# systems

unique_id: aecc2454261e3493f8d90f500273b68f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05323546790446543, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1cc3c(c4c(c(c3s1)SC)ccs4)SC)F)F)c1c(c(cn1C)F)F)nn(n2)C\t\n", "E_opt": 2.142180989962071, "Energy": -92525.50007465172, "CAN_SMILES": "CSc1c2cc(sc2c(c2c1scc2)SC)c1n(C)c(c(c1F)F)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1F)F\t\n", "Name": "A5-F_F_F_F-NCH3_NCH3_NCH3-D8-SCH3_OCH3_H_H-S_S-p1", "E_lumo": -2.6014629267015574, "InChI": "InChI=1S/C28H20F4N6S4/c1-36-10-14(29)16(30)22(36)13-9-33-21(20-19(13)34-38(3)35-20)24-18(32)17(31)23(37(24)2)15-8-12-26(40-5)27-11(6-7-41-27)25(39-4)28(12)42-15/h6-10H,1-5H3\n", "E_homo": -5.557190888054351, "fold": 2, "KS_gap": 2.955727961352794, "Unit": "Monomer", "dip": 10.990530587832891}

data:
  {"Val10": [-2.6014629267015574, -1.8949737113509106, -1.053135061915061, -0.6947883193601688, -0.5345404670626701, -0.2865086834505627, -0.1142333985302937, 0.23518800940860607, 0.32425087586636003, 0.45100151196786264], "Occ10": [-7.524111504053688, -7.337223704838334, -7.011068031950269, -6.835228055460808, -6.7056474352127715, -6.69560643376978, -6.594869882707572, -6.299762401273309, -6.009416912393311, -5.557190888054351], "dipole": [0.726671201797, -0.23307759985079998, 10.9640041225374]}


unique_id: 6c348c0e1f45981642c76b810310632a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07216873500947407, "SMILES": "c12c(c(cnc1c1ccc(n1C)c1cc3c(c4c(c(c3s1)C)ccs4)C)c1cccn1C)nn(n2)C\t\n", "E_opt": 2.121824152083718, "Energy": -60049.42180100979, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1ccc(n1C)c1cc2c(s1)c(C)c1c(c2C)scc1)c1cccn1C\t\n", "Name": "A5-H_H_H_H-NCH3_NCH3_NCH3-D8-CH3_CH3_H_H-S_S-p1", "E_lumo": -2.229020686186043, "InChI": "InChI=1S/C28H24N6S2/c1-15-17-10-12-35-27(17)16(2)18-13-23(36-28(15)18)21-8-9-22(33(21)4)25-26-24(30-34(5)31-26)19(14-29-25)20-7-6-11-32(20)3/h6-14H,1-5H3\n", "E_homo": -5.135740941308952, "fold": 1, "KS_gap": 2.906720255122909, "Unit": "Monomer", "dip": 4.888656173133232}

data:
  {"Val10": [-2.229020686186043, -1.4125430485249035, -0.3911908854863035, -0.21894281195205884, -0.1827516685396504, 0.019320084077300743, 0.28795088690985415, 0.5391664026868125, 0.6142426167280418, 0.7870893407548225], "Occ10": [-7.834375727503525, -7.365904505708017, -7.202554555403742, -7.026115928421745, -6.7785739497580755, -6.609155860370365, -6.556284137325019, -5.913088605867051, -5.578524614697455, -5.135740941308952], "dipole": [0.964189740259, -3.2190773367942, 3.5506109930025995]}


unique_id: 1af6169381bb5132c8f3c80c1a610580
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04055736283490564, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3s1)OC)c(cs4)SC)OC)SC)F)F)c1c(c(cn1C)F)F)[N]N([N]2)C\t\n", "E_opt": 2.2998247126233764, "Energy": -98759.85561565874, "CAN_SMILES": "CSc1csc2c1c(OC)c1c(c2OC)c(c(s1)c1n(C)c(c(c1F)F)c1ncc(c2c1[N]N([N]2)C)c1n(C)cc(c1F)F)SC\t\n", "Name": "A5-F_F_F_F-NCH3_NCH3_NCH3-D8-OCH3_OCH3_SCH3_SCH3-S_S-p1", "E_lumo": -2.4539227916774378, "InChI": "InChI=1S/C30H24F4N6O2S4/c1-38-9-12(31)16(32)22(38)11-8-35-21(20-19(11)36-40(3)37-20)23-17(33)18(34)24(39(23)2)30-29(44-7)15-26(42-5)27-14(13(43-6)10-45-27)25(41-4)28(15)46-30/h8-10H,1-7H3\n", "E_homo": -5.454576751356463, "fold": 4, "KS_gap": 3.000653959679025, "Unit": "Monomer", "dip": 9.07086097128998}

data:
  {"Val10": [-2.4539227916774378, -1.6991605775195637, -0.6551141185366414, -0.5186762290104641, -0.4409060877528224, -0.3510540911003618, 0.011782530148551016, 0.12699553857572193, 0.30120283190372105, 0.46057991984844], "Occ10": [-7.583813284991151, -7.392734932328043, -6.894113494817539, -6.680068732349866, -6.638843482522949, -6.534515028505525, -6.3270282100697255, -6.225148780794495, -5.718499984406801, -5.454576751356463], "dipole": [-5.136459444894, -7.4493748484346, -0.6357023666316]}


unique_id: 5907dc11caf9fe4fe119ee00bbac9447
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.043745761986975544, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3s1)SC)c(cs4)C)SC)C)F)F)c1c(c(cn1C)F)F)[N]N([N]2)C\t\n", "E_opt": 2.265418636132381, "Energy": -94665.63639835118, "CAN_SMILES": "CSc1c2c(C)csc2c(c2c1sc(c2C)c1n(C)c(c(c1F)F)c1ncc(c2c1[N]N([N]2)C)c1n(C)cc(c1F)F)SC\t\n", "Name": "A5-F_F_F_F-NCH3_NCH3_NCH3-D8-SCH3_SCH3_CH3_CH3-S_S-p1", "E_lumo": -2.519937614172553, "InChI": "InChI=1S/C30H24F4N6S4/c1-11-10-43-29-15(11)27(41-6)30-16(28(29)42-7)12(2)26(44-30)25-19(34)18(33)24(39(25)4)22-21-20(36-40(5)37-21)13(8-35-22)23-17(32)14(31)9-38(23)3/h8-10H,1-7H3\n", "E_homo": -5.6112871234707935, "fold": 2, "KS_gap": 3.0913495092982406, "Unit": "Monomer", "dip": 8.62400804637713}

data:
  {"Val10": [-2.519937614172553, -1.8366052883286428, -0.9087514476697686, -0.6632503229579272, -0.5067848533178155, -0.17643862698199722, -0.05861332549648705, 0.21551417731298855, 0.27935208892615415, 0.49467578653697214], "Occ10": [-7.44604203754978, -7.00995236512327, -6.75536263747929, -6.7247226168158525, -6.6742999185127, -6.599414184173641, -6.513018033546276, -6.325286681364165, -5.869060583279624, -5.6112871234707935], "dipole": [-3.3583878933082, -7.91948322569, -0.6136212024312]}


unique_id: 808aa8f55b42a369fec572f50c246bf4
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09149437204168696, "SMILES": "c12c(c(cnc1c1c(c(c(c3cc(c(s3)c3c(ccs3)SC)SC)o1)F)F)c1c(c(co1)F)F)non2\t\n", "E_opt": 1.4556894222041592, "E_homo_TB": -5.2726142130115194, "DeltaU": 0.3076791417775202, "KS_gap": 2.265402309300622, "Name": "A5-F_F_F_F-O_O_O-D3-SCH3_SCH3-S_S-p1", "InChI": "InChI=1S/C23H11F4N3O3S4/c1-34-10-3-4-36-22(10)23-12(35-2)5-11(37-23)20-14(26)15(27)21(32-20)18-17-16(29-33-30-17)8(6-28-18)19-13(25)9(24)7-31-19/h3-7H,1-2H3\n", "D_homo": -0.21714686047445042, "E_homo": -5.70690793396042, "E_lumo_TB": -3.622570187265938, "E_gap": 1.6500440257455815, "Energy": -88860.29620070849, "CAN_SMILES": "CSc1cc(sc1c1sccc1SC)c1oc(c(c1F)F)c1ncc(c2c1non2)c1occ(c1F)F\t\n", "E_lumo": -3.4415056246597984, "V_oc": 1.4726142130115194, "Unit": "Monomer", "fold": 0, "D_lumo": 0.09053228130306978, "dip": 5.157416441451644}

data:
  {"Val10": [-3.4415056246597984, -2.0966645045635204, -1.40323675450457, -1.085897570688399, -0.7817831204800708, -0.3838165998737, -0.1772005457906795, 0.014449245978939006, 0.2656919731419218, 0.33845521937107975], "Occ10": [-8.257077398006045, -8.163987246416685, -7.9822968219319845, -7.948064898313331, -7.5810377236166655, -7.244160764634999, -6.858847538529958, -6.326402348191165, -6.123731945081677, -5.70690793396042], "dipole": [-4.688399189140999, -0.068636038111, 2.147823663174]}


unique_id: 23c4f5838b5604cd30d9cb8edeb1566b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0687628971928936, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3o1)SC)c(co4)C)SC)C)F)F)c1c(c(cn1C)F)F)nn(n2)C\t\n", "Energy": -77088.8473394459, "CAN_SMILES": "CSc1c2c(C)coc2c(c2c1oc(c2C)c1n(C)c(c(c1F)F)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1F)F)SC\t\n", "Name": "A5-F_F_F_F-NCH3_NCH3_NCH3-D8-SCH3_SCH3_CH3_CH3-O_O-p1", "E_lumo": -2.4895424959833345, "InChI": "InChI=1S/C30H24F4N6O2S2/c1-11-10-41-27-15(11)29(43-6)28-16(30(27)44-7)12(2)26(42-28)25-19(34)18(33)24(39(25)4)22-21-20(36-40(5)37-21)13(8-35-22)23-17(32)14(31)9-38(23)3/h8-10H,1-7H3\n", "E_homo": -5.478849307690198, "fold": 4, "KS_gap": 2.9893068117068635, "Unit": "Monomer", "dip": 9.318056920267384}

data:
  {"Val10": [-2.4895424959833345, -1.6307511530543046, -0.7025979871491622, -0.4755189707758176, -0.318835810047511, 0.06541617200257885, 0.30914855662283625, 0.4797639469956189, 0.5999294276792246, 0.7341359835514039], "Occ10": [-7.502532874936366, -7.382721142271077, -6.9412164040257185, -6.802247855599275, -6.727797503436606, -6.652775712167426, -6.50850094346623, -6.206699461069973, -5.855101142249124, -5.478849307690198], "dipole": [-1.610029606637, 6.3473718942302, 6.629091903981399]}


unique_id: ef2b7919d1c2d1be3206c765179e6a01
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.054295834847926466, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3n1C)SC)c(cn4C)OC)SC)OC)F)F)c1c(c(cn1C)F)F)nn(n2)C\t\n", "Energy": -82241.24900151826, "CAN_SMILES": "CSc1c2c(OC)c(n(c2c(c2c1n(C)cc2OC)SC)C)c1n(C)c(c(c1F)F)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1F)F\t\n", "Name": "A5-F_F_F_F-NCH3_NCH3_NCH3-D8-SCH3_SCH3_OCH3_OCH3-NCH3_NCH3-p1", "E_lumo": -2.419092217566248, "InChI": "InChI=1S/C32H30F4N8O2S2/c1-40-11-14(33)18(34)24(40)13-10-37-23(22-21(13)38-44(5)39-22)27-19(35)20(36)28(43(27)4)29-30(46-7)17-26(42(29)3)31(47-8)16-15(45-6)12-41(2)25(16)32(17)48-9/h10-12H,1-9H3\n", "E_homo": -4.841667492543615, "fold": 3, "KS_gap": 2.422575274977367, "Unit": "Monomer", "dip": 10.62247177514926}

data:
  {"Val10": [-2.419092217566248, -1.3893317362461184, -0.5951946465109847, -0.4199533205140597, 0.11249186982473418, 0.3101825892917622, 0.42961336255271004, 0.7045299955568923, 0.7709802002283971, 0.7907900892541364], "Occ10": [-7.3788027026835685, -6.630135838995153, -6.613047088571849, -6.561780837301941, -6.21820987735828, -6.091949046205216, -6.08473802890876, -5.994450650079909, -5.527285574813572, -4.841667492543615], "dipole": [-2.9862536573688, 6.597239759807799, 7.771462105634]}


unique_id: 55dd2a671f81c25ecc09b1b94678c6b4
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08515959845562147, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2F)sc(c3F)c2cnc(c3c2nn(n3)C)c2c(c3c(c(c4c(c3F)scc4F)F)s2)F)F)s1)F\t\n", "Energy": -110362.0546845139, "CAN_SMILES": "Cn1nc2c(n1)c(cnc2c1sc2c(c1F)c(F)c1c(c2F)c(F)cs1)c1sc2c(c1F)c(F)c1c(c2F)c(F)c(s1)c1nccc2c1nn(n2)C\t\n", "Name": "A4---NCH3-D8-F_F_F_F-S_S-p2", "E_lumo": -3.1151322606835374, "InChI": "InChI=1S/C32H10F8N8S4/c1-47-43-9-3-4-41-24(22(9)45-47)31-20(40)13-18(38)29-11(17(37)30(13)52-31)15(35)26(50-29)7-5-42-25(23-21(7)44-48(2)46-23)32-19(39)12-16(36)27-10(8(33)6-49-27)14(34)28(12)51-32/h3-6H,1-2H3\n", "E_homo": -5.788460457875448, "KS_gap": 2.673328197191911, "Unit": "Dimer", "dip": 6.7152637950684975}

data:
  {"Val10": [-3.1151322606835374, -2.5521558952254035, -1.7793253207473498, -1.4931975967011282, -0.8935130714961227, -0.8335391766984174, -0.6901623837360265, -0.6535902809192767, -0.42808952493534547, -0.25782788258087963], "Occ10": [-7.934921798863561, -7.805096276141304, -7.714645628996308, -7.592439294360876, -7.407048121376861, -7.291290885229204, -6.736967740526818, -6.51753512362632, -6.068111872047871, -5.788460457875448], "dipole": [3.6651868024922, 5.502123920565, 1.1780517403497999]}


unique_id: db16c6883b4207252a63cbdba2216dfb
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07190286198279525, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1c(c3c(c4c(c(c3o1)SC)c(co4)F)SC)F)F)F)c1c(c(cn1C)F)F)nn(n2)C\t\n", "E_opt": 2.1936486055055866, "Energy": -80350.60169918097, "CAN_SMILES": "CSc1c2c(F)coc2c(c2c1oc(c2F)c1n(C)c(c(c1F)F)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1F)F)SC\t\n", "Name": "A5-F_F_F_F-NCH3_NCH3_NCH3-D8-SCH3_SCH3_F_F-O_O-p1", "E_lumo": -2.576265183242993, "InChI": "InChI=1S/C28H18F6N6O2S2/c1-38-7-10(29)14(31)21(38)9-6-35-20(19-18(9)36-40(3)37-19)22-16(33)17(34)23(39(22)2)26-15(32)13-25(42-26)27(43-4)12-11(30)8-41-24(12)28(13)44-5/h6-8H,1-5H3\n", "E_homo": -5.566633239004807, "fold": 2, "KS_gap": 2.9903680557618144, "Unit": "Monomer", "dip": 9.942218016816303}

data:
  {"Val10": [-2.576265183242993, -1.9933156604429736, -0.8258655658395458, -0.5292614581739429, -0.5071386013361323, -0.11273677229895349, 0.35916308413562326, 0.3801702741464348, 0.5199007413815606, 0.5615613733848668], "Occ10": [-7.613500907143735, -7.491566686368546, -7.350829397850518, -7.045354378340971, -6.807690132804148, -6.712776818351155, -6.678544894732502, -6.360607060423795, -6.028219980136149, -5.566633239004807], "dipole": [-1.79983576006, 7.3509782689334, 6.4475893805658]}


unique_id: 4735d15b495604210446b63955ddb9a7
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07616111645577538, "SMILES": "c12c(c(cnc1c1c(c(c(n1C)c1cc3c(c4c(c(c3o1)SC)cco4)SC)F)F)c1c(c(cn1C)F)F)nn(n2)C\t\n", "E_opt": 2.1426109298627125, "Energy": -74948.45994717213, "CAN_SMILES": "CSc1c2cc(oc2c(c2c1occ2)SC)c1n(C)c(c(c1F)F)c1ncc(c2c1nn(n2)C)c1n(C)cc(c1F)F\t\n", "Name": "A5-F_F_F_F-NCH3_NCH3_NCH3-D8-SCH3_SCH3_H_H-O_O-p1", "E_lumo": -2.5556389526365226, "InChI": "InChI=1S/C28H20F4N6O2S2/c1-36-10-14(29)16(30)22(36)13-9-33-21(20-19(13)34-38(3)35-20)24-18(32)17(31)23(37(24)2)15-8-12-26(40-15)27(41-4)11-6-7-39-25(11)28(12)42-5/h6-10H,1-5H3\n", "E_homo": -5.4506038889969055, "fold": 0, "KS_gap": 2.894964936360383, "Unit": "Monomer", "dip": 9.598588342224062}

data:
  {"Val10": [-2.5556389526365226, -1.720167767530375, -0.7871165521408469, -0.5147305780369308, -0.406265993343803, -0.03673537113289578, 0.24765082420776627, 0.4928798350593639, 0.5236831240389477, 0.7300814870337732], "Occ10": [-7.62188201403924, -7.484654994318357, -7.115777445372035, -6.960209951470726, -6.82439792382311, -6.675551642269821, -6.627360277620666, -6.234019692638438, -5.949823976999947, -5.4506038889969055], "dipole": [-1.0032426508506, 7.113838196450799, 6.365509285337]}


unique_id: f706176f951f341db974a765066366d1
username: sshil
calculator: gaussian
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