# systems

unique_id: 4672a8a6df7ad7d6fc465d488b1c1abc
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04020876345811637, "SMILES": "c1(c(c(c(c2nn(nc12)C)c1c(c2c(c(cn2C)SC)n1C)SC)C)F)c1c(c2c(s1)c(c(o2)c1oc2c(c(c3c(c2c2cc(c(c(c2)C)C)C)c(co3)OC)c2cc(c(c(c2)F)C)F)c1SC)C)SC\t\n", "E_opt": 2.311819491587812, "E_homo_TB": -4.9436013445908955, "DeltaU": 0.17935024528660382, "KS_gap": 3.156221453580332, "Name": "A3-SCH3_SCH3_CH3_F_CH3_SCH3-NCH3_NCH3_NCH3_S_O-D10-CH3_CH3_CH3_SCH3_F_CH3_F_OCH3-O_O-p1", "InChI": "InChI=1S/C54H48F3N5O4S5/c1-21-15-27(16-22(2)23(21)3)34-36-31(63-10)20-64-46(36)35(28-17-29(55)24(4)30(56)18-28)37-47(34)66-48(51(37)68-12)45-26(6)50-49(65-45)54(70-14)52(71-50)38-39(57)25(5)33(40-41(38)59-62(9)58-40)43-53(69-13)44-42(61(43)8)32(67-11)19-60(44)7/h15-20H,1-14H3\n", "D_homo": -0.14275093108382997, "E_homo": -5.2291032067585554, "E_lumo_TB": -2.1460803815837712, "E_gap": 2.7975209630071243, "Energy": -134771.49049414808, "CAN_SMILES": "CSc1c2oc(c(c2sc1c1c(F)c(C)c(c2c1nn(n2)C)c1n(C)c2c(c1SC)n(cc2SC)C)C)c1oc2c(c1SC)c(c1cc(F)c(c(c1)F)C)c1c(c2c2cc(C)c(c(c2)C)C)c(OC)co1\t\n", "E_lumo": -2.0728817531782235, "V_oc": 1.1436013445908955, "Unit": "Monomer", "fold": 3, "D_lumo": 0.03659931420277385, "dip": 4.395474549620179}

data:
  {"Val10": [-2.0728817531782235, -1.7008204720670503, -1.041270897608437, -0.5114924231000311, -0.44267482784440637, -0.23540570049680104, -0.20471125706131477, -0.15951314487484078, -0.02438140187783305, 0.12704996134777066], "Occ10": [-6.661020762132809, -6.4804732158611325, -6.260632428170269, -6.09352730659463, -6.068111872047871, -6.028845842014709, -5.842094099729477, -5.7020370958620585, -5.3368602954150495, -5.2291032067585554], "dipole": [-0.8686404246269999, -1.068457244671, 4.1742136319758]}


unique_id: dd4be7ab5e907c6c9e80e0a4a57e85a5
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.10903876805983183, "SMILES": "c1(c2c(c(o1)c1cc(cs1)F)C(=O)c1c(scc1C2=O)C)c1cc(c(s1)c1oc2c(c(c3c(c2C)c(co3)C)C)c1F)SC\t\n", "E_opt": 1.9206803077249788, "E_homo_TB": -5.207579000413282, "DeltaU": 0.22988178913385404, "KS_gap": 2.7030702421165445, "Name": "A12-F_H_CH3_SCH3-O_S_S_S-D8-CH3_F_CH3_CH3-O_O-p1", "InChI": "InChI=1S/C33H20F2O5S4/c1-11-8-38-28-13(3)21-25(35)32(39-29(21)12(2)20(11)28)33-19(41-5)7-18(44-33)31-23-24(30(40-31)17-6-15(34)9-43-17)27(37)22-14(4)42-10-16(22)26(23)36/h6-10H,1-5H3\n", "D_homo": -0.14179853257297736, "E_homo": -5.4911760655592365, "E_lumo_TB": -2.9642723365644454, "E_gap": 2.2433066638488364, "Energy": -93573.86397105428, "CAN_SMILES": "CSc1cc(sc1c1oc2c(c1F)c(C)c1c(c2C)c(C)co1)c1oc(c2c1C(=O)c1csc(c1C2=O)C)c1scc(c1)F\t\n", "E_lumo": -2.788105823442692, "V_oc": 1.4075790004132818, "Unit": "Monomer", "fold": 1, "D_lumo": 0.08808325656087668, "dip": 0.8666902539119156}

data:
  {"Val10": [-2.788105823442692, -2.6309056463799227, -1.749719332752838, -1.3530861700616612, -0.7231425835975596, -0.1712956750233918, -0.04664031564576546, 0.1108319752772478, 0.30133888883384286, 0.4072728146267045], "Occ10": [-7.45445035583131, -7.435157483140033, -7.368843335398649, -7.241167512172319, -7.039068548169343, -7.004510087918397, -6.559250178401675, -6.2921432131864865, -6.03695483504997, -5.4911760655592365], "dipole": [0.08780105712559999, -0.5709496080594, 0.6461110706761999]}


unique_id: fa781c1a428028fb3bd0d4e8759022f1
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.056514748959044146, "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(cc2n1C)c(cs3)F)SC)SC)F\t\n", "E_opt": 2.522443782829214, "E_homo_TB": -4.8541575187288, "DeltaU": 0.2677056157077242, "KS_gap": 2.9316730961072532, "Name": "A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D8-H_SCH3_SCH3_F-NCH3_S-p1", "InChI": "InChI=1S/C54H46F3N5OS7/c1-23-15-24(2)17-28(16-23)42-41(27-14-13-25(3)33(18-27)63-8)58-43-36(46-39(56)54-45(62(46)7)35(64-9)22-69-54)26(4)49(65-10)38(44(43)59-42)34-20-32-51(70-34)40(57)47(61(32)6)48-52(66-11)37-31(60(48)5)19-29-30(55)21-68-50(29)53(37)67-12/h13-22H,1-12H3\n", "D_homo": -0.2572564434743674, "E_homo": -5.368670405677535, "E_lumo_TB": -2.4578956540369954, "E_gap": 2.396261864691805, "Energy": -150268.72178019703, "CAN_SMILES": "CSc1c(c2sc3c(c2)n(c(c3F)c2c(SC)c3c(n2C)cc2c(c3SC)scc2F)C)c2nc(c3cc(C)cc(c3)C)c(nc2c(c1C)c1c(F)c2c(n1C)c(cs2)SC)c1ccc(c(c1)OC)C\t\n", "E_lumo": -2.4369973095702817, "V_oc": 1.0541575187288001, "Unit": "Monomer", "fold": 1, "D_lumo": 0.01044917223335684, "dip": 7.919443608823603}

data:
  {"Val10": [-2.4369973095702817, -1.6341525763073506, -1.5923014646018736, -0.8965063239588033, -0.6723661372760902, -0.4977234617717013, -0.39059223499376744, -0.3084682719722271, -0.2915155784790463, -0.08538932934446442], "Occ10": [-6.512854765230129, -6.474432288163722, -6.320443054651829, -6.106044544165839, -6.0355398429767035, -5.966504556632883, -5.947347740871729, -5.6892205330445815, -5.523584826314258, -5.368670405677535], "dipole": [-5.1524932870111995, -2.0278072463714, -5.6619252708072]}


unique_id: 76a9b19d1b7a8abf54f4ef205032bc0c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06282579873837146, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(c(co2)OC)n1C)C)C)OC)c1cc2c(s1)c(c(n2C)c1cc(c(c2c(ccn2C)F)s1)SC)C\t\n", "E_opt": 2.2645587563310983, "E_homo_TB": -4.483701709393063, "DeltaU": 0.43630736351470434, "KS_gap": 2.911046865500783, "Name": "A11-SCH3_H_OCH3_CH3_CH3_OCH3_CH3_H-NCH3_O_S_NCH3-D3-F_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C38H36FN5O3S4/c1-17-27(32-18(2)36-34(44(32)6)22(45-7)16-47-36)30-29(40-15-26(41-30)49-10)28(35(17)46-8)23-13-21-37(50-23)19(3)31(43(21)5)24-14-25(48-9)38(51-24)33-20(39)11-12-42(33)4/h11-16H,1-10H3\n", "D_homo": -0.326835957538675, "E_homo": -5.137373624470413, "E_lumo_TB": -2.445269570921689, "E_gap": 2.038432138471374, "Energy": -99658.95152477425, "CAN_SMILES": "CSc1cnc2c(n1)c(c(c(c2c1cc2c(s1)c(c(n2C)c1cc(c(s1)c1n(C)ccc1F)SC)C)OC)C)c1n(C)c2c(c1C)occ2OC\t\n", "E_lumo": -2.2263267589696305, "V_oc": 0.6837017093930633, "Unit": "Monomer", "fold": 4, "D_lumo": 0.10947140597602933, "dip": 6.3066693375018685}

data:
  {"Val10": [-2.2263267589696305, -1.4117539183301968, -0.9646436345638189, -0.8526415696875232, -0.0926275580269461, 0.08683153280375587, 0.12598871729282032, 0.26030411870909703, 0.3656121826233983, 0.4634371153809986], "Occ10": [-7.009136023542539, -6.74826046572693, -6.684422554113765, -6.3178307615934886, -6.218046609042134, -5.993743154043275, -5.888054130724632, -5.861278126876655, -5.308832567809952, -5.137373624470413], "dipole": [0.7250455010553999, 3.447720860748, -5.230832440477199]}


unique_id: 8a58a3d1b46b393d54b118fdb5d4524f
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.059415445986718024, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(c(co2)OC)n1C)C)C)OC)c1cc2c(s1)c(c(n2C)c1c(cc(c2c(ccs2)C)s1)OC)C\t\n", "E_opt": 2.313650817843154, "E_homo_TB": -4.440353971456246, "DeltaU": 0.44166800656150507, "KS_gap": 2.947401277229338, "Name": "A11-SCH3_H_OCH3_CH3_CH3_OCH3_CH3_H-NCH3_O_S_NCH3-D2-OCH3_CH3-S_S-p1", "InChI": "InChI=1S/C38H36N4O4S4/c1-17-11-12-48-36(17)25-14-22(43-7)38(50-25)32-20(4)37-21(41(32)5)13-24(49-37)28-29-30(40-26(47-10)15-39-29)27(18(2)34(28)45-9)31-19(3)35-33(42(31)6)23(44-8)16-46-35/h11-16H,1-10H3\n", "D_homo": -0.3527684084198972, "E_homo": -5.1458907882960405, "E_lumo_TB": -2.3762887073499184, "E_gap": 2.0640652641063277, "Energy": -97498.34909586936, "CAN_SMILES": "CSc1cnc2c(n1)c(c(c(c2c1cc2c(s1)c(c(n2C)c1sc(cc1OC)c1sccc1C)C)OC)C)c1n(C)c2c(c1C)occ2OC\t\n", "E_lumo": -2.1984895110667027, "V_oc": 0.6403539714562461, "Unit": "Monomer", "fold": 3, "D_lumo": 0.08889959814160786, "dip": 3.4705582630035825}

data:
  {"Val10": [-2.1984895110667027, -1.4097130643783693, -1.017569780381213, -0.9191189857450525, -0.3095295160271774, -0.045415803274668924, 0.14109103653634417, 0.26403207859443534, 0.3751361677319268, 0.5493162496739016], "Occ10": [-6.997380704780013, -6.90584160219404, -6.857976774177178, -6.485861070293957, -6.218073820428159, -5.995729585223054, -5.861631874894972, -5.823916893865199, -5.347799272596846, -5.1458907882960405], "dipole": [2.07280657173, 0.8537956112885999, -2.6493925015444]}


unique_id: 383846c54d5e1fb29bb5d38d173d4c7d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06543269800517411, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(c(co2)OC)n1C)C)C)OC)c1cc2c(s1)c(c(n2C)c1oc2c3sccc3[GeH2]c2c1)C\t\n", "E_opt": 2.1231901636638213, "E_homo_TB": -4.140321229151574, "DeltaU": 0.4738862876143557, "KS_gap": 2.70092054262062, "Name": "A11-SCH3_H_OCH3_CH3_CH3_OCH3_CH3_H-NCH3_O_S_NCH3-D6-S_O-Ge-p1", "InChI": "InChI=1S/C36H32GeN4O4S3/c1-15-25(30-16(2)33-31(41(30)5)22(42-6)14-44-33)28-27(38-13-24(39-28)46-8)26(32(15)43-7)23-12-20-35(48-23)17(3)29(40(20)4)21-11-19-34(45-21)36-18(37-19)9-10-47-36/h9-14H,37H2,1-8H3\n", "D_homo": -0.38438803898021145, "E_homo": -4.909097307111997, "E_lumo_TB": -2.3871732617596657, "E_gap": 1.7531479673919086, "Energy": -141041.21339739385, "CAN_SMILES": "CSc1cnc2c(n1)c(c(c(c2c1cc2c(s1)c(c(n2C)c1cc2c(o1)c1c([GeH2]2)ccs1)C)OC)C)c1n(C)c2c(c1C)occ2OC\t\n", "E_lumo": -2.2081767644913772, "V_oc": 0.3403212291515743, "Unit": "Monomer", "fold": 0, "D_lumo": 0.08949824863414424, "dip": 4.905431264752803}

data:
  {"Val10": [-2.2081767644913772, -1.6266966565366738, -0.9833106453765348, -0.8966968036609738, -0.15720017706276956, 0.13028811628467035, 0.18446598585918556, 0.2782092107131307, 0.33475447087176585, 0.5562551531101152], "Occ10": [-7.173764908989961, -7.140403749724086, -6.99599292409277, -6.894059072045491, -6.241557246567187, -6.009416912393311, -5.9530077091647975, -5.831563293338046, -5.194925705911951, -4.909097307111997], "dipole": [1.9212521705594, 0.46325328829339996, -4.4897040416067995]}


unique_id: 6abf3b43dd80a01a8aceab39dbd90bf7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.060023320676068644, "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)c2cc3c(c4c(c(co4)F)o3)s2)F)n1C)F\t\n", "E_opt": 2.174265935231233, "E_homo_TB": -5.210762732578133, "DeltaU": 0.1280839940166958, "KS_gap": 2.5663602387301228, "Name": "A8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D4-H_F-O_O_S-p1", "InChI": "InChI=1S/C46H26F7N3O4S6/c1-15-7-16(9-18(47)8-15)31-32(17-10-21(57-3)27(50)23(11-17)61-5)55-34-26(43-30(53)46-40(65-43)20(49)14-63-46)44(62-6)38(58-4)25(33(34)54-31)35-28(51)45-36(56(35)2)29(52)42(66-45)24-12-22-41(64-24)39-37(60-22)19(48)13-59-39/h7-14H,1-6H3\n", "D_homo": -0.06459983042184714, "E_homo": -5.339962393421827, "E_lumo_TB": -2.900570481881402, "E_gap": 2.310192250696731, "Energy": -144836.8910100915, "CAN_SMILES": "COc1c(SC)c(c2c(c1c1n(C)c3c(c1F)sc(c3F)c1cc3c(s1)c1c(o3)c(co1)F)nc(c(n2)c1cc(OC)c(c(c1)SC)F)c1cc(C)cc(c1)F)c1sc2c(c1F)scc2F\t\n", "E_lumo": -2.7736021546917047, "V_oc": 1.4107627325781331, "Unit": "Monomer", "fold": 4, "D_lumo": 0.06348416359484865, "dip": 4.05184232649349}

data:
  {"Val10": [-2.7736021546917047, -1.902347996963514, -1.8717623990721253, -1.6935278206125197, -1.0124812511946564, -0.8291037207764456, -0.6379437339552656, -0.5163632611983928, -0.43783120113206897, -0.4216132150615461], "Occ10": [-7.091994693986738, -6.999829729522205, -6.961815423246165, -6.738491578144182, -6.575114416453882, -6.473615946582991, -6.287517277562344, -6.1884678324336475, -6.162535381552425, -5.339962393421827], "dipole": [-3.9046019918193995, 1.0657749401172, -0.18876785018199999]}


unique_id: 78cf308bb70909532097da3ce1b6f415
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05791285670540486, "SMILES": "c1(c(c(c(c2c1ncc(n2)SC)c1c(c2c(o1)c(cs2)F)OC)SC)F)c1c(c2c(s1)cc(n2C)c1c(c2c(cco2)n1C)OC)SC\t\n", "E_opt": 2.311498397219111, "E_homo_TB": -4.614343573696052, "DeltaU": 0.2367662697980184, "KS_gap": 2.5428496012050696, "Name": "A11-SCH3_H_F_OCH3_SCH3_F_H_SCH3-O_S_S_NCH3-D5-OCH3_H-O_NCH3-p1", "InChI": "InChI=1S/C33H26F2N4O4S5/c1-38-14-8-9-42-26(14)28(40-3)23(38)15-10-16-24(39(15)2)32(46-7)31(48-16)18-20(35)30(45-6)19(22-21(18)36-11-17(37-22)44-5)27-29(41-4)33-25(43-27)13(34)12-47-33/h8-12H,1-7H3\n", "D_homo": -0.2154053317688902, "E_homo": -5.045154237233833, "E_lumo_TB": -2.5450265120870195, "E_gap": 2.069317061609033, "Energy": -108418.48914943027, "CAN_SMILES": "CSc1cnc2c(n1)c(c(c(c2c1sc2c(c1SC)n(c(c2)c1n(C)c2c(c1OC)occ2)C)F)SC)c1oc2c(c1OC)scc2F\t\n", "E_lumo": -2.502304636028763, "V_oc": 0.8143435736960523, "Unit": "Monomer", "fold": 4, "D_lumo": 0.021360938029128196, "dip": 3.16416833072609}

data:
  {"Val10": [-2.502304636028763, -1.2473699353569945, -1.1967295459656468, -0.8429815276488728, -0.4575322446137108, -0.23875270097779822, 0.196874377886297, 0.29570613192679884, 0.33173400702306105, 0.44621230802757406], "Occ10": [-7.203370896984472, -6.786438040319117, -6.498487153409263, -6.4455882189778935, -6.275789170185842, -6.216060177862356, -6.005335204489656, -5.888081342110657, -5.721955830431895, -5.045154237233833], "dipole": [2.9313595690067995, -0.5758714450137999, 1.0428156026738]}


unique_id: 8a3f127f12b3a4b06b89c88fcc97d5d6
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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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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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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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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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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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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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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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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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
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-2.7160228618641433, -2.6748792461953, -1.6700171830874666, -1.321956344449785, -1.0188487155243584, -0.8632812216230509, -0.3926603003316193, -0.22245308074920223, -0.17564949678729055, 0.003483057411119007], "Occ10": [-6.550215998241586, -6.470214523329945, -6.13396342622684, -6.116003911450757, -6.022287897982837, -5.985661372394038, -5.854584125914662, -5.723534090821309, -5.277185725863612, -5.160584936749199], "dipole": [-1.6009708238929998, -4.919279957924, -0.44825393679819997]}


unique_id: a775943ff4135510ccdec8d00ed029e0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: c8b1110ee38c13f8bf09c783d7fcedf0
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: 537d38bf0c63931baa916c6e60e98c9d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: 88ae4bf35e2ab9f2f804014b4c5f4eb9
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: 175db10733fffd61976af54007911639
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: b93cf749bd253544cbd721943e11e6c3
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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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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username: murme
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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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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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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data:
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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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