# systems

unique_id: 3b43830e8ff5e629013ebf5aa38fc960
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.043376321689174005, "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(cc(o2)c2c(c3c(c(c(c4c(c(c(c5c4nc(c(n5)c4cc(cc(c4)C)C)c4ccc(c(c4)OC)C)c4cc5c(s4)c(c(n5C)c4c(c5c(cco5)n4C)OC)F)SC)C)n3C)F)s2)SC)n1C)OC)F\t\n", "Energy": -227770.32884358987, "CAN_SMILES": "CSc1c(c2cc3c(s2)c(c(n3C)c2n(C)c3c(c2OC)occ3)F)c2nc(c3cc(C)cc(c3)C)c(nc2c(c1C)c1n(C)c2c(c1F)sc(c2SC)c1cc2c(o1)c(c(n2C)c1n(C)c2c(c1F)sc(c2)c1c(SC)c(C)c(c2c1nc(c1cc(C)cc(c1)C)c(n2)c1ccc(c(c1)OC)C)c1n(C)c2c(c1F)scc2SC)OC)c1ccc(c(c1)OC)C\t\n", "Name": "A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D5-OCH3_H-O_NCH3-p2", "E_lumo": -2.31816518680187, "InChI": "InChI=1S/C98H84F4N10O6S8/c1-41-29-42(2)32-51(31-41)73-71(49-25-23-45(5)57(35-49)113-15)103-75-63(80-67(99)96-79(111(80)13)62(119-19)40-123-96)47(7)91(120-20)65(77(75)105-73)61-39-56-94(125-61)70(102)83(110(56)12)85-90(116-18)88-54(108(85)10)37-59(118-88)95-98(122-22)86-97(126-95)68(100)81(112(86)14)64-48(8)92(121-21)66(60-38-55-93(124-60)69(101)82(109(55)11)84-89(115-17)87-53(107(84)9)27-28-117-87)78-76(64)104-72(50-26-24-46(6)58(36-50)114-16)74(106-78)52-33-43(3)30-44(4)34-52/h23-40H,1-22H3\n", "E_homo": -4.681827811036482, "KS_gap": 2.3636626242346117, "Unit": "Dimer", "dip": 2.9457497323209623}

data:
  {"Val10": [-2.31816518680187, -2.3020288348894202, -1.6219890867544582, -1.5371439851304811, -1.5218239747987623, -1.0560738916056926, -0.8155524505363106, -0.569724789192177, -0.41339537648218716, -0.36697275192461665], "Occ10": [-5.968518199198687, -5.942667382475538, -5.87980908075925, -5.875319202065229, -5.82884215473561, -5.7584735104765965, -5.459719703315068, -5.441488074678742, -4.993343758243438, -4.681827811036482], "dipole": [1.857682086401, -1.3986536883087999, -1.8083767891437998]}


unique_id: 27a7a4566f3202cd730bfea7a47c5297
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.050385396578832654, "SMILES": "c1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)c1c(c(c(n1C)c1c(c2c(c3c(c(co3)F)o2)s1)SC)C)SC\t\n", "E_opt": 2.165762377087958, "E_homo_TB": -5.154707277367937, "DeltaU": 0.33097208821437807, "KS_gap": 3.044709193652475, "Name": "A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D4-SCH3_F-O_O_S-p1", "InChI": "InChI=1S/C28H21F2N3O3S5/c1-10-7-12(21-16(30)14(37-4)9-35-21)17-18(32-41-31-17)15(10)20-25(38-5)11(2)19(33(20)3)26-28(39-6)24-27(40-26)23-22(36-24)13(29)8-34-23/h7-9H,1-6H3\n", "D_homo": -0.26261708652116766, "E_homo": -5.679941450410272, "E_lumo_TB": -2.771942260144218, "E_gap": 2.382765017223719, "Energy": -99612.6221618, "CAN_SMILES": "CSc1c(C)c(n(c1c1c(C)cc(c2c1nsn2)c1occ(c1F)SC)C)c1sc2c(c1SC)oc1c2occ1F\t\n", "E_lumo": -2.635232256757797, "V_oc": 1.3547072773679367, "Unit": "Monomer", "fold": 3, "D_lumo": 0.0683550016932104, "dip": 2.493376763604397}

data:
  {"Val10": [-2.635232256757797, -1.5145041119582077, -0.942874525744325, -0.253855020221322, -0.1748875779786083, -0.13632904398207987, 0.08125319866876059, 0.09314457436140906, 0.13328136874735075, 0.31758408629039014], "Occ10": [-7.6247119981857745, -7.241221934944368, -7.231997275082106, -6.539086541357619, -6.45048626846228, -6.4332886724948795, -6.242536856464065, -5.959810555670889, -5.926367762246942, -5.679941450410272], "dipole": [-0.709009879716, -2.0719012018048, -1.192249170982]}


unique_id: 20658b7fb9e862bd5a679c8c8faffa89
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03927452930105718, "SMILES": "c1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)c1c(c(c(n1C)c1c(c2c(c3c(c(c2n1C)c1ccc(s1)SC)c(cs3)SC)c1cc(c(s1)C)F)C)C)SC\t\n", "E_opt": 2.017223584203748, "E_homo_TB": -4.865994471649399, "DeltaU": 0.28683522008285456, "KS_gap": 2.5947961371255865, "Name": "A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p1", "InChI": "InChI=1S/C42H36F2N4OS8/c1-17-13-21(40-33(44)25(50-7)15-49-40)34-35(46-57-45-34)28(17)39-41(53-10)19(3)37(48(39)6)36-18(2)29-31(24-14-22(43)20(4)55-24)42-32(26(51-8)16-54-42)30(38(29)47(36)5)23-11-12-27(52-9)56-23/h11-16H,1-10H3\n", "D_homo": -0.24966446677356924, "E_homo": -5.365323405196538, "E_lumo_TB": -2.844868774689522, "E_gap": 2.0211256969598774, "Energy": -144284.66060873296, "CAN_SMILES": "CSc1ccc(s1)c1c2c(SC)csc2c(c2c1n(C)c(c2C)c1c(C)c(c(n1C)c1c(C)cc(c2c1nsn2)c1occ(c1F)SC)SC)c1cc(c(s1)C)F\t\n", "E_lumo": -2.770527268070951, "V_oc": 1.0659944716493992, "Unit": "Monomer", "fold": 4, "D_lumo": 0.03717075330928532, "dip": 3.9857698224575833}

data:
  {"Val10": [-2.770527268070951, -1.5023134110192913, -1.087285351375642, -1.0614073232664687, -0.8207226138809405, -0.3917351132067909, -0.30373349080398715, -0.14533601275614547, 0.04778319385878888, 0.0950221599970904], "Occ10": [-6.7329404553952115, -6.555114047725971, -6.4373703803985345, -6.392743707318572, -6.340769960012031, -6.128847685654258, -6.04811150331996, -5.971865199679684, -5.667941229173526, -5.365323405196538], "dipole": [-3.8539322853093996, -0.8576903286844, -0.545833599135]}


unique_id: a02dd4ea0877658265258d615b32daec
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.036592190789299234, "SMILES": "c1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)C1=C([C@@H]([C@@]2(N1C2)c1[se]c2c3[se]c(cc3[nH]c2c1)c1c(c(c(c2cc(c(c3c2nsn3)C2=C([C@@H]([C@@]3(N2C3)c2[se]c3c4[se]ccc4[nH]c3c2)C)SC)C)o1)F)SC)C)SC\t\n", "Energy": -404530.37466284726, "CAN_SMILES": "CSC1=C(c2c(C)cc(c3c2nsn3)c2occ(c2F)SC)N2[C@@]([C@H]1C)(C2)c1cc2c([se]1)c1c([nH]2)cc([se]1)c1oc(c(c1SC)F)c1cc(C)c(c2c1nsn2)C1=C(SC)[C@@H]([C@@]2(N1C2)c1cc2c([se]1)c1c([nH]2)cc[se]1)C\t\n", "Name": "A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D7---Se_Se-p2", "E_lumo": -2.766499982939344, "InChI": "InChI=1S/C54H40F2N8O2S6Se4/c1-19-11-23(43-35(55)29(67-5)16-65-43)37-39(61-71-59-37)33(19)41-47(69-7)22(4)54(18-64(41)54)32-15-28-52(76-32)51-26(58-28)13-30(74-51)45-48(70-8)36(56)44(66-45)24-12-20(2)34(40-38(24)60-72-62-40)42-46(68-6)21(3)53(17-63(42)53)31-14-27-50(75-31)49-25(57-27)9-10-73-49/h9-16,21-22,57-58H,17-18H2,1-8H3/t21-,22-,53+,54+,63-,64-/m0/s1\n", "E_homo": -5.079440583624536, "KS_gap": 2.312940600685192, "Unit": "Dimer", "dip": 5.5038263258856}

data:
  {"Val10": [-2.766499982939344, -2.704430811417763, -1.7869172974481482, -1.1657085658978683, -1.0181956422597735, -0.841512112803557, -0.7830892670092405, -0.5916843777138413, -0.5520101768903138, -0.41249740074338304], "Occ10": [-6.6231153014008655, -6.5949515168656445, -6.337232479828863, -6.265775380128875, -6.0515673493450555, -6.036220127627312, -5.875672950083546, -5.72154765964153, -5.293322077776063, -5.079440583624536], "dipole": [-5.3880422264978, 0.698124852471, -0.8796174630771999]}


unique_id: 4024b0857ac656abb6274e45cf46d6c9
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03073875097234232, "SMILES": "c1(c(c(c(c2nonc12)c1c(c(cs1)F)OC)SC)F)c1c(cc(o1)c1sc2c(c(c3c(c2c2cc(cc(c2)F)SC)c(c(s3)c2c(c(c(c3c(c(c(c4c3non4)c3c(cc(o3)c3sc4c(c(c5c(c4c4cc(cc(c4)F)SC)c(cs5)C)c4cc(cc(c4)C)OC)c3)F)F)SC)s2)OC)F)C)c2cc(cc(c2)C)OC)c1)F\t\n", "Energy": -240450.6957977714, "CAN_SMILES": "COc1cc(C)cc(c1)c1c2sc(c(c2c(c2c1cc(s2)c1cc(c(o1)c1c(F)c(SC)c(c2c1non2)c1scc(c1OC)F)F)c1cc(F)cc(c1)SC)C)c1sc(c(c1F)OC)c1c(SC)c(F)c(c2c1non2)c1oc(cc1F)c1cc2c(s1)c(c1cc(F)cc(c1)SC)c1c(c2c2cc(C)cc(c2)OC)scc1C\t\n", "Name": "A2-F_OCH3_SCH3_F_H_F-O_S_O-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p2", "E_lumo": -3.020082889300423, "InChI": "InChI=1S/C84H54F8N4O8S10/c1-31-13-35(19-41(15-31)97-5)56-45-25-52(111-76(45)58(54-33(3)29-109-78(54)56)37-17-39(85)23-43(21-37)105-9)50-27-48(88)72(101-50)61-65(91)81(108-12)63(70-68(61)94-104-96-70)83-74(100-8)66(92)84(114-83)75-34(4)55-59(38-18-40(86)24-44(22-38)106-10)77-46(57(79(55)113-75)36-14-32(2)16-42(20-36)98-6)26-53(112-77)51-28-47(87)71(102-51)60-64(90)80(107-11)62(69-67(60)93-103-95-69)82-73(99-7)49(89)30-110-82/h13-30H,1-12H3\n", "E_homo": -5.44390988803491, "KS_gap": 2.423826998734487, "Unit": "Dimer", "dip": 6.947921367205583}

data:
  {"Val10": [-3.020082889300423, -2.960081783116693, -2.1287739400722736, -2.012472476204128, -1.4166791792006073, -1.1131905908708395, -1.059203200998495, -1.0326993110107612, -0.9357179312199164, -0.8457298776373339], "Occ10": [-6.3788659004461445, -6.351790571351899, -6.3173137452590264, -6.217475169935622, -6.171243025080223, -6.147133737062633, -5.996464292645713, -5.973361825911024, -5.556701083105913, -5.44390988803491], "dipole": [6.9099365364102, 0.4228331725283999, -0.5895765394458]}


unique_id: d2c0c945acef8bed09961d7558478bc9
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06703608051042315, "SMILES": "c1(c(c(cc2c1nc(c(n2)c1cc(c(cc1)F)F)c1ccccc1)SC)C)c1oc2c(c(c3c(c2OC)c(c(o3)c2c(c(c(c3c2nc(c(n3)c2ccccc2)c2cc(c(cc2)F)F)c2oc3c(c(c4c(c3OC)c(co4)C)F)c2F)C)SC)C)F)c1F\t\n", "Energy": -132881.3526760336, "CAN_SMILES": "COc1c2c(oc(c2C)c2c(SC)c(C)c(c3c2nc(c2ccc(c(c2)F)F)c(n3)c2ccccc2)c2oc3c(c2F)c(F)c2c(c3OC)c(C)co2)c(c2c1oc(c2F)c1c(C)c(SC)cc2c1nc(c1ccccc1)c(n2)c1ccc(c(c1)F)F)F\t\n", "Name": "A6-H_F_F_H_H_H_SCH3_CH3---D8-OCH3_F_F_CH3-O_O-p2", "E_lumo": -2.7968678897425385, "InChI": "InChI=1S/C68H42F8N4O6S2/c1-27-26-83-60-41(27)64(81-5)66-45(48(60)73)49(74)62(86-66)43-30(4)68(88-8)47(58-57(43)79-53(32-17-13-10-14-18-32)55(80-58)34-20-22-36(70)38(72)24-34)59-29(3)44-63(84-59)51(76)46-50(75)61(85-67(46)65(44)82-6)42-28(2)40(87-7)25-39-56(42)78-52(31-15-11-9-12-16-31)54(77-39)33-19-21-35(69)37(71)23-33/h9-26H,1-8H3\n", "E_homo": -5.510795474882806, "KS_gap": 2.7139275851402673, "Unit": "Dimer", "dip": 6.760590128332171}

data:
  {"Val10": [-2.7968678897425385, -2.5238560537600616, -1.9556006794132006, -1.7406307298206993, -1.4520267696462605, -1.2290838839486196, -1.0910405226470046, -0.9775146201533443, -0.8244505737662787, -0.7565853770215069], "Occ10": [-7.181139194602565, -7.055776339188304, -6.813595003571435, -6.7724241765165685, -6.630571221171542, -6.57946823821778, -6.2922520587305835, -6.23758438420763, -5.63618554168309, -5.510795474882806], "dipole": [-1.0569670277034, -0.9930545703587998, -6.603199391653999]}


unique_id: d430b8b927427f6e6b6aa42334c04b11
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.035304627114055596, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1cc(c(c(c1)SC)OC)OC)c1cc(c(c(c1)C)F)SC)c1c(cco1)OC)C)OC)c1c(c(c(n1C)c1ccc(c2c(cc(o2)c2cc(c(c3c(c(c(c4c3nc(c(n4)c3cc(c(c(c3)C)F)SC)c3cc(c(c(c3)SC)OC)OC)c3c(c(c(n3C)c3ccc(c4c(cco4)OC)s3)SC)C)OC)C)o2)OC)OC)s1)SC)C\t\n", "Energy": -230778.07644969402, "CAN_SMILES": "COc1cc(oc1c1ccc(s1)c1c(SC)c(c(n1C)c1c(OC)c(C)c(c2c1nc(c1cc(C)c(c(c1)SC)F)c(n2)c1cc(OC)c(c(c1)SC)OC)c1occc1OC)C)c1cc(c(o1)c1c(C)c(OC)c(c2c1nc(c1cc(OC)c(c(c1)SC)OC)c(n2)c1cc(C)c(c(c1)SC)F)c1c(C)c(c(n1C)c1ccc(s1)c1occc1OC)SC)OC\t\n", "Name": "A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D3-OCH3_H-O_S-p2", "E_lumo": -2.3537576797217423, "InChI": "InChI=1S/C96H90F2N6O14S8/c1-43-33-49(37-65(119-19)73(43)97)75-77(51-35-57(107-11)89(113-17)67(39-51)121-21)99-79-69(93-54(106-10)30-32-116-93)45(3)87(111-15)71(81(79)101-75)83-47(5)96(124-24)86(104(83)8)62-26-28-64(126-62)92-59(109-13)41-55(117-92)56-42-60(110-14)94(118-56)70-46(4)88(112-16)72(84-48(6)95(123-23)85(103(84)7)61-25-27-63(125-61)91-53(105-9)29-31-115-91)82-80(70)100-78(52-36-58(108-12)90(114-18)68(40-52)122-22)76(102-82)50-34-44(2)74(98)66(38-50)120-20/h25-42H,1-24H3\n", "E_homo": -4.92014512983789, "KS_gap": 2.566387450116148, "Unit": "Dimer", "dip": 6.981507986936338}

data:
  {"Val10": [-2.3537576797217423, -2.2387623623827664, -1.7308346308519271, -1.520164080251276, -1.4479450617426055, -1.4348291736788603, -0.7769667051537579, -0.6381342136574362, -0.618705284036038, -0.5626770402118658], "Occ10": [-5.968654256128809, -5.959864978442938, -5.936435975075957, -5.915918590013584, -5.872652486234841, -5.697220680535746, -5.68241768653849, -5.635205931786213, -5.185347298031373, -4.92014512983789], "dipole": [6.441298813390399, -2.009668330217, -1.7923048208366]}


unique_id: c3d3965af46aaaf354be8de357c1612a
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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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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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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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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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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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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data:
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calculator: gaussian
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calculator: gaussian
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data:
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data:
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username: murme
calculator: gaussian
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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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data:
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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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username: murme
calculator: gaussian
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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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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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calculator: gaussian
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calculator: gaussian
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data:
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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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username: murme
calculator: gaussian
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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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calculator: gaussian
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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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data:
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username: murme
calculator: gaussian
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calculator: gaussian
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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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data:
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calculator: gaussian
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data:
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unique_id: 51d3b9893a3f51cf44574f51d2ce7b3a
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
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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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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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: 5e60598af02e36b77acda40d96b4127a
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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data:
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username: murme
calculator: gaussian
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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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username: murme
calculator: gaussian
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