# systems

unique_id: 1b5ee0360616a4dd6852c172086a47ef
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03299186191774783, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)OC)F)SC)c1cc(cc(c1)C)F)c1c(c2c(s1)c(cs2)F)F)SC)OC)c1c(c2c(c(c(s2)c2c(cc(c3c(cc(s3)c3c(c4c(c(c(c5c(c(c(c6c5nc(c(n6)c5cc(cc(c5)C)F)c5cc(c(c(c5)OC)F)SC)c5c(c6c(c(c(s6)c6c(cc(c7c(ccs7)C)s6)OC)F)n5C)F)OC)SC)s4)F)s3)F)C)s2)OC)F)n1C)F\t\n", "Energy": -306163.931277029, "CAN_SMILES": "COc1cc(sc1c1sc2c(c1F)n(c(c2F)c1c(OC)c(SC)c(c2c1nc(c1cc(C)cc(c1)F)c(n2)c1cc(OC)c(c(c1)SC)F)c1sc2c(c1F)scc2F)C)c1sc(cc1C)c1sc2c(c1F)sc(c2F)c1c(SC)c(OC)c(c2c1nc(c1cc(OC)c(c(c1)SC)F)c(n2)c1cc(C)cc(c1)F)c1c(F)c2c(n1C)c(c(s2)c1sc(cc1OC)c1sccc1C)F\t\n", "Name": "A8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D2-OCH3_CH3-S_S-p2", "E_lumo": -2.6555591621179993, "InChI": "InChI=1S/C96H64F12N6O6S14/c1-33-19-37(24-41(97)21-33)66-68(39-26-44(115-7)57(100)48(28-39)121-13)111-72-55(86-64(107)92-82(130-86)43(99)32-126-92)88(123-15)78(119-11)53(70(72)109-66)74-60(103)91-77(114(74)6)62(105)94(134-91)84-47(118-10)31-52(129-84)81-36(4)23-50(127-81)85-63(106)95-96(131-85)65(108)87(132-95)56-73-71(110-67(38-20-34(2)22-42(98)25-38)69(112-73)40-27-45(116-8)58(101)49(29-40)122-14)54(79(120-12)89(56)124-16)75-59(102)90-76(113(75)5)61(104)93(133-90)83-46(117-9)30-51(128-83)80-35(3)17-18-125-80/h17-32H,1-16H3\n", "E_homo": -4.935274660467439, "KS_gap": 2.2797154983494394, "Unit": "Dimer", "dip": 1.4266363465971754}

data:
  {"Val10": [-2.6555591621179993, -2.614905351397595, -2.2281499218332628, -1.7780463856042044, -1.72985502095505, -1.713854725972722, -1.6170366144980235, -1.483183806644161, -0.9823310354796575, -0.8595804731237369], "Occ10": [-6.319517867527, -6.225638585742932, -6.139813874222079, -6.088221086319878, -6.084547549206588, -6.054370122105565, -5.955810481925307, -5.752650273867382, -4.979384317212938, -4.935274660467439], "dipole": [-1.2906322792293998, -0.561558110764, -0.2328348631078]}


unique_id: 3aad477c3eebbe7bafe561219edf646b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.029551082378353265, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)OC)SC)c1cc(c(c(c1)F)OC)F)c1c(c2c(c(cs2)F)n1C)OC)SC)OC)c1c(c2c(s1)c(c(n2C)c1oc2c(c(c3c(c2c2cc(c(o2)C)SC)cc(s3)c2c(c3c(c(c(c4c(c(c(c5c4nc(c(n5)c4cc(c(c(c4)F)OC)F)c4cc(c(c(c4)C)OC)SC)c4c(c5c(s4)c(c(n5C)c4oc5c(c(c6c(c5c5cc(c(o5)C)SC)ccs6)c5cc(c(F)n5C)OC)c4OC)SC)OC)OC)SC)n3C)OC)s2)F)c2cc(c(F)n2C)OC)c1OC)SC)OC\t\n", "Energy": -363948.6429229954, "CAN_SMILES": "CSc1cc(oc1C)c1c2cc(sc2c(c2c1oc(c2OC)c1c(SC)c2c(n1C)c(c(s2)c1c(OC)c(SC)c(c2c1nc(c1cc(F)c(c(c1)F)OC)c(n2)c1cc(C)c(c(c1)SC)OC)c1c(OC)c2c(n1C)c(cs2)F)OC)c1cc(c(n1C)F)OC)c1sc2c(c1F)n(c(c2OC)c1c(SC)c(OC)c(c2c1nc(c1cc(C)c(c(c1)SC)OC)c(n2)c1cc(F)c(c(c1)F)OC)c1sc2c(c1OC)n(c(c2SC)c1oc2c(c1OC)c(c1cc(c(n1C)F)OC)c1c(c2c2cc(c(o2)C)SC)ccs1)C)C\t\n", "Name": "A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D9-CH3_SCH3_OCH3_F_OCH3_H-O_O_NCH3_S-p2", "E_lumo": -2.5888096322002263, "InChI": "InChI=1S/C132H112F8N10O18S14/c1-49-35-53(41-72(171-27)102(49)153-13)86-88(55-37-59(133)104(155-15)60(134)38-55)143-92-83(110(159-19)121(173-29)81(90(92)141-86)95-114(161-21)125-94(147(95)7)63(137)48-178-125)123-117(164-24)101-130(181-123)128(176-32)99(150(101)10)113-109(158-18)80-78(65-45-69(152-12)132(140)146(65)6)119-58(76(107(80)168-113)67-47-71(170-26)52(4)166-67)43-74(179-119)120-85(138)97-126(180-120)115(162-22)96(148(97)8)82-91-93(144-89(56-39-61(135)105(156-16)62(136)40-56)87(142-91)54-36-50(2)103(154-14)73(42-54)172-28)84(111(160-20)122(82)174-30)124-116(163-23)100-129(182-124)127(175-31)98(149(100)9)112-108(157-17)79-77(64-44-68(151-11)131(139)145(64)5)118-57(33-34-177-118)75(106(79)167-112)66-46-70(169-25)51(3)165-66/h33-48H,1-32H3\n", "E_homo": -5.055902734713458, "KS_gap": 2.4670931025132314, "Unit": "Dimer", "dip": 6.569069902872743}

data:
  {"Val10": [-2.5888096322002263, -2.481433502948073, -2.057071937898066, -1.8541566323143597, -1.7831621261767856, -1.6983986587108815, -1.1855728776956564, -1.0488084515371867, -1.001106891836471, -0.9512012098677813], "Occ10": [-5.883373772328442, -5.860244094207729, -5.78086848117465, -5.716867301245339, -5.5039926283767135, -5.43642675687821, -5.392834116467173, -5.302873274270615, -5.135332770518586, -5.055902734713458], "dipole": [0.9373455982291999, -5.075170069421399, -4.064075711002199]}


unique_id: b12e361a73c8a87cf4ae31d0c0acd659
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03763789302895837, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)OC)C)c1cc(cc(c1)C)C)c1c(c2c(c(cs2)SC)n1C)F)C)SC)c1cc2c(s1)c(c(n2C)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(c(s3)c1c(c2c(c(c(c3c(c(c(c4c3nc(c(n4)c3cc(cc(c3)C)C)c3ccc(c(c3)OC)C)c3cc4c(s3)c(c(n4C)c3c(c4c(c5c(c(c4n3C)c3ccc(s3)SC)c(cs5)SC)c3cc(c(s3)C)F)C)F)SC)C)n2C)F)s1)SC)SC)c1cc(c(s1)C)F)C)F\t\n", "Energy": -364854.4029005482, "CAN_SMILES": "CSc1ccc(s1)c1c2c(SC)c(sc2c(c2c1n(C)c(c2C)c1c(F)c2c(n1C)cc(s2)c1c(SC)c(C)c(c2c1nc(c1cc(C)cc(c1)C)c(n2)c1ccc(c(c1)OC)C)c1c(F)c2c(n1C)c(cs2)SC)c1cc(c(s1)C)F)c1sc2c(c1SC)n(c(c2F)c1c(C)c(SC)c(c2c1nc(c1ccc(c(c1)OC)C)c(n2)c1cc(C)cc(c1)C)c1sc2c(c1)n(c(c2F)c1c(C)c2c(n1C)c(c1ccc(s1)SC)c1c(c2c2cc(c(s2)C)F)scc1SC)C)C\t\n", "Name": "A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p2", "E_lumo": -2.4661679153884033, "InChI": "InChI=1S/C128H106F6N10O2S18/c1-51-37-52(2)40-65(39-51)101-99(63-31-29-55(5)71(43-63)145-19)135-103-85(112-95(131)124-109(143(112)17)80(148-22)50-156-124)59(9)117(151-25)92(105(103)137-101)77-48-70-120(161-77)98(134)115(140(70)14)108-58(8)84-90(76-46-68(130)62(12)158-76)122-94(88(111(84)142(108)16)74-34-36-82(150-24)160-74)123(153-27)127(163-122)128-126(154-28)116-125(164-128)96(132)113(144(116)18)86-60(10)118(152-26)93(106-104(86)136-100(64-32-30-56(6)72(44-64)146-20)102(138-106)66-41-53(3)38-54(4)42-66)78-47-69-119(162-78)97(133)114(139(69)13)107-57(7)83-89(75-45-67(129)61(11)157-75)121-91(79(147-21)49-155-121)87(110(83)141(107)15)73-33-35-81(149-23)159-73/h29-50H,1-28H3\n", "E_homo": -5.3029004856566395, "KS_gap": 2.836732570268236, "Unit": "Dimer", "dip": 14.560014176542852}

data:
  {"Val10": [-2.4661679153884033, -2.3964795557799987, -1.6896365924110353, -1.6562210103731123, -1.6136351912449776, -1.4838640912947703, -1.2020357662403987, -1.0614073232664687, -0.8950641204995117, -0.8048855872147587], "Occ10": [-6.042288266710746, -5.983647729828236, -5.936762511708251, -5.635015452084041, -5.6251377189571965, -5.584592753780889, -5.569436011765316, -5.537217730712466, -5.461053061230262, -5.3029004856566395], "dipole": [8.454371049850598, -9.9081417376456, 6.507407339278999]}


unique_id: 69a4bdda39e9a8e5e46c14975064ae02
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.027938859055380027, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)F)C)c1cc(cc(c1)OC)SC)c1c(c(cn1C)OC)SC)SC)SC)c1ccc(o1)c1c(c2c(c3c(cc2n1C)c(c(s3)c1c(c(c(c2c(c(c(c3c2nc(c(n3)c2cc(cc(c2)OC)SC)c2cc(c(c(c2)C)F)C)c2ccc(o2)c2c(c3c(c4c(cc3n2C)c(cs4)F)SC)SC)SC)SC)n1C)SC)OC)F)SC)SC\t\n", "Energy": -291980.7736730978, "CAN_SMILES": "COc1cc(SC)cc(c1)c1nc2c(c3ccc(o3)c3c(SC)c4c(n3C)cc3c(c4SC)scc3F)c(SC)c(c(c2nc1c1cc(C)c(c(c1)C)F)c1c(SC)c(c(n1C)c1sc2c(c1F)cc1c(c2SC)c(SC)c(n1C)c1ccc(o1)c1c(SC)c(SC)c(c2c1nc(c1cc(OC)cc(c1)SC)c(n2)c1cc(C)c(c(c1)C)F)c1n(C)cc(c1SC)OC)OC)SC\t\n", "Name": "A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D8-H_SCH3_SCH3_F-NCH3_S-p2", "E_lumo": -2.5971907390957316, "InChI": "InChI=1S/C100H90F4N8O6S14/c1-43-29-47(30-44(2)71(43)102)74-76(49-33-51(113-9)37-53(35-49)119-13)105-78-67(95(126-20)97(128-22)69(80(78)107-74)84-90(121-15)64(115-11)41-109(84)5)60-25-28-63(117-60)83-92(123-17)66-59(111(83)7)40-56-73(104)99(132-89(56)94(66)125-19)86-87(116-12)100(130-24)85(112(86)8)70-81-79(106-77(50-34-52(114-10)38-54(36-50)120-14)75(108-81)48-31-45(3)72(103)46(4)32-48)68(96(127-21)98(70)129-23)61-26-27-62(118-61)82-91(122-16)65-58(110(82)6)39-55-57(101)42-131-88(55)93(65)124-18/h25-42H,1-24H3\n", "E_homo": -5.166272116428292, "KS_gap": 2.5690813773325605, "Unit": "Dimer", "dip": 12.926434725085102}

data:
  {"Val10": [-2.5971907390957316, -2.5835578346975234, -1.8221288309636792, -1.8025910557981837, -1.622043509526507, -1.6097711744295173, -0.9268198079899483, -0.8979485274180947, -0.7398775860025453, -0.6434404339321879], "Occ10": [-5.927946022636355, -5.856298443234196, -5.844325433383474, -5.77401121189651, -5.766963462916199, -5.589109843860935, -5.5635311409980295, -5.530033924802033, -5.279362636745562, -5.166272116428292], "dipole": [-9.055533121739, 6.360497216399599, 6.6808764202869995]}


unique_id: 483194833bb90c5a8ee61d7c85b1a0f5
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03465610962887877, "SMILES": "c1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)c1c(c(c(n1C)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(c(s3)c1c(c(c(c2cc(c(c3c2nsn3)c2c(c(c(n2C)c2c(c3c(c4c(c(c3n2C)c2ccc(s2)SC)c(cs4)SC)c2cc(c(s2)C)F)C)C)SC)C)o1)F)SC)SC)c1cc(c(s1)C)F)C)C)SC\t\n", "Energy": -288536.678495935, "CAN_SMILES": "CSc1ccc(s1)c1c2c(SC)c(sc2c(c2c1n(C)c(c2C)c1n(C)c(c(c1C)SC)c1c(C)cc(c2c1nsn2)c1occ(c1F)SC)c1sc(c(c1)F)C)c1oc(c(c1SC)F)c1cc(C)c(c2c1nsn2)c1c(SC)c(c(n1C)c1n(C)c2c(c1C)c(c1sc(c(c1)F)C)c1c(c2c2ccc(s2)SC)c(SC)cs1)C\t\n", "Name": "A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p2", "E_lumo": -2.8076980213802365, "InChI": "InChI=1S/C84H70F4N8O2S16/c1-31-25-39(75-61(87)47(99-13)29-97-75)63-65(91-113-89-63)51(31)73-78(103-17)36(6)70(96(73)12)68-34(4)54-58(46-28-42(86)38(8)109-46)81-60(56(72(54)94(68)10)44-22-24-50(102-16)111-44)82(105-19)84(112-81)77-83(106-20)62(88)76(98-77)40-26-32(2)52(66-64(40)90-114-92-66)74-79(104-18)35(5)69(95(74)11)67-33(3)53-57(45-27-41(85)37(7)108-45)80-59(48(100-14)30-107-80)55(71(53)93(67)9)43-21-23-49(101-15)110-43/h21-30H,1-20H3\n", "E_homo": -5.1156589384229685, "KS_gap": 2.307960917042732, "Unit": "Dimer", "dip": 8.366123230613574}

data:
  {"Val10": [-2.8076980213802365, -2.698798054510719, -1.7850669231984913, -1.3873453050663396, -1.1634228094718215, -1.1137076072053025, -1.1094898423715256, -1.0033654368764935, -0.8585736518408352, -0.7448844810310289], "Occ10": [-6.1792159611853625, -6.079703922494252, -6.05415243101737, -6.016900043550012, -5.960899011111864, -5.92043568009363, -5.7025541121965215, -5.561762400906445, -5.373405186845775, -5.1156589384229685], "dipole": [-6.555936641482399, 0.316303768351, 5.1876453800166]}


unique_id: 5d1726c5b943c833a8d2152a9696e85b
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03437184983657998, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)C)F)c1cc(c(c(c1)F)OC)OC)c1cccn1C)OC)SC)c1cc(c(s1)c1[se]c2c3sc(cc3[SiH2]c2c1)c1ccc(c2c(c(c(c3c2nc(c(n3)c2cc(c(c(c2)F)OC)OC)c2ccc(c(c2)C)F)c2cc(c(s2)c2[se]c3c4sccc4[SiH2]c3c2)C)SC)OC)n1C)C\t\n", "Energy": -333885.93552878767, "CAN_SMILES": "COc1c(SC)c(c2sc(c(c2)C)c2cc3c([se]2)c2c([SiH2]3)ccs2)c2c(c1c1ccc(n1C)c1cc3c(s1)c1c([SiH2]3)cc([se]1)c1sc(cc1C)c1c(SC)c(OC)c(c3c1nc(c1cc(F)c(c(c1)OC)OC)c(n3)c1ccc(c(c1)C)F)c1cccn1C)nc(c(n2)c1cc(F)c(c(c1)OC)OC)c1ccc(c(c1)C)F\t\n", "Name": "A7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D6-S_Se-Si-p2", "E_lumo": -2.4466573516089323, "InChI": "InChI=1S/C86H68F4N6O6S6Se2Si2/c1-37-26-41(17-19-45(37)87)67-69(43-30-47(89)75(99-9)52(32-43)97-7)93-73-65(83(103-13)77(101-11)63(71(73)91-67)50-16-15-24-95(50)5)55-29-40(4)80(108-55)58-36-62-86(110-58)82-60(112-62)34-54(106-82)49-21-22-51(96(49)6)64-72-74(94-70(44-31-48(90)76(100-10)53(33-44)98-8)68(92-72)42-18-20-46(88)38(2)27-42)66(84(104-14)78(64)102-12)56-28-39(3)79(107-56)57-35-61-85(109-57)81-59(111-61)23-25-105-81/h15-36H,111-112H2,1-14H3\n", "E_homo": -5.098216439981349, "KS_gap": 2.6515590883724167, "Unit": "Dimer", "dip": 5.711189055637862}

data:
  {"Val10": [-2.4466573516089323, -2.3929692869828556, -1.9512196462632778, -1.9444440111432102, -1.6204380377510692, -1.596927400226016, -1.1024965161632634, -1.0678292103682194, -0.7862729991740915, -0.7843954135384101], "Occ10": [-6.553100405160168, -6.470541059962238, -6.345885700584612, -6.215869698160184, -6.031322078142927, -5.97700815163829, -5.864897241217896, -5.559014050917984, -5.371554812596118, -5.098216439981349], "dipole": [-1.2045224998922, 0.8710080610259999, 5.514358614935999]}


unique_id: 4e002128313c551098ceccfaca341f8e
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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calculator: gaussian
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data:
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calculator: gaussian
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username: murme
calculator: gaussian
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data:
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data:
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calculator: gaussian
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data:
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calculator: gaussian
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data:
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username: murme
calculator: gaussian
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username: murme
calculator: gaussian
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data:
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username: murme
calculator: gaussian
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data:
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calculator: gaussian
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data:
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data:
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calculator: gaussian
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data:
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username: murme
calculator: gaussian
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data:
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data:
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calculator: gaussian
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username: murme
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calculator: gaussian
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data:
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calculator: gaussian
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data:
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data:
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data:
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data:
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data:
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  {"rho": 0.08960862899850423, "SMILES": "c1(c(c(c(c2nonc12)c1c(c(cs1)F)OC)SC)F)c1c(cc(o1)c1cc2c(c3c(c(co3)SC)o2)n1C)F\t\n", "E_opt": 1.7673523108824156, "E_homo_TB": -4.898865825966835, "DeltaU": 0.24653515738076726, "KS_gap": 2.3023009487496635, "Name": "A2-F_OCH3_SCH3_F_H_F-O_S_O-D4-H_SCH3-O_O_NCH3-p1", "InChI": "InChI=1S/C26H16F3N3O5S3/c1-32-11(6-13-20(32)24-23(36-13)14(38-3)7-34-24)12-5-9(27)21(35-12)15-17(29)25(39-4)16(19-18(15)30-37-31-19)26-22(33-2)10(28)8-40-26/h5-8H,1-4H3\n", "D_homo": -0.19407160512578692, "E_homo": -5.287009036218409, "E_lumo_TB": -3.089635191978706, "E_gap": 1.809230633988129, "Energy": -82594.5826693389, "CAN_SMILES": "CSc1c(F)c(c2oc(cc2F)c2cc3c(n2C)c2c(o3)c(co2)SC)c2c(c1c1scc(c1OC)F)non2\t\n", "E_lumo": -2.9847080874687455, "V_oc": 1.0988658259668351, "Unit": "Monomer", "fold": 4, "D_lumo": 0.05246355225498034, "dip": 5.933067552654424}

data:
  {"Val10": [-2.9847080874687455, -1.6409010000413935, -1.1256261942839754, -0.6969108074700694, -0.5153564399154913, -0.19826215857353974, 0.1710507725491725, 0.22775930102395384, 0.31004653236164037, 0.6778628372530123], "Occ10": [-8.146245422728796, -8.067713362662474, -7.690645186522816, -7.094416507342905, -6.93468567137987, -6.775090892346957, -6.696912580298949, -6.449561081337451, -6.225203203566543, -5.287009036218409], "dipole": [2.8427606578117994, -4.9393564470542, -1.6500788816606]}


unique_id: 75af1fec763ff99553f0c944011f9e8f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.037535249455205866, "SMILES": "c1(c(c(c(c2nsnc12)c1c(c2c(o1)c(co2)F)OC)C)SC)c1c(c2c(o1)c(c(n2C)c1c(c2c(c3c(c(c2n1C)c1cc(c(SC)n1C)SC)c(co3)C)c1cc(c(s1)C)C)F)C)C\t\n", "E_opt": 1.8615581293124706, "E_homo_TB": -5.086161795972554, "DeltaU": 0.010721286093600568, "KS_gap": 2.3264646595393015, "Name": "A3-F_OCH3_CH3_SCH3_CH3_CH3-S_O_O_O_NCH3-D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1", "InChI": "InChI=1S/C49H43F2N5O5S5/c1-18-14-26(65-23(18)6)31-32-34(51)40(56(9)39(32)30(28-19(2)16-58-44(28)31)25-15-27(62-11)49(64-13)54(25)7)37-21(4)42-38(55(37)8)22(5)41(60-42)33-36-35(52-66-53-36)29(20(3)48(33)63-12)45-46(57-10)47-43(61-45)24(50)17-59-47/h14-17H,1-13H3\n", "D_homo": -0.0007619188086822604, "E_homo": -5.087685633589919, "E_lumo_TB": -2.781139708620454, "E_gap": 2.3050220873521003, "Energy": -128830.76472842066, "CAN_SMILES": "CSc1c(SC)cc(n1C)c1c2c(C)coc2c(c2c1n(C)c(c2F)c1c(C)c2c(n1C)c(c(o2)c1c(SC)c(C)c(c2c1nsn2)c1oc2c(c1OC)occ2F)C)c1cc(c(s1)C)C\t\n", "E_lumo": -2.7612209740506173, "V_oc": 1.2861617959725542, "Unit": "Monomer", "fold": 0, "D_lumo": 0.009959367284918308, "dip": 3.9342790457624144}

data:
  {"Val10": [-2.7612209740506173, -1.4970616135165884, -1.0601828108953721, -0.6418077507707258, -0.30234571011674444, -0.27429077112562184, -0.20462962290324166, -0.07513063681327796, 0.1225328712677257, 0.24174595344047858], "Occ10": [-6.456119025369324, -6.38319251082402, -6.336606617950302, -6.278564731560327, -6.077962393788692, -6.031077175668707, -5.83850219677426, -5.443692196946716, -5.33729567759144, -5.087685633589919], "dipole": [0.9553132007031999, -3.0779944207944, -2.2565191432926]}


unique_id: ead1f7c29797555bc53e778671a83819
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0462023336339981, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)C)OC)SC)c1cc(c(c(c1)F)OC)F)c1c(c2c(c(cs2)F)n1C)OC)SC)OC)c1c(c2c(s1)c(c(n2C)c1oc2c3[se]ccc3[nH]c2c1)SC)OC\t\n", "E_opt": 2.1591772216779646, "E_homo_TB": -4.522695625565981, "DeltaU": 0.2173373401766221, "KS_gap": 2.4573786377025333, "Name": "A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D7---Se_O-p1", "InChI": "InChI=1S/C51H42F3N5O6S5Se/c1-20-14-21(17-29(66-9)40(20)60-4)32-33(22-15-23(52)41(61-5)24(53)16-22)57-35-31(43(62-6)46(67-10)30(34(35)56-32)38-44(63-7)48-36(58(38)2)25(54)19-69-48)47-45(64-8)39-50(70-47)49(68-11)37(59(39)3)28-18-27-42(65-28)51-26(55-27)12-13-71-51/h12-19,55H,1-11H3\n", "D_homo": -0.18182648141482272, "E_homo": -4.886348588395626, "E_lumo_TB": -2.499991668216692, "E_gap": 2.022703957349289, "Energy": -201004.30814020653, "CAN_SMILES": "COc1c(F)cc(cc1F)c1nc2c(nc1c1cc(C)c(c(c1)SC)OC)c(c(c(c2c1sc2c(c1OC)n(c(c2SC)c1oc2c(c1)[nH]c1c2[se]cc1)C)OC)SC)c1c(OC)c2c(n1C)c(cs2)F\t\n", "E_lumo": -2.428969950693093, "V_oc": 0.7226956255659809, "Unit": "Monomer", "fold": 1, "D_lumo": 0.03551085876179938, "dip": 5.326225562900414}

data:
  {"Val10": [-2.428969950693093, -1.6863440147020867, -1.3334123379660436, -0.8785740205687452, -0.8351174370878307, -0.5217239042451931, -0.4168512225072818, -0.3095295160271774, -0.24876649103476536, -0.21766387680891355], "Occ10": [-6.485099151485275, -6.203379671975001, -6.1798418230639225, -6.0700166690695765, -6.003321561923853, -5.978912948659995, -5.894122269808067, -5.642444160468695, -5.428698723247289, -4.886348588395626], "dipole": [1.7505497800724, -0.07771490064839999, -5.0297330554016]}


