# systems

unique_id: fa086cf01e8d4f0dc77ef9e8e9c3de0c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.7906364823429586, -2.386030383546642, -1.3073982529267485, -0.9518270717463418, -0.5964735816541299, 0.09333505406357964, 0.13875085733824857, 0.23782751385296969, 0.26710696521518884, 0.46330105845087666], "Occ10": [-7.342557136499111, -7.3178219866029615, -7.163342948142628, -6.798166147695619, -6.4435201536400415, -6.35608997034375, -6.242019840129602, -6.007267212897386, -5.639342062461917, -5.046623652079149], "dipole": [-2.4278722207556, 1.3163827079554, -0.11192832685599999]}


unique_id: 7828a45a38d41b431c3eeb7fabb1e220
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.07824819077528136, "SMILES": "c1(c(c(c(c2nonc12)c1c(c2c(c(cs2)C)n1C)F)C)F)c1c(c2c(c(c(n2C)c2cc(c(c3c(cco3)F)s2)F)C)n1C)OC\t\n", "E_opt": 1.8738304644066375, "Energy": -80771.46217655548, "CAN_SMILES": "COc1c(c2c(F)c(C)c(c3c2non3)c2n(C)c3c(c2F)scc3C)n(c2c1n(C)c(c2C)c1cc(c(s1)c1occc1F)F)C\t\n", "Name": "A3-CH3_F_CH3_F_CH3_OCH3-O_NCH3_S_NCH3_NCH3-D3-F_F-O_S-p1", "E_lumo": -2.6801582550840273, "InChI": "InChI=1S/C33H25F4N5O3S2/c1-12-11-46-33-21(37)27(40(4)24(12)33)18-13(2)20(36)19(23-22(18)38-45-39-23)28-31(43-7)29-26(42(28)6)14(3)25(41(29)5)17-10-16(35)32(47-17)30-15(34)8-9-44-30/h8-11H,1-7H3\n", "E_homo": -5.100556619179445, "fold": 0, "KS_gap": 2.4203983640954174, "Unit": "Monomer", "dip": 6.060640037455766}

data:
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unique_id: 5b215c7a1e75e3d5a03cd2f1c608fe79
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03607560774781538, "SMILES": "c1(c2c(c(s1)c1cc(c[se]1)C)C(=O)c1c(oc(c1C2=O)F)OC)c1cc(c(s1)c1sc2c(c(c3c(c2c2cc(c(c(c2)SC)SC)OC)c(co3)F)c2cc(c(c(c2)F)F)C)c1)F\t\n", "E_opt": 1.8704807427711785, "Energy": -193558.86872329048, "CAN_SMILES": "COc1cc(cc(c1SC)SC)c1c2sc(cc2c(c2c1c(F)co2)c1cc(C)c(c(c1)F)F)c1sc(cc1F)c1sc(c2c1C(=O)c1c(C2=O)c(oc1F)OC)c1[se]cc(c1)C\t\n", "Name": "A12-CH3_F_OCH3_F-S_Se_O_S-D10-SCH3_SCH3_OCH3_H_F_F_CH3_F-S_O-p1", "E_lumo": -2.964163491020348, "InChI": "InChI=1S/C46H27F5O6S5Se/c1-16-7-28(63-15-16)44-33-32(37(52)34-35(38(33)53)46(55-4)57-45(34)51)43(62-44)27-13-22(48)41(61-27)26-12-20-29(18-8-17(2)36(50)21(47)9-18)39-31(23(49)14-56-39)30(40(20)60-26)19-10-24(54-3)42(59-6)25(11-19)58-5/h7-15H,1-6H3\n", "E_homo": -5.681410865255588, "fold": 0, "KS_gap": 2.7172473742352397, "Unit": "Monomer", "dip": 4.203461168744035}

data:
  {"Val10": [-2.964163491020348, -2.7873983274060588, -2.0122819965019576, -1.4709931057052446, -1.280622249078771, -1.0934895473891977, -0.8199879064582826, -0.6985434906315315, -0.5991675088705424, -0.571357472353639], "Occ10": [-7.222827037991895, -7.206200881131005, -7.072239227733047, -6.829785778255935, -6.732668341534968, -6.577073636247636, -6.29285070922312, -6.129065376742453, -5.930939275099036, -5.681410865255588], "dipole": [-3.6144446562212, -1.9071937734333997, 0.9836094422227999]}


unique_id: a776499844193e96521d81e47636b69c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08034020844629687, "SMILES": "c1(c2c(c(s1)c1cccs1)C(=O)c1c([se]c(c1C2=O)OC)SC)c1cc(c([se]1)c1sc2c(c(c3c(c2)c(cn3C)C)F)c1F)F\t\n", "E_opt": 2.016793644288555, "Energy": -223316.47529264237, "CAN_SMILES": "COc1[se]c(c2c1C(=O)c1c(sc(c1C2=O)c1cccs1)c1cc(c([se]1)c1sc2c(c1F)c(F)c1c(c2)c(C)cn1C)F)SC\t\n", "Name": "A12-H_OCH3_SCH3_F-S_S_Se_Se-D8-H_F_F_CH3-S_NCH3-p1", "E_lumo": -2.688022345645069, "InChI": "InChI=1S/C32H18F3NO3S4Se2/c1-11-10-36(2)24-12(11)8-15-17(22(24)34)23(35)29(42-15)30-13(33)9-16(44-30)28-19-18(27(43-28)14-6-5-7-41-14)26(38)21-20(25(19)37)31(39-3)45-32(21)40-4/h5-10H,1-4H3\n", "E_homo": -5.382194464531645, "fold": 4, "KS_gap": 2.694172118886576, "Unit": "Monomer", "dip": 4.6718430035693395}

data:
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unique_id: 55df211a8ce1fcc405bf2f5205218e57
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: 782f94689eaa5d4216486f127711bc73
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: a5f7294ebe95a30ca02847897297207d
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.736948417716882, -2.4191466403382966, -1.68599026668377, -1.1320752927717506, -0.9910658903934795, -0.4094497255086539, -0.316686110551586, -0.12174374107301904, 0.013986652416524763, 0.08291309321624699], "Occ10": [-7.332543346442143, -7.228269315196767, -7.081572733139405, -7.02415670862799, -6.625319423668839, -6.4285266799406156, -6.133664100980572, -5.618416506609178, -5.195986949966901, -4.861831129587671], "dipole": [6.550925843417999, -4.553991660661, -3.6824261947371997]}


unique_id: 7dfd9d94f70453124b5f9307206a2172
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05755876118533636, "SMILES": "c1(ccc(c2c1nc(c(n2)c1cc(c(c(c1)F)OC)F)c1cc(ccc1)F)c1c(c2c(s1)c(cn2C)OC)F)c1cc2c(cc(n2C)c2oc3c(cc4c(c3C)cco4)c2SC)n1C\t\n", "E_opt": 1.7513384102203418, "Energy": -99582.09057850987, "CAN_SMILES": "CSc1c2cc3occc3c(c2oc1c1cc2c(n1C)cc(n2C)c1ccc(c2c1nc(c1cccc(c1)F)c(n2)c1cc(F)c(c(c1)F)OC)c1sc2c(c1F)n(cc2OC)C)C\t\n", "Name": "A8-F_OCH3_F_H_H_F_OCH3_F_H_H_H_H-S_NCH3_NCH3_NCH3-D8-CH3_SCH3_H_H-O_O-p1", "E_lumo": -2.5573260585700335, "InChI": "InChI=1S/C49H35F4N5O4S2/c1-22-26-13-14-61-36(26)18-29-44(22)62-46(48(29)63-7)35-20-34-33(58(35)4)19-32(57(34)3)27-11-12-28(47-38(53)43-49(64-47)37(59-5)21-56(43)2)42-41(27)54-39(23-9-8-10-25(50)15-23)40(55-42)24-16-30(51)45(60-6)31(52)17-24/h8-21H,1-7H3\n", "E_homo": -4.803898088741793, "fold": 2, "KS_gap": 2.2465720301717593, "Unit": "Monomer", "dip": 3.175263831041308}

data:
  {"Val10": [-2.5573260585700335, -1.8013937548131114, -1.5165721772960594, -1.0061682096370033, -0.8322058187832234, -0.4790020281869366, -0.43832100608050756, -0.3800342172163129, -0.3102914348358597, -0.050395486917128134], "Occ10": [-7.061409096095349, -6.853813432115451, -6.5841485966139714, -6.440363632861215, -6.310456475980885, -6.107786072871398, -5.900761847998012, -5.771099593591902, -5.444100367737081, -4.803898088741793], "dipole": [-1.698871254575, -0.2967633334522, -2.6660960937326]}


unique_id: 2d9234e5949020ce1cf83679bab1fe74
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.230816637663651, -1.3787465070826395, -1.1311228942608975, -0.6603931274253686, -0.4022387082121966, -0.028408687009439403, 0.036082297868310964, 0.3228630951791174, 0.4269194353362977, 0.6025689321235882], "Occ10": [-7.438640540551152, -7.117655031007716, -6.702109955029603, -6.499874934096506, -6.386349031602847, -6.311925890826202, -6.051349658256861, -5.766147121335468, -5.485488885880144, -5.06918189109335], "dipole": [-6.8608666048326, 4.2648372980344, -0.17102646310199998]}


unique_id: 2f9fc052a4535a63ddfe846840d39b47
username: murme
calculator: gaussian
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data:
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unique_id: 63b8408bdd2b7d2a8e7e7da867667c0a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: 97cac01a0c481513c4bb8aab40281172
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: 603f5893b870644fd14c94a15d5d2f94
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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