.22152789362437408, "dip": 2.511062189020899}

data:
  {"Val10": [-3.209610192960141, -1.8826197420958477, -0.8869007046922015, -0.5216150587010957, -0.40359927751341496, -0.19426208482795776, -0.006476309873799404, 0.051184617111834786, 0.39070108053786484, 0.8094571000668523], "Occ10": [-7.797912470230872, -7.6805769736938005, -7.647651196604317, -7.323073784105665, -6.9336244273249195, -6.373505257399345, -6.259870509361587, -6.209202908584215, -6.162997975114839, -5.703452087935326], "dipole": [-0.8161071099498, -1.4873519817723997, -1.8512662111477998]}


unique_id: a6ea66a4c13c181a2dd203bda2c0606f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05687914076466762, "SMILES": "c12c(c(cnc1c1c(c(c(c3ccc(s3)c3cccs3)n1C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.1604833682067692, "E_homo_TB": -4.69932473225015, "DeltaU": 0.26569197314192206, "KS_gap": 2.9391834386499793, "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-H_H-S_S-p1", "InChI": "InChI=1S/C28H28N6S2/c1-15-14-32(5)26(16(15)2)19-13-29-25(24-23(19)30-34(7)31-24)28-18(4)17(3)27(33(28)6)22-11-10-21(36-22)20-9-8-12-35-20/h8-14H,1-7H3\n", "D_homo": -0.17183990274387906, "E_homo": -5.043004537737908, "E_lumo_TB": -2.291525239884015, "E_gap": 2.407799492366135, "Energy": -60114.69091451888, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2c1n(C)cc(c1C)C)c1c(C)c(c(n1C)c1ccc(s1)c1cccs1)C\t\n", "E_lumo": -2.103821099087929, "V_oc": 0.8993247322501501, "Unit": "Monomer", "fold": 1, "D_lumo": 0.093852070398043, "dip": 4.231418687177055}

data:
  {"Val10": [-2.103821099087929, -1.5268852925992948, -0.3358701376987649, -0.1225328712677257, -0.009551196494552903, 0.3849594780867234, 0.3941025037909108, 0.6197121053189396, 0.8688323443720217, 1.053570444091451], "Occ10": [-7.701774643406782, -7.172894144637182, -7.136022716574162, -7.046143508535677, -7.006686998800347, -6.2321421070027565, -6.12985450693716, -5.980899379839774, -5.553136391536721, -5.043004537737908], "dipole": [0.6564061586746, -2.4601061351783997, 3.3796320605508]}


unique_id: 525446f5bddbf71edb7e5c6218551178
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03252927339596402, "SMILES": "c1(nccc2c1non2)c1cc2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3)C)c2cc(c(c(c2)OC)OC)OC)n1C\t\n", "E_opt": 1.5585811150449445, "E_homo_TB": -4.872144244890906, "DeltaU": 0.23905202622406607, "KS_gap": 2.0749226071300515, "Name": "A4---O-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_H_H-NCH3_NCH3-p1", "InChI": "InChI=1S/C35H33N5O7/c1-39-12-10-20-28(18-13-24(41-3)34(45-7)25(14-18)42-4)33-21(17-23(40(33)2)31-30-22(9-11-36-31)37-47-38-30)29(32(20)39)19-15-26(43-5)35(46-8)27(16-19)44-6/h9-17H,1-8H3\n", "D_homo": -0.04182390031945271, "E_homo": -4.955792045529812, "E_lumo_TB": -3.275325690208987, "E_gap": 1.5968185546819194, "Energy": -58625.07322871515, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2c(cc(n2C)c2nccc3c2non3)c(c2c1ccn2C)c1cc(OC)c(c(c1)OC)OC\t\n", "E_lumo": -2.88086943839976, "V_oc": 1.0721442448909062, "Unit": "Monomer", "fold": 2, "D_lumo": 0.19722812590461336, "dip": 3.8954454655876445}

data:
  {"Val10": [-2.88086943839976, -1.1819265519683912, -0.40169448049170925, -0.27774661715071647, -0.23314715545677853, -0.03360606174009355, 0.014558091523036476, 0.19769071946702801, 0.7467892780527347, 0.7742455665513212], "Occ10": [-7.611487264577932, -7.486206043321745, -7.282692087245502, -6.591604516384648, -6.259435127185197, -6.183052766614798, -6.117446114910049, -6.0893911759189265, -5.729493384360644, -4.955792045529812], "dipole": [-1.0008724727056, -1.9134304555935997, -3.2421495277599996]}


unique_id: 3a86371dcc03c09224224594b4eb74e3
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03689897251197452, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)n(cc3OC)C)c2cc(c(c(c2)OC)OC)OC)n1C)OC\t\n", "E_opt": 1.563851960519969, "E_homo_TB": -4.644357732480927, "DeltaU": 0.1577716161692817, "KS_gap": 1.9128515919689195, "Name": "A4---O-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C37H37N5O9/c1-41-17-25(47-7)28-26(18-13-21(43-3)35(48-8)22(14-18)44-4)33-29(27(32(28)41)19-15-23(45-5)36(49-9)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": -0.024735149896150332, "E_homo": -4.6938280322732275, "E_lumo_TB": -3.0470493728505708, "E_gap": 1.5973083596303561, "Energy": -64858.98652483423, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2c(OC)cn(c2c(c2c1n(C)c(c2OC)c1nccc2c1non2)c1cc(OC)c(c(c1)OC)OC)C\t\n", "E_lumo": -2.780976440304308, "V_oc": 0.8443577324809268, "Unit": "Monomer", "fold": 4, "D_lumo": 0.13303646627313137, "dip": 7.665634932144729}

data:
  {"Val10": [-2.780976440304308, -1.1382794887853063, -0.4129599943057973, -0.2790527636798861, -0.19896965461017327, -0.1294173519318906, 0.10841016192107909, 0.18264282299555293, 0.5844733604173841, 0.6922304490738783], "Occ10": [-7.433660856908692, -7.308379635652505, -7.1397234650734775, -6.481616094074155, -6.28531315529437, -6.055757902792808, -5.965905906140347, -5.923047973151969, -5.7036969904095445, -4.6938280322732275], "dipole": [0.5629057444932, -1.0192668343329998, -7.5766873471302]}


unique_id: 12ac95ca64c6f4b4ccba512309aa8452
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06405022597219172, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1c(c3c(c4c(c(c3o1)C)c(co4)C)C)C)C)C)c1c(c(co1)C)C)non2\t\n", "E_opt": 1.4324590619507944, "Energy": -47303.97879810303, "CAN_SMILES": "Cc1c(C)c(oc1c1oc2c(c1C)c(C)c1c(c2C)c(C)co1)c1ncc(c2c1non2)c1occ(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-O_O_O-D8-CH3_CH3_CH3_CH3-O_O-p1", "E_lumo": -2.923809005546212, "InChI": "InChI=1S/C31H27N3O5/c1-12-10-35-26(14(12)3)20-9-32-25(24-23(20)33-39-34-24)29-15(4)16(5)30(38-29)31-19(8)22-18(7)27-21(13(2)11-36-27)17(6)28(22)37-31/h9-11H,1-8H3\n", "E_homo": -5.133509607654953, "fold": 1, "KS_gap": 2.2097006021087413, "Unit": "Monomer", "dip": 3.784967477193292}

data:
  {"Val10": [-2.923809005546212, -1.4747754883626316, -0.7725584606178104, -0.4361713065845826, 0.0019320084077300743, 0.46346432676702287, 0.5776705139112922, 0.6870330743432241, 0.7259725677440937, 0.988371963177067], "Occ10": [-8.15323874893706, -7.923710707821521, -7.661801117336987, -7.577037649871083, -7.384870841767001, -7.218990232562459, -6.6903546362670765, -6.216876519443087, -5.7857665306590365, -5.133509607654953], "dipole": [-0.9636214058534, 3.4744348653826003, -1.151396958397]}


unique_id: e1f0cc77cfc7a24166982e48321a2a1a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04007216286011097, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)scc3SC)c2cc(c(c(c2)OC)OC)OC)s1)SC\t\n", "E_homo_TB": -5.407555476306356, "DeltaU": 0.0582051547061222, "E_lumo_TB": -3.2649581521337043, "Name": "A4---O-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C35H31N3O7S4/c1-39-19-11-16(12-20(40-2)30(19)43-5)24-26-23(46-7)15-48-32(26)25(17-13-21(41-3)31(44-6)22(14-17)42-4)27-33(24)49-35(34(27)47-8)29-28-18(9-10-36-29)37-45-38-28/h9-15H,1-8H3\n", "D_homo": 0.005061317800532095, "E_homo": -5.397432840705291, "KS_gap": 2.2590076335848956, "E_gap": 2.1425973241726513, "Energy": -98954.74594880381, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2scc(c2c(c2c1c(SC)c(s2)c1nccc2c1non2)c1cc(OC)c(c(c1)OC)OC)SC\t\n", "E_lumo": -3.1384252071203957, "Unit": "Monomer", "fold": 4, "D_lumo": 0.06326647250665429, "dip": 4.5164209769482655}

data:
  {"Val10": [-3.1384252071203957, -1.6047914907870582, -0.7186799162895633, -0.5999294276792246, -0.5209619854365108, -0.4372053392535085, -0.3932589508241554, -0.2260449837044187, -0.04800088494698382, 0.19241171057830078], "Occ10": [-7.408571958994226, -7.349305560233153, -6.670980129417727, -6.577808343670294, -6.517154164221979, -6.2896125542862205, -6.142371744508369, -6.041771250376284, -6.016002067811208, -5.397432840705291], "dipole": [-0.7988234913243999, 1.2958809847194, -4.2521326348279995]}


unique_id: a577cff7430d93a238935702fc3d93f0
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04034733174193216, "SMILES": "c1(nccc2c1non2)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_homo_TB": -5.038813984290155, "DeltaU": 0.13526779992712923, "E_lumo_TB": -3.3344832434259613, "Name": "A4---O-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_CH3_CH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C37H37N5OS6/c1-18-17-41(3)34-27(18)29(20-13-23(44-5)36(48-9)24(14-20)45-6)35-28(30(34)21-15-25(46-7)37(49-10)26(16-21)47-8)19(2)33(42(35)4)32-31-22(11-12-38-32)39-43-40-31/h11-17H,1-10H3\n", "D_homo": 0.014313189048817065, "E_homo": -5.010187606192521, "KS_gap": 1.9748663407184526, "E_gap": 1.7043307408641941, "Energy": -113496.6140897519, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2c(C)cn(c2c(c2c1n(C)c(c2C)c1nccc2c1non2)c1cc(SC)c(c(c1)SC)SC)C\t\n", "E_lumo": -3.0353212654740687, "Unit": "Monomer", "fold": 4, "D_lumo": 0.1495809889759463, "dip": 5.2892032141676015}

data:
  {"Val10": [-3.0353212654740687, -1.4460130533348754, -1.2133557028265354, -1.1446741645010325, -0.9538135029261207, -0.5543231447023851, -0.4825395083701043, -0.25110667023286093, 0.20125541103622013, 0.3003592789369656], "Occ10": [-7.350883820622567, -6.63840810034656, -6.412608019116361, -6.402294903813125, -6.2797348211593755, -6.105010511496912, -6.001770512920464, -5.964354857136958, -5.8113452335219415, -5.010187606192521], "dipole": [-1.2470372685358, 0.7924396420707999, -5.078642348632]}


unique_id: 17df18b756b64988131647d3577121a6
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0388007711588465, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3s1)C)c(cs4)C)C)C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -66470.44308543766, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1c(C)c(c(n1C)c1sc2c(c1C)c(C)c1c(c2C)c(C)cs1)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-CH3_CH3_CH3_CH3-S_S-p1", "E_lumo": -1.983410715930104, "InChI": "InChI=1S/C34H36N6S2/c1-15-13-38(9)29(17(15)3)23-12-35-28(27-26(23)36-40(11)37-27)30-18(4)19(5)31(39(30)10)34-22(8)25-21(7)32-24(16(2)14-41-32)20(6)33(25)42-34/h12-14H,1-11H3\n", "E_homo": -5.102352570657053, "fold": 0, "KS_gap": 3.118941854726949, "Unit": "Monomer", "dip": 2.978669569774496}

data:
  {"Val10": [-1.983410715930104, -1.1920763989554801, -0.21703801493035316, -0.08032801154393211, -0.058586114110462675, 0.3459927732998295, 0.46463441636607067, 0.6267870656852751, 0.6851010659354941, 0.8800706468000855], "Occ10": [-7.624848055115897, -7.150852921957443, -7.046987061502433, -6.629509977116592, -6.242482433692016, -6.08106449179547, -5.966695036335054, -5.716731244315216, -5.320152504396089, -5.102352570657053], "dipole": [0.41882788918159997, -2.6957890246791996, 1.1957328880495999]}


unique_id: e3082c1817c1160b8ab7a5dbcf93ada5
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.045240283043340906, "SMILES": "c12c(c(cnc1c1c(c(c(c3cc(c(c4c(cco4)SC)o3)SC)n1C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.043033583846409, "Energy": -66349.37645072537, "CAN_SMILES": "CSc1cc(oc1c1occc1SC)c1c(C)c(c(n1C)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1C)C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-SCH3_SCH3-O_O-p1", "E_lumo": -2.0521194656416313, "InChI": "InChI=1S/C30H32N6O2S2/c1-15-14-34(5)26(16(15)2)19-13-31-25(24-23(19)32-36(7)33-24)28-18(4)17(3)27(35(28)6)20-12-22(40-9)30(38-20)29-21(39-8)10-11-37-29/h10-14H,1-9H3\n", "E_homo": -4.655840937383211, "fold": 3, "KS_gap": 2.6037214717415793, "Unit": "Monomer", "dip": 4.339902051522458}

data:
  {"Val10": [-2.0521194656416313, -1.0358286204035636, -0.20590855804638694, -0.08402876004324605, 0.3192711922239009, 0.39627941467286015, 0.5680376832586662, 0.6764478451797453, 0.9629293172442837, 1.0492166223275523], "Occ10": [-7.699216773120492, -7.111859005784525, -7.05787161591218, -6.740396375165888, -6.241366766865017, -6.109146642172617, -5.9710488580989525, -5.775154090109534, -5.311281592552144, -4.655840937383211], "dipole": [0.9390162878749999, 0.19349041425, 4.2326776025948]}


unique_id: bb419387d16e6322d4c7619685daf8e6
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04162199215068224, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)n(cc3OC)C)c2cc(c(c(c2)SC)SC)SC)n1C)OC\t\n", "E_opt": 1.6245496781775728, "E_homo_TB": -5.015194501221004, "DeltaU": 0.14895512709738634, "KS_gap": 1.9994110109124317, "Name": "A4---O-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C37H37N5O3S6/c1-41-17-21(43-3)28-26(18-13-22(46-5)36(50-9)23(14-18)47-6)33-29(27(32(28)41)19-15-24(48-7)37(51-10)25(16-19)49-8)35(44-4)34(42(33)2)31-30-20(11-12-38-31)39-45-40-30/h11-17H,1-10H3\n", "D_homo": 0.030694443435486107, "E_homo": -4.953805614350032, "E_lumo_TB": -3.3136937445033454, "E_gap": 1.701500756717659, "Energy": -117590.42803972399, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2c(OC)cn(c2c(c2c1n(C)c(c2OC)c1nccc2c1non2)c1cc(SC)c(c(c1)SC)SC)C\t\n", "E_lumo": -2.9543946034376005, "V_oc": 1.2151945012210044, "Unit": "Monomer", "fold": 4, "D_lumo": 0.17964957053287245, "dip": 7.862070071470255}

data:
  {"Val10": [-2.9543946034376005, -1.5606001998834858, -1.1711780544887662, -1.0953127102528304, -0.9994742086750088, -0.6416444824545796, -0.3747552083275857, -0.17954072498877507, 0.24250787224916087, 0.3235705912157509], "Occ10": [-7.063640429749346, -6.592393646579355, -6.48550732227564, -6.363491467342378, -6.197311532891566, -6.0038657896443395, -5.951130123529116, -5.941415658718418, -5.865577525868505, -4.953805614350032], "dipole": [-0.1233740632686, -1.0573622692064, -7.789666853009799]}


unique_id: 4f94b34423ce39d9bd58d2b33e9bc660
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04269865346987192, "SMILES": "c1(nccc2c1non2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)n(cc3SC)C)c2cc(c(c(c2)SC)SC)SC)n1C)SC\t\n", "E_opt": 1.8037420974578708, "Energy": -135167.97251391673, "CAN_SMILES": "CSc1cc(cc(c1SC)SC)c1c2c(SC)cn(c2c(c2c1n(C)c(c2SC)c1nccc2c1non2)c1cc(SC)c(c(c1)SC)SC)C\t\n", "Name": "A4---O-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3-NCH3_NCH3-p1", "E_lumo": -3.1913241415517657, "InChI": "InChI=1S/C37H37N5OS8/c1-41-17-25(48-7)28-26(18-13-21(44-3)35(49-8)22(14-18)45-4)33-29(27(32(28)41)19-15-23(46-5)36(50-9)24(16-19)47-6)37(51-10)34(42(33)2)31-30-20(11-12-38-31)39-43-40-30/h11-17H,1-10H3\n", "E_homo": -4.943274807958602, "fold": 3, "KS_gap": 1.7519506664068363, "Unit": "Monomer", "dip": 2.851075544161956}

data:
  {"Val10": [-3.1913241415517657, -1.3492765760182497, -1.1706882495403275, -0.9540584054003399, -0.8067087500783913, -0.6571005497164202, -0.5106488701332758, -0.4582669520363687, 0.23238523664809627, 0.3685238009280056], "Occ10": [-6.565808122433548, -6.296333766634239, -6.23540747332568, -6.094751818965727, -6.067105050764969, -6.04362162462594, -6.004083480732535, -5.878992739178519, -5.7841610588835985, -4.943274807958602], "dipole": [-2.2411456467861997, 0.4666955749012, -1.6994390806314]}


unique_id: a762a35b95578709780e1452f7c80538
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03944113728140376, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3o1)C)c(co4)C)C)C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -48893.636355458286, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1c(C)c(c(n1C)c1oc2c(c1C)c(C)c1c(c2C)c(C)co1)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-CH3_CH3_CH3_CH3-O_O-p1", "E_lumo": -1.99927495398231, "InChI": "InChI=1S/C34H36N6O2/c1-15-13-38(9)29(17(15)3)23-12-35-28(27-26(23)36-40(11)37-27)30-18(4)19(5)31(39(30)10)34-22(8)25-21(7)32-24(16(2)14-41-32)20(6)33(25)42-34/h12-14H,1-11H3\n", "E_homo": -5.016772761610418, "fold": 4, "KS_gap": 3.017497807628108, "Unit": "Monomer", "dip": 3.0076334164202683}

data:
  {"Val10": [-1.99927495398231, -0.9450514366262743, -0.19709206897449194, -0.06000110618372977, 0.5569354377607243, 0.6484473289606715, 0.6946250510440226, 0.8266274846482281, 0.9226292545421957, 1.0325632540806395], "Occ10": [-7.682100811311165, -7.172622030776938, -7.107042590458212, -6.911120611082769, -6.217529592707671, -6.094670184807653, -5.969797134341832, -5.759126583741181, -5.3992287921829, -5.016772761610418], "dipole": [1.24811166457, -2.7311457282375997, 0.17005602447919999]}


unique_id: fdc8a01be83dafedd41d97976eb17e06
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04889128280870425, "SMILES": "c12c(c(cnc1c1c(c(c(c3cc(c(c4c(cco4)C)o3)C)n1C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.079167583346134, "Energy": -44678.128191856886, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1n(C)c(c(c1C)C)c1cc(c(o1)c1occc1C)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-CH3_CH3-O_O-p1", "E_lumo": -2.0430580740955167, "InChI": "InChI=1S/C30H32N6O2/c1-15-10-11-37-29(15)30-16(2)12-22(38-30)27-19(5)20(6)28(35(27)8)25-24-23(32-36(9)33-24)21(13-31-25)26-18(4)17(3)14-34(26)7/h10-14H,1-9H3\n", "E_homo": -4.796959185305579, "fold": 4, "KS_gap": 2.7539011112100624, "Unit": "Monomer", "dip": 4.510996222632427}

data:
  {"Val10": [-2.0430580740955167, -0.948207957405101, -0.17325489481714623, -0.08032801154393211, 0.35557118118040676, 0.5962286791799106, 0.9555550316316802, 1.0119642348601934, 1.0993944181564854, 1.1722937213157651], "Occ10": [-7.672168655412271, -7.5558399801581, -7.482287603734237, -7.092212385074932, -7.032401758593373, -6.141963573718003, -6.0196756049244975, -5.957279896770624, -5.411664395596035, -4.796959185305579], "dipole": [0.771422452746, -0.4554010723756, 4.4211541686852]}


unique_id: e450b2e2c44d6f26c7f2f98c428ad48e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.28514992088471713, "SMILES": "c1(nccc2c1nsn2)c1cc2c(s1)c1c([SiH2]2)ccs1\t\n", "E_homo_TB": -4.99410567705212, "DeltaU": 0.6253176508399587, "E_lumo_TB": -3.6377541406675347, "Name": "A4---S-D6-S_S-Si-p1", "InChI": "InChI=1S/C13H7N3S3Si/c1-3-14-11(10-6(1)15-19-16-10)7-5-9-13(18-7)12-8(20-9)2-4-17-12/h1-5H,20H2\n", "D_homo": -0.37486405387168276, "E_homo": -5.743833784795486, "KS_gap": 2.606986838064503, "E_gap": 1.3563515363845857, "Energy": -58454.49217911152, "CAN_SMILES": "c1cc2c(s1)c1c([SiH2]2)cc(s1)c1nccc2c1nsn2\t\n", "E_lumo": -3.1368469467309827, "Unit": "Monomer", "fold": 2, "D_lumo": 0.25045359696827596, "dip": 1.5829360306978641}

data:
  {"Val10": [-3.1368469467309827, -1.9627572739376093, -0.7308706172284798, -0.4624575054841213, -0.30879480860451947, -0.13959441030500397, 0.019292872691276376, 0.1565743151842091, 0.8475258291149421, 0.9805350840020491], "Occ10": [-9.223081601871083, -8.967403418786128, -8.69126227341085, -8.226872759518997, -8.074788323028809, -7.552275288588908, -7.367346709167309, -7.2623651818853, -7.129410349770242, -5.743833784795486], "dipole": [1.3762731064296, 0.7799009548782, -0.0575613966144]}


unique_id: efa8833d466f84f2b077e72a77d1317b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05765484725006608, "SMILES": "c12c(c(cnc1c1c(c(c(c3cc(c(c4c(cco4)F)o3)F)n1C)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "E_opt": 2.0955270686317817, "Energy": -47940.00670898298, "CAN_SMILES": "Cn1nc2c(n1)c(ncc2c1n(C)cc(c1C)C)c1c(C)c(c(n1C)c1cc(c(o1)c1occc1F)F)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-F_F-O_O-p1", "E_lumo": -2.165400465661072, "InChI": "InChI=1S/C28H26F2N6O2/c1-13-12-34(5)24(14(13)2)17-11-31-23(22-21(17)32-36(7)33-22)26-16(4)15(3)25(35(26)6)20-10-19(30)28(38-20)27-18(29)8-9-37-27/h8-12H,1-7H3\n", "E_homo": -4.996391433478167, "fold": 1, "KS_gap": 2.8309909678170952, "Unit": "Monomer", "dip": 4.277713987732801}

data:
  {"Val10": [-2.165400465661072, -1.2405670888509026, -0.32580192486974896, -0.1775270824229719, 0.13205685637625422, 0.5240368720572643, 0.8648050592404153, 0.9878277354565796, 1.0614617460385174, 1.115449135910862], "Occ10": [-7.952255451761083, -7.915003064293725, -7.800116592498846, -7.203996758863032, -7.157900670937755, -6.336144024387888, -6.2326591233372195, -6.030777850422439, -5.530496518364448, -4.996391433478167], "dipole": [1.6199711377667998, -0.8933533126358, 3.8570001727313996]}


unique_id: 63fead2341e573916f3bb2cc6e97979d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06560813879045786, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)F)F)F)n(cc3OC)C)c2cc(c(c(c2)F)F)F)n1C)OC\t\n", "E_opt": 1.7494200075016124, "E_homo_TB": -5.194027730173146, "DeltaU": 0.13687327170256713, "KS_gap": 1.951328491807375, "Name": "A4---S-D10-F_F_F_F_F_F_OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C31H19F6N5O2S/c1-41-11-19(43-3)22-20(12-7-14(32)24(36)15(33)8-12)29-23(21(28(22)41)13-9-16(34)25(37)17(35)10-13)31(44-4)30(42(29)2)27-26-18(5-6-38-27)39-45-40-26/h5-11H,1-4H3\n", "D_homo": 0.04451782753586464, "E_homo": -5.104992075101417, "E_lumo_TB": -3.5164457817709054, "E_gap": 1.6775819484022407, "Energy": -71153.66588001527, "CAN_SMILES": "COc1cn(c2c1c(c1cc(F)c(c(c1)F)F)c1c(c2c2cc(F)c(c(c2)F)F)c(c(n1C)c1nccc2c1nsn2)OC)C\t\n", "E_lumo": -3.153663583294042, "V_oc": 1.394027730173146, "Unit": "Monomer", "fold": 2, "D_lumo": 0.18139109923843177, "dip": 1.9454469970980277}

data:
  {"Val10": [-3.153663583294042, -1.5969818229980648, -0.9337315000401375, -0.9059486749092587, -0.8279064197913734, -0.7533200106985828, -0.5907319792029885, -0.40177611464978236, -0.363516905899522, 0.18043870072757917], "Occ10": [-7.902104867318175, -7.664658312869546, -7.4496611518910205, -7.388489956108242, -7.363999708686311, -7.233766015173691, -7.1476419784065675, -6.312878289337054, -6.095241623914165, -5.104992075101417], "dipole": [0.6816164663755999, -0.0339711978138, -1.8218147460711998]}


unique_id: 70f863f1f890941269a824e9f6d3f03a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.16824576542181513, "SMILES": "c1(nccc2c1non2)c1cc2c(s1)c1c([SiH2]2)cc(s1)c1cnc(c2c1non2)c1cc2c(s1)c1c([SiH2]2)ccs1\t\n", "Energy": -99295.93502265803, "CAN_SMILES": "c1cc2c(s1)c1c([SiH2]2)cc(s1)c1ncc(c2c1non2)c1cc2c(s1)c1c([SiH2]2)cc(s1)c1nccc2c1non2\t\n", "Name": "A4---O-D6-S_S-Si-p2", "E_lumo": -3.567575976110692, "InChI": "InChI=1S/C26H12N6O2S4Si2/c1-3-27-20(19-10(1)29-33-31-19)12-6-17-26(38-12)25-15(40-17)5-11(36-25)9-8-28-21(22-18(9)30-34-32-22)13-7-16-24(37-13)23-14(39-16)2-4-35-23/h1-8H,39-40H2\n", "E_homo": -5.598633828969463, "KS_gap": 2.0310578528587713, "Unit": "Dimer", "dip": 5.261803857841745}

data:
  {"Val10": [-3.567575976110692, -3.189310498985963, -2.1775911665999885, -2.1235221425695707, -1.0513118990514285, -0.86352612409727, -0.6594135175284914, -0.5684186426630073, -0.476362523742573, -0.35548954702233365], "Occ10": [-7.9248807974205695, -7.896825858429446, -7.777259028238377, -7.646208993145025, -7.580820032528471, -7.53377154609234, -7.478586855234923, -7.090525279141422, -6.275734747413793, -5.598633828969463], "dipole": [-4.925241368992399, -1.8499099354822, -0.0800657615238]}


unique_id: 182b2d380c338c6313ab4d796c2b1b1e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.059441163128834955, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)n(cc3F)C)c2ccccc2)n1C)F\t\n", "E_homo_TB": -4.874756537949245, "DeltaU": 0.2063439402227769, "E_lumo_TB": -3.2172565924329874, "Name": "A4---S-D10-H_H_H_H_H_H_F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C29H19F2N5S/c1-35-15-18(30)22-20(16-9-5-3-6-10-16)28-23(21(27(22)35)17-11-7-4-8-12-17)24(31)29(36(28)2)26-25-19(13-14-32-26)33-37-34-25/h3-15H,1-2H3\n", "D_homo": -0.07183805910432994, "E_homo": -5.018432656157905, "KS_gap": 2.070187825961811, "E_gap": 1.6574999455162573, "Energy": -54113.78720669453, "CAN_SMILES": "Fc1cn(c2c1c(c1ccccc1)c1n(C)c(c(c1c2c1ccccc1)F)c1nccc2c1nsn2)C\t\n", "E_lumo": -2.9482448301960935, "Unit": "Monomer", "fold": 4, "D_lumo": 0.13450588111844697, "dip": 1.639230831878487}

data:
  {"Val10": [-2.9482448301960935, -1.3551814467855374, -0.5765276356982688, -0.5524727704527281, -0.5227307255280947, -0.40776261957514315, -0.3607141331390122, -0.14854695630702078, -0.09994742086750089, 0.6228142033257175], "Occ10": [-7.940500132998557, -7.518778072392913, -7.290311275332325, -7.1593156630110215, -7.035313376897981, -7.023775749223648, -6.872426020156118, -6.439547291280483, -5.967212052669518, -5.018432656157905], "dipole": [0.7140862548272, 0.7170639102662, -1.2895650000839998]}


unique_id: 15efff02134f6054cc0ef647f14207f6
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06800392440271161, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)n(cc3OC)C)c2ccccc2)n1C)OC\t\n", "E_homo_TB": -4.589145830237487, "DeltaU": 0.10854621885120075, "E_lumo_TB": -3.0262054511559056, "Name": "A4---S-D10-H_H_H_H_H_H_OCH3_OCH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C31H25N5O2S/c1-35-17-21(37-3)24-22(18-11-7-5-8-12-18)29-25(23(28(24)35)19-13-9-6-10-14-19)31(38-4)30(36(29)2)27-26-20(15-16-32-27)33-39-34-26/h5-17H,1-4H3\n", "D_homo": -0.021714686047444864, "E_homo": -4.632575202332377, "KS_gap": 1.780032816783983, "E_gap": 1.5629403790815815, "Energy": -54945.57792122623, "CAN_SMILES": "COc1c(c2nccc3c2nsn3)n(c2c1c(c1ccccc1)c1n(C)cc(c1c2c1ccccc1)OC)C\t\n", "E_lumo": -2.852542385548394, "Unit": "Monomer", "fold": 1, "D_lumo": 0.08683153280375588, "dip": 2.9684686898896273}

data:
  {"Val10": [-2.852542385548394, -1.139667269472549, -0.48286604500239677, -0.4449605842704531, -0.3167949560956834, -0.2848487889030763, -0.22909265893914782, -0.12130835889662918, 0.028163784535220095, 0.9070643417362577], "Occ10": [-7.45806947017255, -7.314121238103647, -7.095396117239783, -6.969135286086718, -6.876017923111334, -6.795390586321134, -6.6651841041945366, -5.873169502569304, -5.651423917856736, -4.632575202332377], "dipole": [0.5451544446038, -0.0081307912794, -2.9179696510788]}


unique_id: 85ff116882dbf777a4d4d9fa09f24b8f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06450082830762563, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1c(c3c(c4c(c(c3s1)C)c(cs4)F)C)F)C)C)c1c(c(co1)C)C)non2\t\n", "E_opt": 1.580611453158781, "Energy": -68143.06620228256, "CAN_SMILES": "Cc1c(C)c(oc1c1sc2c(c1F)c(C)c1c(c2C)c(F)cs1)c1ncc(c2c1non2)c1occ(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-O_O_O-D8-CH3_CH3_F_F-S_S-p1", "E_lumo": -2.9713200855447566, "InChI": "InChI=1S/C29H21F2N3O3S2/c1-10-8-35-24(11(10)2)16-7-32-23(22-21(16)33-37-34-22)25-12(3)13(4)26(36-25)29-20(31)19-15(6)27-18(17(30)9-38-27)14(5)28(19)39-29/h7-9H,1-6H3\n", "E_homo": -5.420426461895882, "fold": 3, "KS_gap": 2.449106376351126, "Unit": "Monomer", "dip": 3.8484110432142065}

data:
  {"Val10": [-2.9713200855447566, -1.8524151036088, -0.965323919214428, -0.5536700714378003, -0.5204721804880723, -0.24163710789638115, -0.0348033627251657, 0.13918623951463843, 0.3349993733459852, 0.6553045982388119], "Occ10": [-8.080067331917537, -7.93367007510644, -7.668195793052714, -7.620657501668145, -7.406694373358545, -7.207479816274152, -6.967176066292965, -6.451438666973132, -5.848271084357008, -5.420426461895882], "dipole": [0.8376880585373999, 3.1967750406918, -1.9720992909401998]}


unique_id: aada504bd5c40ba21dccb7c62445be6c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06882964033749095, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)scc3OC)c2ccccc2)s1)OC\t\n", "E_homo_TB": -5.2046945934946995, "DeltaU": 0.18092850567601637, "E_lumo_TB": -3.240223002237553, "Name": "A4---S-D10-H_H_H_H_H_H_OCH3_OCH3-S_S-p1", "InChI": "InChI=1S/C29H19N3O2S3/c1-33-19-15-35-27-21(17-11-7-4-8-12-17)23-26(34-2)29(25-24-18(13-14-30-25)31-37-32-24)36-28(23)20(22(19)27)16-9-5-3-6-10-16/h3-15H,1-2H3\n", "D_homo": -0.06223243983772697, "E_homo": -5.3291594731701535, "KS_gap": 2.326328602609179, "E_gap": 1.9644715912571464, "Energy": -71464.14883947051, "CAN_SMILES": "COc1csc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(s1)c1nccc2c1nsn2)OC\t\n", "E_lumo": -3.0028308705609743, "Unit": "Monomer", "fold": 0, "D_lumo": 0.1186960658382894, "dip": 2.2792257212637486}

data:
  {"Val10": [-3.0028308705609743, -1.5855530408678304, -0.7681230046958385, -0.5073018696522785, -0.479328564819229, -0.3976671953601029, -0.3428090411349785, -0.24258950640723395, -0.20321463082997457, -0.09915829067279423], "Occ10": [-7.713230636923041, -7.476028984948632, -7.273657907085412, -7.066878584686247, -6.964346082146431, -6.894902625012246, -6.8145474020822885, -6.35285181540685, -6.216413925880673, -5.3291594731701535], "dipole": [0.9240316785065998, -0.30845053573479997, -2.060556626883]}


unique_id: 38edac2b8f4e5b2cb4bb53dc18d6997c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07477381132569783, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2ccccc2)occ3SC)c2ccccc2)o1)SC\t\n", "E_homo_TB": -5.473298184941227, "DeltaU": 0.11801578118768097, "E_lumo_TB": -3.303979279692647, "Name": "A4---S-D10-H_H_H_H_H_H_SCH3_SCH3-O_O-p1", "InChI": "InChI=1S/C29H19N3O2S3/c1-35-19-15-33-26-21(17-11-7-4-8-12-17)23-27(20(22(19)26)16-9-5-3-6-10-16)34-28(29(23)36-2)25-24-18(13-14-30-25)31-37-32-24/h3-15H,1-2H3\n", "D_homo": -0.02329294643685831, "E_homo": -5.519884077814944, "KS_gap": 2.4053504676239426, "E_gap": 2.1693189052485806, "Energy": -71464.31681263531, "CAN_SMILES": "CSc1coc2c1c(c1ccccc1)c1c(c2c2ccccc2)c(c(o1)c1nccc2c1nsn2)SC\t\n", "E_lumo": -3.1145336101910015, "Unit": "Monomer", "fold": 2, "D_lumo": 0.09472283475082266, "dip": 1.6895862738916405}

data:
  {"Val10": [-3.1145336101910015, -1.5480829623122767, -0.7579187349367008, -0.5316016373720385, -0.43701485955133795, -0.38672821817830727, -0.33782935749251936, -0.31489015907397777, -0.20922834714135974, 0.3292305595088193], "Occ10": [-7.6442497733512695, -7.380299328914908, -7.270800711552855, -7.062524762922348, -6.957107853463948, -6.923692271426025, -6.406294977558707, -6.331273186289526, -6.082180158622468, -5.519884077814944], "dipole": [1.1795058732363999, -0.14369862680839998, -1.2011737495372]}


unique_id: adcb7ae0a75f28b90fff197859f2871e
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0637445655049421, "SMILES": "c12c(c(cnc1c1c(c(c(c3cc(c(c4c(cco4)SC)o3)SC)o1)C)C)c1c(c(co1)C)C)non2\t\n", "Energy": -64759.83490911443, "CAN_SMILES": "CSc1cc(oc1c1occc1SC)c1oc(c(c1C)C)c1ncc(c2c1non2)c1occ(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-O_O_O-D3-SCH3_SCH3-O_O-p1", "E_lumo": -2.8912641878610685, "InChI": "InChI=1S/C27H23N3O5S2/c1-12-11-32-23(13(12)2)16-10-28-22(21-20(16)29-35-30-21)25-15(4)14(3)24(34-25)17-9-19(37-6)27(33-17)26-18(36-5)7-8-31-26/h7-11H,1-6H3\n", "E_homo": -4.872443570137174, "fold": 3, "KS_gap": 1.981179382276106, "Unit": "Monomer", "dip": 4.117791211814795}

data:
  {"Val10": [-2.8912641878610685, -1.4936601902635425, -0.7890757719346013, -0.4167967997352331, -0.06419165963148232, 0.30841384920017834, 0.47886597125681474, 0.5974531915510072, 0.7306257147542604, 0.8831183220348144], "Occ10": [-8.253458283664804, -7.7884973306664405, -7.5486833856336935, -7.4276471405973075, -7.28642004713084, -7.0649465762785155, -6.454595187751959, -6.395736959781252, -5.682063938520173, -4.872443570137174], "dipole": [-1.6940078777785998, 3.5755625509608, -1.1410057923997998]}


unique_id: d244de0d66671bb151bd9bbff45bfab8
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.037508084292675416, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)occ3C)c2cc(c(c(c2)OC)OC)OC)o1)C\t\n", "E_opt": 2.0057294947473565, "E_homo_TB": -5.276804766459271, "DeltaU": 0.20593576943241132, "KS_gap": 2.4426844892493746, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_CH3_CH3-O_O-p1", "InChI": "InChI=1S/C35H31N3O8S/c1-16-15-45-34-25(16)27(18-11-21(39-3)32(43-7)22(12-18)40-4)35-26(28(34)19-13-23(41-5)33(44-8)24(14-19)42-6)17(2)31(46-35)30-29-20(9-10-36-30)37-47-38-29/h9-15H,1-8H3\n", "D_homo": -0.1278390915424774, "E_homo": -5.532482949544226, "E_lumo_TB": -3.2459918160747194, "E_gap": 2.030812950384552, "Energy": -68496.86966651949, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2occ(c2c(c2c1c(C)c(o2)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)C\t\n", "E_lumo": -3.0897984602948516, "V_oc": 1.4768047664592714, "Unit": "Monomer", "fold": 0, "D_lumo": 0.07809667788993391, "dip": 3.5145108767761637}

data:
  {"Val10": [-3.0897984602948516, -1.4297950672643525, -0.6165283731540886, -0.4748931088972571, -0.342101545098345, -0.29467209925787285, -0.18430271754303934, -0.04740223445444774, 0.2933931641147276, 0.5367990121026927], "Occ10": [-7.526778219884077, -7.429579149005037, -7.265957084840517, -6.915447221460642, -6.611931421744851, -6.339790350115154, -6.249530182672328, -6.067622067099433, -5.94473544781339, -5.532482949544226], "dipole": [0.5308802532424, 3.4279951325658, 0.5646257440114]}


unique_id: 1e14d8c3fe4c94a2928d15787884dd60
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03896135259885997, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)scc3F)c2cc(c(c(c2)OC)OC)OC)s1)F\t\n", "E_opt": 2.034587169633596, "E_homo_TB": -5.419528486157078, "DeltaU": 0.3112166219606882, "KS_gap": 2.5362644457871735, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_F_F-S_S-p1", "InChI": "InChI=1S/C33H25F2N3O6S3/c1-39-18-9-14(10-19(40-2)29(18)43-5)22-24-16(34)13-45-31(24)23(15-11-20(41-3)30(44-6)21(12-15)42-4)25-26(35)33(46-32(22)25)28-27-17(7-8-36-28)37-47-38-27/h7-13H,1-6H3\n", "D_homo": -0.1321657019203517, "E_homo": -5.683859889997781, "E_lumo_TB": -3.505697284291281, "E_gap": 1.913831201865797, "Energy": -89336.06171480511, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2scc(c2c(c2c1c(F)c(s2)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)F\t\n", "E_lumo": -3.1475954442106078, "V_oc": 1.6195284861570778, "Unit": "Monomer", "fold": 1, "D_lumo": 0.17905092004033651, "dip": 2.5035792653862132}

data:
  {"Val10": [-3.1475954442106078, -1.8054482513307424, -0.8584375949107134, -0.6691551937252148, -0.5115196344860554, -0.41573555568028275, -0.3205229159810217, -0.30291714922325613, -0.2760595112172057, -0.0037551712713626796], "Occ10": [-7.498532801190783, -7.478341952760704, -7.458015047400502, -6.950522698046052, -6.613890641538605, -6.526759783488581, -6.4199550933429395, -6.3905940078226475, -6.205393314540804, -5.683859889997781], "dipole": [1.7566059982666, 1.7589512673007999, -0.29721195162119995]}


unique_id: da0a37388cc0ba004923732115f2df58
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04194599426113778, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3o1)C)c(co4)F)C)F)C)C)c1c(c(cn1C)C)C)nn(n2)C\t\n", "Energy": -52155.621949388384, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1c(C)c(c(n1C)c1oc2c(c1F)c(C)c1c(c2C)c(F)co1)C)c1n(C)cc(c1C)C\t\n", "Name": "A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D8-CH3_CH3_F_F-O_O-p1", "E_lumo": -2.1117940351930686, "InChI": "InChI=1S/C32H30F2N6O2/c1-13-11-38(7)27(14(13)2)19-10-35-26(25-24(19)36-40(9)37-25)28-15(3)16(4)29(39(28)8)32-23(34)22-18(6)30-21(20(33)12-41-30)17(5)31(22)42-32/h10-12H,1-9H3\n", "E_homo": -5.127060509167179, "fold": 4, "KS_gap": 3.01526647397411, "Unit": "Monomer", "dip": 3.9164819801642556}

data:
  {"Val10": [-2.1117940351930686, -1.3791818892590293, -0.29747487201838274, -0.14509111028192614, 0.203024151127804, 0.4044972532522191, 0.6266510087551532, 0.8770229715653562, 0.9258674094790954, 0.9689430335556688], "Occ10": [-7.7597621070247085, -7.446014826163755, -7.231589104291741, -7.10130098800707, -6.682599391250132, -6.227216846132346, -6.056655878531612, -6.015920433653134, -5.573109548878606, -5.127060509167179], "dipole": [1.9078703862185997, -3.3995954419839998, 0.376314391411]}


unique_id: dda406f07f840a9600a3fc56d609e299
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.039671647437659864, "SMILES": "c1(nccc2c1nsn2)c1c(c2c(c(c3c(c2c2cc(c(c(c2)OC)OC)OC)occ3OC)c2cc(c(c(c2)OC)OC)OC)o1)OC\t\n", "E_opt": 1.9862488635117188, "E_homo_TB": -5.025616462068338, "DeltaU": 0.2425895064072341, "KS_gap": 2.4254596818959504, "Name": "A4---S-D10-OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_OCH3_OCH3-O_O-p1", "InChI": "InChI=1S/C35H31N3O10S/c1-39-19-11-16(12-20(40-2)30(19)44-6)24-26-23(43-5)15-47-32(26)25(17-13-21(41-3)31(45-7)22(14-17)42-4)27-33(24)48-35(34(27)46-8)29-28-18(9-10-36-29)37-49-38-28/h9-15H,1-8H3\n", "D_homo": -0.1588328602242317, "E_homo": -5.343282182516801, "E_lumo_TB": -3.0853357929868555, "E_gap": 1.9402806690814822, "Energy": -72590.70326039115, "CAN_SMILES": "COc1cc(cc(c1OC)OC)c1c2occ(c2c(c2c1c(OC)c(o2)c1nccc2c1nsn2)c1cc(OC)c(c(c1)OC)OC)OC\t\n", "E_lumo": -2.9178225006208507, "V_oc": 1.2256164620683376, "Unit": "Monomer", "fold": 4, "D_lumo": 0.08375664618300238, "dip": 4.468135961114767}

data:
  {"Val10": [-2.9178225006208507, -1.529796910903902, -0.5863509460530654, -0.28648147206453833, -0.22558239014200446, -0.16898270721132058, -0.13747192219510332, 0.1147232034787323, 0.3179106229226825, 0.6469507027293312], "Occ10": [-7.391973013519362, -7.326257516270515, -7.314692677210158, -6.758383101327995, -6.45753401744259, -6.360797540125965, -6.203651785835244, -5.937143471112591, -5.91270764646271, -5.343282182516801], "dipole": [1.8647092515672, 0.4094386794576, -4.0397349346078]}


