# systems

unique_id: 3d31e60ebf89ba4f6b956c3629c7a743
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: 4b02250cb5714a6441d0c4b0bbdf3069
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: cd44910025d786085b72945ea16a97a7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: 737a21d11572d6dc36427940cb662211
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: f882a38fdf83b54366450dfeb67ccbf7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: 949f27bf1222b21e2174c808d4f5e9c9
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.073279322500268, "SMILES": "c1(c(c(c(c2c1nc(c(n2)C)F)c1c(c(cs1)F)OC)SC)SC)c1c(c(c(n1C)c1c(c2c(c(cs2)F)s1)F)F)F\t\n", "E_opt": 2.5554647997632856, "Energy": -105287.10688031714, "CAN_SMILES": "CSc1c(SC)c(c2scc(c2OC)F)c2c(c1c1n(C)c(c(c1F)F)c1sc3c(c1F)scc3F)nc(c(n2)C)F\t\n", "Name": "A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D5-F_F-S_S-p1", "E_lumo": -2.86666509489504, "InChI": "InChI=1S/C27H17F6N3OS5/c1-8-27(33)35-16-11(23(38-4)24(39-5)12(17(16)34-8)22-20(37-3)9(28)6-40-22)18-13(30)14(31)19(36(18)2)25-15(32)26-21(42-25)10(29)7-41-26/h6-7H,1-5H3\n", "E_homo": -5.8107737944154305, "fold": 1, "KS_gap": 2.9441086995203904, "Unit": "Monomer", "dip": 3.577046843408532}

data:
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unique_id: 2df05a863bbcbf7023683d662b1ddc61
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07938061885523123, "SMILES": "c1(c(c(c(c2c1nc(c(n2)F)C)c1c(c(cs1)SC)F)SC)[CH2])[C]1[C@@H](C(=C(N1C)c1c(cc(c2cccn2C)o1)C)OC)C\t\n", "E_opt": 1.4830559131223708, "Energy": -82750.89474567486, "CAN_SMILES": "COC1=C(N([C]([C@@H]1C)c1c([CH2])c(SC)c(c2c1nc(C)c(n2)F)c1scc(c1F)SC)C)c1oc(cc1C)c1cccn1C\t\n", "Name": "A10-F_CH3_SCH3_F_SCH3_CH3_OCH3_CH3-S_NCH3-D2-CH3_H-NCH3_O-p1", "E_lumo": -2.065861215583937, "InChI": "InChI=1S/C33H32F2N4O2S3/c1-15-13-20(19-11-10-12-38(19)5)41-29(15)28-30(40-7)17(3)27(39(28)6)22-16(2)31(43-9)23(32-24(34)21(42-8)14-44-32)26-25(22)36-18(4)33(35)37-26/h10-14,17H,2H2,1,3-9H3/b27-22-/t17-/m0/s1\n", "E_homo": -4.771707019074967, "fold": 2, "KS_gap": 2.7058458034910298, "Unit": "Monomer", "dip": 5.688603197143929}

data:
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unique_id: 1808e33a776273375f07bcf48454f038
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.0054519386098413, -1.1490551976509555, -0.7007204015134809, -0.5786229124221451, 0.07812388927595836, 0.32569307932565156, 0.4993833563191877, 0.5942694593861563, 0.6935638069890723, 0.7257820880419231], "Occ10": [-7.27700490756641, -7.118063201798081, -7.025653334859329, -6.54183489134608, -6.440717380879532, -6.298184140883896, -6.21178799025653, -5.9211159647442395, -5.847182628916033, -5.290274402541334], "dipole": [0.4690367771418, -2.2088596265704, 2.9497048749364]}


unique_id: 3bd99cd26eafdcef7661e9271c1980c7
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: ea3c8c3f8c7232692b707424c6572ef4
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: 64d44ade3f9b05778ebe3f913052e07e
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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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
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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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username: murme
calculator: gaussian
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calculator: gaussian
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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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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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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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data:
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data:
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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
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"}
key_value_pairs:
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data:
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