# systems

unique_id: b079bf1f16ae4e190e8cd5720b32bba8
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.022008492170504407, "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)c2cc(c(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)c6cc(c(c7c(ccs7)SC)o6)OC)F)n5C)F)OC)SC)s4)F)s3)F)SC)o2)OC)F)n1C)F\t\n", "Energy": -310258.0692846761, "CAN_SMILES": "CSc1cc(sc1c1oc(cc1OC)c1sc2c(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)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)c1oc(c(c1)OC)c1sccc1SC)F\t\n", "Name": "A8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D3-SCH3_OCH3-S_O-p2", "E_lumo": -2.7522684280486005, "InChI": "InChI=1S/C96H64F12N6O8S14/c1-33-19-35(23-39(97)21-33)66-68(37-25-42(115-5)57(100)49(27-37)124-12)111-72-55(88-64(107)94-82(132-88)41(99)32-130-94)90(127-15)80(119-9)53(70(72)109-66)74-60(103)93-77(114(74)4)62(105)84(134-93)47-30-45(118-8)79(122-47)87-51(126-14)31-52(131-87)85-63(106)95-96(135-85)65(108)89(136-95)56-73-71(110-67(36-20-34(2)22-40(98)24-36)69(112-73)38-26-43(116-6)58(101)50(28-38)125-13)54(81(120-10)91(56)128-16)75-59(102)92-76(113(75)3)61(104)83(133-92)46-29-44(117-7)78(121-46)86-48(123-11)17-18-129-86/h17-32H,1-16H3\n", "E_homo": -5.021126583374317, "KS_gap": 2.268858155325716, "Unit": "Dimer", "dip": 8.11224458889155}

data:
  {"Val10": [-2.7522684280486005, -2.6672056353364284, -2.1334815098544895, -1.8770958307329013, -1.784767597952223, -1.7193514259496445, -1.6276218436615022, -1.5494707429995196, -1.0370259213886357, -1.0091342507136591], "Occ10": [-6.324225437309216, -6.254319386612615, -6.207733493738899, -6.155487632572114, -6.069826189367406, -6.043839315714135, -5.971511451661367, -5.835536155697604, -5.070079866832153, -5.021126583374317], "dipole": [6.854417432706799, -4.2206139677296, -1.0059282596742]}


unique_id: a552d860ebdeedbe8221bfee793000ee
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06466115023368267, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc2c(s1)[C]([S@]2C)/C=C(\\C(=O)c1c(cc(s1)c1c(cc(c2c3c(c(o2)c2cc4c(s2)[C]([S@]4C)/C=C(\\C(=O)c2c(ccs2)SC)/OC)C(=O)c2c(C3=O)c(sc2)C)s1)F)SC)/OC\t\n", "Energy": -218759.35965019412, "CAN_SMILES": "CO/C(=C/[C]1[S@@](C)c2c1sc(c2)c1oc(c2c1C(=O)c1c(C2=O)c(sc1)C)c1scc(c1)F)/C(=O)c1sc(cc1SC)c1sc(cc1F)c1oc(c2c1C(=O)c1c(C2=O)csc1C)c1sc2c(c1)[S@@]([C]2/C=C(\\C(=O)c1sccc1SC)/OC)C\t\n", "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D3-SCH3_OCH3-S_O-p2", "E_lumo": -2.821194868848323, "InChI": "InChI=1S/C60H36F2O10S12/c1-21-40-24(19-76-21)46(63)42-44(50(40)67)52(30-11-23(61)18-78-30)71-54(42)32-16-38-60(80-32)37(84(38)8)14-28(70-4)49(66)58-34(74-6)15-35(82-58)56-26(62)12-31(79-56)53-45-43(47(64)25-20-77-22(2)41(25)51(45)68)55(72-53)33-17-39-59(81-33)36(83(39)7)13-27(69-3)48(65)57-29(73-5)9-10-75-57/h9-20H,1-8H3\n", "E_homo": -4.669147305149126, "KS_gap": 1.8479524363008033, "Unit": "Dimer", "dip": 7.4900302171096715}

data:
  {"Val10": [-2.821194868848323, -2.7062539742813954, -2.5094068077811227, -2.41599011955947, -1.8014209661991358, -1.7839784677575163, -1.4516730216279436, -1.2134373369846085, -1.0565909079401559, -0.9758275142198336], "Occ10": [-6.857323700912594, -6.798193359081644, -6.795907602655597, -6.615904284104408, -6.153610046936433, -6.054642235965809, -5.91912953356446, -5.6343351674334325, -4.807898162487375, -4.669147305149126], "dipole": [6.3000084909169995, -1.0405722576542, -3.9150549222443995]}


unique_id: 7b90c52215306baed5c432d9966aba67
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05671768211710968, "SMILES": "c1(c(ccc2nsnc12)OC)c1ccc(c2cc(c(n2C)c2cc(c(c3c2nsn3)c2ccc(c3cc(cn3C)OC)n2C)OC)OC)n1C\t\n", "Energy": -79679.9529649956, "CAN_SMILES": "COc1cn(c(c1)c1ccc(n1C)c1c(OC)cc(c2c1nsn2)c1c(OC)cc(n1C)c1ccc(n1C)c1c(OC)ccc2c1nsn2)C\t\n", "Name": "A1-H_OCH3-S-D1-H_OCH3-NCH3_NCH3-p2", "E_lumo": -2.64715084383647, "InChI": "InChI=1S/C36H34N8O4S2/c1-41-18-19(45-5)15-26(41)22-10-12-25(42(22)2)32-29(47-7)16-20(33-35(32)40-50-38-33)36-30(48-8)17-27(44(36)4)23-11-13-24(43(23)3)31-28(46-6)14-9-21-34(31)39-49-37-21/h9-18H,1-8H3\n", "E_homo": -5.021507542778658, "KS_gap": 2.3743566989421883, "Unit": "Dimer", "dip": 6.057359077583525}

data:
  {"Val10": [-2.64715084383647, -2.374329487556164, -0.49897518552882214, -0.40338158642522004, -0.04421850228959677, 0.04810973049108129, 0.061416098256996864, 0.1211995133525317, 0.45513764264356654, 0.6635768595902196], "Occ10": [-6.6903546362670765, -6.553508575950533, -6.503983853386186, -6.472391434211896, -6.254455443542738, -6.182617384438408, -5.798338191002294, -5.57125917462895, -5.205238821215185, -5.021507542778658], "dipole": [-5.5136606514844, -1.0197563746126, -2.2915588911248]}


unique_id: c80bfbd8b88ab3c608be07d0862ec482
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03332731911510507, "SMILES": "c1(c2c(c(o1)c1ccc[se]1)C(=O)c1coc(c1C2=O)F)c1cc(c(s1)c1cc2c(c3c(c(c(o3)c3ccc(c4c5c(c(o4)c4cc(c(s4)c4cc6c(c7c(c(co7)SC)o6)n4C)F)C(=O)c4c(C5=O)coc4F)[se]3)SC)o2)n1C)F\t\n", "Energy": -270940.60402842157, "CAN_SMILES": "CSc1c(oc2c1oc1c2n(c(c1)c1sc(cc1F)c1oc(c2c1C(=O)c1c(C2=O)coc1F)c1ccc[se]1)C)c1ccc([se]1)c1oc(c2c1C(=O)c1c(C2=O)c(oc1)F)c1cc(c(s1)c1cc2c(n1C)c1c(o2)c(co1)SC)F\t\n", "Name": "A12-H_F_H_F-O_Se_O_S-D4-H_SCH3-O_O_NCH3-p2", "E_lumo": -3.032600126871632, "InChI": "InChI=1S/C56H24F4N2O12S4Se2/c1-61-21(12-23-37(61)49-45(70-23)27(75-3)16-67-49)52-19(57)11-26(78-52)44-36-34(40(64)18-15-69-56(60)32(18)42(36)66)47(73-44)29-7-8-30(80-29)48-54(76-4)51-50(74-48)38-24(71-51)13-22(62(38)2)53-20(58)10-25(77-53)43-35-33(46(72-43)28-6-5-9-79-28)39(63)17-14-68-55(59)31(17)41(35)65/h5-16H,1-4H3\n", "E_homo": -5.057916377279262, "KS_gap": 2.02531625040763, "Unit": "Dimer", "dip": 7.26502969631453}

data:
  {"Val10": [-3.032600126871632, -2.8771959012864703, -2.751805834486186, -2.6409738592089385, -1.7574745777697829, -1.5816073898942973, -1.3050852851146773, -1.11188444434167, -0.6587876556499309, -0.456661480260931], "Occ10": [-7.065518015385028, -6.96303993561726, -6.925379377359536, -6.69729353970329, -6.633727741950368, -6.362729548533696, -6.122208107464313, -5.955864904697356, -5.294845915393427, -5.057916377279262], "dipole": [-4.5325194988022, -5.0579072931132, -2.5796312324792]}


unique_id: c460a92dee95195a9a6ca1bd60be6e55
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06180358607729584, "SMILES": "c1(cc(cc2nn(nc12)C)F)c1sc2c(c(c3c(c2OC)c(c(n3C)c2c(cc(c3c2nn(n3)C)c2sc3c(c(c4c(c3OC)c(cn4C)C)OC)c2C)F)C)OC)c1C\t\n", "Energy": -93512.86046271675, "CAN_SMILES": "COc1c2c(C)c(sc2c(c2c1n(C)c(c2C)c1c(F)cc(c2c1nn(n2)C)c1sc2c(c1C)c(OC)c1c(c2OC)c(C)cn1C)OC)c1cc(F)cc2c1nn(n2)C\t\n", "Name": "A1-F_H-NCH3-D8-OCH3_CH3_OCH3_CH3-S_NCH3-p2", "E_lumo": -2.0736708833729303, "InChI": "InChI=1S/C44H40F2N8O4S2/c1-17-16-51(5)35-26(17)39(57-11)43-28(37(35)55-9)19(3)42(60-43)23-15-24(46)30(33-32(23)49-54(8)50-33)34-18(2)27-36(52(34)6)38(56-10)29-20(4)41(59-44(29)40(27)58-12)22-13-21(45)14-25-31(22)48-53(7)47-25/h13-16H,1-12H3\n", "E_homo": -4.882919953756556, "KS_gap": 2.8092490703836255, "Unit": "Dimer", "dip": 10.038342768104037}

data:
  {"Val10": [-2.0736708833729303, -1.7871077771503185, -0.9493780470041489, -0.7806946650390962, -0.14144478455466095, 0.0331434681776793, 0.08258655658395458, 0.21333726643103917, 0.28664474038068455, 0.4586751228267342], "Occ10": [-7.245085951759827, -7.059585933231716, -6.877514549342675, -6.62956439988864, -6.499085803901799, -6.240768116372481, -6.004464440136876, -5.721193911623213, -5.092420414758159, -4.882919953756556], "dipole": [7.3093223562632, 6.194788848453399, 2.994448754822]}


unique_id: 4f6b28053c4aa52283e53faf4b43548f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06719751528135484, "SMILES": "c1(c(ccc2nsnc12)OC)c1ccc(c2cc(c(n2C)c2cc(c(c3c2nsn3)c2ccc(c3cc(cn3C)OC)o2)OC)OC)o1\t\n", "Energy": -78621.38336751498, "CAN_SMILES": "COc1cn(c(c1)c1ccc(o1)c1c(OC)cc(c2c1nsn2)c1c(OC)cc(n1C)c1ccc(o1)c1c(OC)ccc2c1nsn2)C\t\n", "Name": "A1-H_OCH3-S-D1-H_OCH3-NCH3_O-p2", "E_lumo": -2.6050276182707495, "InChI": "InChI=1S/C34H28N6O6S2/c1-39-16-17(41-3)13-20(39)22-9-11-26(45-22)30-27(43-5)14-18(31-33(30)38-48-36-31)34-28(44-6)15-21(40(34)2)23-10-12-25(46-23)29-24(42-4)8-7-19-32(29)37-47-35-19/h7-16H,1-6H3\n", "E_homo": -4.485688140572843, "KS_gap": 1.8806605223020934, "Unit": "Dimer", "dip": 7.079439436402234}

data:
  {"Val10": [-2.6050276182707495, -2.381758195940816, -1.0630944291999793, -0.7117138014673253, -0.09406976148623757, 0.03469451718106824, 0.13477799497869095, 0.18356801012038143, 0.3029987833813293, 0.42667453286207835], "Occ10": [-7.561636005381291, -7.395537705088554, -7.120974820102688, -6.907038903179114, -6.49647351084346, -6.274047641480282, -6.0228321257033235, -5.724486489332161, -4.998976515150482, -4.485688140572843], "dipole": [-5.820077027895399, -4.009255587448799, 0.41356469573939997]}


unique_id: 41801085f352d79d6335bf422c4a9aae
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0806155302307954, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)SC)c1cc(c(o1)c1c(c2c(c(c(s2)c2c(cc(c3c4c(c([se]3)c3cc(c(o3)c3c(c5c(c(cs5)F)s3)F)F)C(=O)c3c(C4=O)cc(c(c3)SC)OC)[se]2)F)F)s1)F)F\t\n", "Energy": -422983.9166747344, "CAN_SMILES": "CSc1cc2c(cc1OC)C(=O)c1c(C2=O)c([se]c1c1[se]c(c(c1)F)c1sc2c(c1F)sc(c2F)c1oc(cc1F)c1[se]c(c2c1C(=O)c1c(C2=O)cc(c(c1)SC)OC)c1[se]cc(c1)F)c1cc(c(o1)c1sc2c(c1F)scc2F)F\t\n", "Name": "A13-F_OCH3_SCH3_F-Se_Se_O-D5-F_F-S_S-p2", "E_lumo": -3.217773608767451, "InChI": "InChI=1S/C56H22F8O8S6Se4/c1-69-24-6-16-18(8-28(24)73-3)41(67)32-34(39(16)65)55(30-5-15(57)14-79-30)81-53(32)26-11-21(59)44(72-26)47-37(63)49-50(77-47)38(64)51(78-49)52-22(60)12-31(80-52)56-35-33(42(68)19-9-29(74-4)25(70-2)7-17(19)40(35)66)54(82-56)27-10-20(58)43(71-27)46-36(62)48-45(76-46)23(61)13-75-48/h5-14H,1-4H3\n", "E_homo": -5.4362906999480884, "KS_gap": 2.2185170911806376, "Unit": "Dimer", "dip": 1.8650180185049912}

data:
  {"Val10": [-3.217773608767451, -3.069362709390552, -2.9005432704953775, -2.799289703098707, -2.0346497558139878, -1.8461564848231957, -1.3313986954002404, -1.2935204460543213, -0.9346294757789417, -0.7998514808002507], "Occ10": [-6.998822908239303, -6.967829139557549, -6.929678776351388, -6.8182209391955775, -6.6734019427738955, -6.277966081067791, -6.183515360177212, -6.118425724806926, -5.857468532833244, -5.4362906999480884], "dipole": [-0.403760164719, 1.7956535711916, 0.3014932685836]}


unique_id: 5a45386462af30cbf292117e3251e1e5
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05466528144509313, "SMILES": "c1(c(cc(c2nn(nc12)C)c1c(c(cn1C)C)OC)C)c1c(c(c(o1)c1c(c2c(c(c(s2)c2c(c(c(c3cc(c(c4c3nn(n4)C)c3c(c(c(o3)c3c(c4c(c(cs4)F)s3)F)F)C)C)n2C)OC)C)F)s1)F)F)C\t\n", "Energy": -134351.99422967937, "CAN_SMILES": "COc1c(C)c(n(c1c1cc(C)c(c2c1nn(n2)C)c1oc(c(c1C)F)c1sc2c(c1F)scc2F)C)c1sc2c(c1F)sc(c2F)c1oc(c(c1F)C)c1c(C)cc(c2c1nn(n2)C)c1n(C)cc(c1OC)C\t\n", "Name": "A2-CH3_OCH3_H_CH3_F_CH3-NCH3_NCH3_O-D5-F_F-S_S-p2", "E_lumo": -2.2024079506542114, "InChI": "InChI=1S/C52H40F6N8O4S4/c1-17-13-23(38-40(67-11)19(3)15-63(38)7)33-35(61-65(9)59-33)26(17)41-21(5)29(55)45(70-41)49-32(58)52-51(74-49)30(56)47(73-52)37-22(6)43(68-12)39(64(37)8)24-14-18(2)27(36-34(24)60-66(10)62-36)42-20(4)28(54)44(69-42)48-31(57)50-46(72-48)25(53)16-71-50/h13-16H,1-12H3\n", "E_homo": -5.0956041469230104, "KS_gap": 2.893196196268799, "Unit": "Dimer", "dip": 6.046510318134605}

data:
  {"Val10": [-2.2024079506542114, -2.021425022206145, -1.6487106678303869, -1.516300063435816, -0.46335548122292547, -0.31829158232702365, -0.28000516219073895, -0.2719233805415019, -0.02655831275978243, 0.1301792707405729], "Occ10": [-6.866167401370514, -6.777403860159028, -6.5980536148724225, -6.548256778447831, -6.265965859831045, -6.0591593260458545, -5.950259359176337, -5.624566279850685, -5.363908413123271, -5.0956041469230104], "dipole": [-5.143946157737, 0.32805019331540003, 3.1610896893755998]}


unique_id: 1dbbc009acbab62bde8bc1a64d855c51
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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username: murme
calculator: gaussian
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-2.984027802818136, -2.8823932760171247, -2.737220531577125, -2.6052997321309928, -1.9242259513271052, -1.6813643310596276, -1.1577356297927288, -0.9379492648739145, -0.8303826559195908, -0.5682281629608368], "Occ10": [-6.840833600981828, -6.7718527374100566, -6.705783492142893, -6.700286792165971, -6.641183661721045, -6.464364075334706, -6.2258834882171525, -5.923020761765945, -5.602062463608533, -5.308152283159342], "dipole": [-7.1287030895826, 1.7311689668224, -3.0545727397535996]}


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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: 1839c3fd9546c24075d80abe120b5704
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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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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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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calculator: gaussian
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calculator: gaussian
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: e38af98d18730a9dec194cc1982481fc
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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