# systems

unique_id: 2212040a7308126225b4c9fce94606b1
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.044128218785684646, "SMILES": "c1(c(c(c(c2c1nc(c(n2)OC)OC)c1c(c2c(c(co2)C)n1C)SC)C)SC)c1c(c2c(s1)c(c(n2C)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)c(cs3)OC)c2ccc(cc2)C)c1C)SC)F\t\n", "E_opt": 2.674650670553092, "Energy": -136350.33866310518, "CAN_SMILES": "CSc1c(c2nc(OC)c(nc2c(c1C)c1n(C)c2c(c1SC)occ2C)OC)c1sc2c(c1F)n(c(c2SC)c1oc2c(c1C)c(c1ccc(cc1)C)c1c(c2c2cc(C)c(c(c2)F)F)c(OC)cs1)C\t\n", "Name": "A11-OCH3_OCH3_CH3_SCH3_CH3_SCH3_SCH3_F-NCH3_O_S_NCH3-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p1", "E_lumo": -1.8560614293360655, "InChI": "InChI=1S/C55H47F3N4O5S5/c1-22-14-16-27(17-15-22)34-31-25(4)45(67-46(31)33(35-30(63-8)21-71-49(34)35)28-18-23(2)37(57)29(56)19-28)44-52(70-13)53-43(62(44)7)38(58)50(72-53)36-40-39(59-54(64-9)55(60-40)65-10)32(26(5)48(36)68-11)42-51(69-12)47-41(61(42)6)24(3)20-66-47/h14-21H,1-13H3\n", "E_homo": -5.2141097330591295, "fold": 2, "KS_gap": 3.3580483037230637, "Unit": "Monomer", "dip": 4.1361095804242245}

data:
  {"Val10": [-1.8560614293360655, -1.5381508064133829, -0.8231172158510848, -0.6858901961302007, -0.5949769554227897, -0.5181047899039524, -0.44457962486611197, -0.41470152301135677, -0.33671369066552026, 0.03368769589816665], "Occ10": [-6.548664949238197, -6.530542166145969, -6.376743412336244, -6.298429043358115, -6.157011470189478, -6.008709416356678, -5.7903652548971545, -5.619396116506055, -5.3198531791498205, -5.2141097330591295], "dipole": [2.1862635046304, -1.6558372072236, -3.0961035985205996]}


unique_id: 941fca35dbdbf6287846d3c7e1645b4c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03976870269535499, "SMILES": "c1(c(c(c(c2c1nc(c(n2)OC)OC)c1c(c2c(c(co2)C)n1C)SC)C)SC)c1c(c2c(s1)c(c(n2C)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)C)C)c(co3)OC)c2cc(c(c(c2)F)C)F)c1SC)SC)F\t\n", "E_opt": 2.708107069687685, "Energy": -140537.7263545345, "CAN_SMILES": "COc1nc2c(nc1OC)c(c(c(c2c1sc2c(c1F)n(c(c2SC)c1oc2c(c1SC)c(c1cc(F)c(c(c1)F)C)c1c(c2c2cc(C)c(c(c2)C)C)c(OC)co1)C)SC)C)c1c(SC)c2c(n1C)c(co2)C\t\n", "Name": "A11-OCH3_OCH3_CH3_SCH3_CH3_SCH3_SCH3_F-NCH3_O_S_NCH3-D10-CH3_CH3_CH3_SCH3_F_CH3_F_OCH3-O_O-p1", "E_lumo": -1.8817217663570438, "InChI": "InChI=1S/C57H51F3N4O6S5/c1-22-16-28(17-23(2)25(22)4)34-36-32(65-9)21-69-46(36)35(29-18-30(58)26(5)31(59)19-29)37-47(34)70-49(52(37)72-13)45-54(74-15)55-44(64(45)8)39(60)51(75-55)38-41-40(61-56(66-10)57(62-41)67-11)33(27(6)50(38)71-12)43-53(73-14)48-42(63(43)7)24(3)20-68-48/h16-21H,1-15H3\n", "E_homo": -5.221620075601855, "fold": 2, "KS_gap": 3.3398983092448113, "Unit": "Monomer", "dip": 4.7870857830267814}

data:
  {"Val10": [-1.8817217663570438, -1.7265352318600773, -0.8786012319547695, -0.835879355896513, -0.5521462338204357, -0.4732876371218194, -0.3313530476187199, -0.2740458686514025, -0.2336913831772659, 0.0038368054294357816], "Occ10": [-6.5569099992035795, -6.426485825988787, -6.244577710415892, -6.202454484850172, -6.163841528081595, -6.050887064694447, -5.8284067725592195, -5.80043346772617, -5.470767526040961, -5.221620075601855], "dipole": [-0.39945571786799994, -4.7120242098617995, -0.7439443992638]}


unique_id: 18c7244a39d903039d0f2c4d3e379dac
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.7779831878416275, -2.492372480129869, -1.4805987249718462, -0.9450242252402501, -0.8712813691142147, -0.5849631653658226, -0.47731492225342587, -0.43475631451131547, -0.39598008942659213, -0.07015095317081875], "Occ10": [-6.829377607465569, -6.789676195256017, -6.719498030699174, -6.629292286028397, -6.514732350865811, -6.064166221074338, -5.999049374318027, -5.994069690675568, -5.733493458106227, -5.250845104192025], "dipole": [-2.4734027710282, -2.6712733761599994, 3.5432470464913997]}


unique_id: 5c20a56273279d50eab46a747679b395
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04276204812199136, "SMILES": "c1(c2c(c(s1)c1cc(co1)SC)C(=O)c1c(C2=O)cc(c(c1)OC)C)c1cc(c(o1)c1cc2c(c3c(c(c2n1C)c1cc(c(F)n1C)SC)ccs3)c1cc(c(o1)F)OC)F\t\n", "E_opt": 1.7826315041602356, "Energy": -115993.20530071977, "CAN_SMILES": "CSc1coc(c1)c1sc(c2c1C(=O)c1cc(OC)c(cc1C2=O)C)c1oc(c(c1)F)c1cc2c(n1C)c(c1cc(c(n1C)F)SC)c1c(c2c2cc(c(o2)F)OC)scc1\t\n", "Name": "A13-SCH3_OCH3_CH3_F-S_O_O-D9-F_SCH3_H_F_OCH3_H-NCH3_NCH3_O_S-p1", "E_lumo": -2.927890713449867, "InChI": "InChI=1S/C45H31F3N2O7S4/c1-18-10-21-22(13-27(18)53-4)39(52)35-36(38(21)51)43(61-42(35)29-11-19(58-6)17-55-29)30-14-24(46)40(56-30)26-12-23-34(28-16-31(54-5)45(48)57-28)41-20(8-9-60-41)33(37(23)49(26)2)25-15-32(59-7)44(47)50(25)3/h8-17H,1-7H3\n", "E_homo": -5.188394973266102, "fold": 4, "KS_gap": 2.2605042598162353, "Unit": "Monomer", "dip": 7.726717481657395}

data:
  {"Val10": [-2.927890713449867, -2.662824602186505, -1.7537466178844447, -1.062386933163346, -0.7617283289801122, -0.5543231447023851, -0.1400570038674182, -0.09929434760291607, 0.03986468052569801, 0.17262903293858578], "Occ10": [-7.037272596691734, -7.003203941389227, -6.728749901947459, -6.678517683346477, -6.299463076027042, -6.240142254493921, -6.081527085357884, -6.0367643553478, -5.749357696158433, -5.188394973266102], "dipole": [-7.517030789288, 1.4453740298839999, 1.0522856399206]}


unique_id: aa30c658126fecdfbb9c85c552be4bb7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03386512113444952, "SMILES": "c1(c2c(c(o1)c1cc(co1)F)C(=O)c1c(C2=O)cc(cc1)OC)c1cc(c(s1)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)F)F)c(cs3)OC)c2ccc(cc2)C)c1C)OC\t\n", "E_opt": 1.7328319465741515, "Energy": -96501.44976731804, "CAN_SMILES": "COc1ccc2c(c1)C(=O)c1c(C2=O)c(oc1c1cc(c(s1)c1oc2c(c1C)c(c1ccc(cc1)C)c1c(c2c2cc(C)c(c(c2)F)F)c(OC)cs1)OC)c1occ(c1)F\t\n", "Name": "A13-F_H_OCH3_OCH3-O_O_S-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p1", "E_lumo": -2.9453604232775104, "InChI": "InChI=1S/C48H31F3O8S2/c1-20-7-9-23(10-8-20)36-34-22(3)43(58-46(34)35(37-32(56-6)19-60-48(36)37)24-13-21(2)40(51)29(50)14-24)47-31(55-5)17-33(61-47)45-39-38(44(59-45)30-15-25(49)18-57-30)41(52)27-12-11-26(54-4)16-28(27)42(39)53/h7-19H,1-6H3\n", "E_homo": -5.3095672752326095, "fold": 3, "KS_gap": 2.364206851955099, "Unit": "Monomer", "dip": 6.569593989385258}

data:
  {"Val10": [-2.9453604232775104, -2.521134915157625, -1.518368128773668, -1.0771627157745773, -0.7633882235275986, -0.6381614250434606, -0.5332343205335005, -0.474212824246648, -0.2464807346087185, -0.0023946019701443174], "Occ10": [-7.1771935436290315, -6.980972239007318, -6.919256815504054, -6.813431735255289, -6.754872832530852, -6.729865568774458, -6.5810464986071935, -6.352362010458411, -5.711316178496367, -5.3095672752326095], "dipole": [2.0697221629589997, 4.2391750678946, -4.5722215713222]}


unique_id: 117f4f14dedb4d9258dcb6ae4869ff60
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.70908395842793, -1.7798695484678368, -1.028236643702765, -0.456879171349126, -0.27839969041530127, -0.22628988617863802, -0.024816784054222926, 0.05499421115524619, 0.28705291117105003, 0.3278972015936253], "Occ10": [-7.742564511057309, -7.67067202918093, -7.279072972904261, -6.858493790511642, -6.819391028794626, -6.580311791184536, -6.305640060654572, -6.062479115140826, -5.887727594092341, -5.310927844533828], "dipole": [1.123571194062, -3.0108872429024, -1.3874458593218]}


unique_id: ac59d086444bfc35eb796b1f1477f064
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.776785886856555, -2.4958827489270123, -1.5810359507877856, -0.9369968663630617, -0.5902693856405742, -0.29586940024294506, -0.27518874686442596, 0.056871796790927534, 0.12231518017953076, 0.24209970145879536], "Occ10": [-6.617618601423943, -6.576883156545465, -6.538787216111351, -6.482187533180667, -6.382566648945459, -6.243271563886723, -5.944055163162781, -5.704785445850519, -5.4563454914480465, -5.168231336222046], "dipole": [-1.9130237762336, -2.4341518584232, -0.8130163468138]}


unique_id: dd4440d1806b3960924ea0248252a69a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.2458373227491015, -1.1198573804468097, -0.9363437930984769, -0.1078387228145674, 0.12234239156555513, 0.250072637563935, 0.33902665847759145, 0.39323173943813106, 0.7553880760364347, 0.9047785853102109], "Occ10": [-7.553472589573982, -7.423810335167872, -7.344162608274548, -7.082633977194355, -6.959393609889996, -6.627169797918496, -6.343273407526273, -6.094942298667897, -5.666390180170137, -4.817122822349635], "dipole": [-0.1820027390284, 2.5296261925482, 1.5351640032546]}


unique_id: 784a66d86a16c55aa18d6ec7f2cf80f7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.1224793349101168, -2.0239828924924357, -1.3140650425027185, -0.9797187424213183, -0.7493743597250495, -0.5076828290566197, -0.3984019027827608, 0.06419165963148232, 0.11551233367343894, 0.2711070389607708], "Occ10": [-7.994052140694511, -7.245630179480315, -7.12072991762847, -6.952454706453782, -6.826357143616863, -6.7067358906537455, -6.444907934327285, -6.189202539856305, -6.102860812000988, -5.644729916894741], "dipole": [0.5117027796724, -3.5463538226271996, 1.0753367343945999]}


unique_id: f997a2cb48895654655f682ccff549b1
username: murme
calculator: gaussian
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data:
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unique_id: f714127b71532ce70d406c92f50d8441
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
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data:
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unique_id: cfaa042c66de7f13fde485096e73ef70
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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