# systems

unique_id: 8c491c358dc29cf92b1bdd659372e5bf
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.133010141301547, -1.6222067778426532, -0.9708206191913501, -0.6588420784219797, -0.14990752560823914, 0.31785620015063376, 0.47459378365098914, 0.7406395048112276, 0.9331056381615772, 1.0415974342407293], "Occ10": [-8.379746326203893, -8.307200771062929, -8.15555171674913, -7.982759415494399, -7.782102654950714, -7.582098967671616, -6.866058555826417, -6.365940492084571, -5.915401573679122, -5.2848593367224845], "dipole": [-1.6003089532345998, 1.7977413613559998, 1.3936840665295998]}


unique_id: 24a4813a7aa91ac64fd55b1c9952f3af
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03757261038646863, "SMILES": "c12c(c(cnc1c1ccc(o1)c1c(c3c(c4c(c(c3n1C)C)c(cn4C)OC)C)OC)c1ccco1)[N]O[N]2\t\n", "E_opt": 1.3388192403654102, "Energy": -48175.32791540503, "CAN_SMILES": "COc1cn(c2c1c(C)c1c(c2C)c(c(n1C)c1ccc(o1)c1ncc(c2c1[N]O[N]2)c1ccco1)OC)C\t\n", "Name": "A5-H_H_H_H-O_O_O-D8-CH3_CH3_OCH3_OCH3-NCH3_NCH3-p1", "E_lumo": -3.0111575546844307, "InChI": "InChI=1S/C29H25N5O5/c1-14-21-20(35-5)13-33(3)26(21)15(2)22-27(14)34(4)28(29(22)36-6)19-10-9-18(38-19)24-25-23(31-39-32-25)16(12-30-24)17-8-7-11-37-17/h7-13H,1-6H3\n", "E_homo": -4.689011616946915, "fold": 3, "KS_gap": 1.677854062262484, "Unit": "Monomer", "dip": 3.1522948631204155}

data:
  {"Val10": [-3.0111575546844307, -1.3542290482746846, -0.8289404524602993, -0.5326084586549401, 0.08299472737432009, 0.40591224532548614, 0.6638489734504633, 0.7564765314774093, 0.9474732499824431, 1.0857887251443017], "Occ10": [-8.050815091941342, -7.799028137057872, -7.660549393579866, -7.378965970999714, -7.25507253043077, -6.9807545479191235, -6.129065376742453, -5.961851409622717, -5.351908191886525, -4.689011616946915], "dipole": [-2.8335069231496, -0.7673058409244, 1.1486701732881999]}


unique_id: 6f84b07204bf43c886bf8b2cfef3df00
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.1863716692953314, -1.8325780031970365, -1.1664160619345019, -0.8310901519562244, -0.6152766493969677, -0.33796541442264116, -0.172792301254732, 0.16707791018961488, 0.3360061946288867, 0.43701485955133795], "Occ10": [-8.014596737142908, -7.549635784144546, -7.448491062291972, -7.231970063696083, -7.062551974308372, -6.983067515731195, -6.88439903000684, -6.712559127262961, -6.261203867276781, -5.459039418664458], "dipole": [-1.1176669722786, 0.4002548428104, 1.0908901865178]}


unique_id: 8c73d410174155b1e5e63c13b353fbf2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.1553506892275527, -1.7505628857195936, -1.0488084515371867, -0.7105709232543018, -0.33921713817976207, -0.20460241151721728, 0.211840640199699, 0.31946167192607144, 0.4909750380376582, 0.8468999672363817], "Occ10": [-8.38197765985789, -8.180422923575401, -7.917615357352063, -7.823409538935705, -7.80381734099816, -7.281249883786212, -6.754627930056632, -6.391083812771085, -5.74884067982397, -5.3418127676714855], "dipole": [-1.2650940862944, 1.9966489988558, 0.7123614259915999]}


unique_id: e7842106cadedd0f775475fee4bf9b14
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.0440289090018657, -1.5161367951196698, -0.9246428971079991, -0.612256185548263, -0.08185184916129666, 0.17061539037278262, 0.4654507579468017, 0.7279589989238725, 0.7715788507209332, 1.1207553561856136], "Occ10": [-8.305187128497126, -8.129483208937787, -7.871519269426786, -7.77502769458438, -7.73023775318827, -7.214718044956633, -6.5820805312761195, -6.215298259053673, -5.614634123951791, -5.064066150520768], "dipole": [-1.0146413649622, 0.4425042531715999, 1.0975213476571999]}


unique_id: c193a2ccba5ae64c8fdac4b408e0ff56
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.046757640891990394, "SMILES": "c12c(c(cnc1c1ccc(o1)c1cc3c(c4c(c(c3n1C)C)ccn4C)C)c1ccco1)[N]O[N]2\t\n", "E_opt": 1.326342819884303, "Energy": -41941.05718956711, "CAN_SMILES": "Cn1c(cc2c1c(C)c1ccn(c1c2C)C)c1ccc(o1)c1ncc(c2c1[N]O[N]2)c1ccco1\t\n", "Name": "A5-H_H_H_H-O_O_O-D8-CH3_CH3_H_H-NCH3_NCH3-p1", "E_lumo": -3.007075846780775, "InChI": "InChI=1S/C27H21N5O3/c1-14-16-9-10-31(3)26(16)15(2)17-12-19(32(4)27(14)17)21-7-8-22(34-21)24-25-23(29-35-30-25)18(13-28-24)20-6-5-11-33-20/h5-13H,1-4H3\n", "E_homo": -4.801585120929722, "fold": 1, "KS_gap": 1.7945092741489463, "Unit": "Monomer", "dip": 2.552949352018321}

data:
  {"Val10": [-3.007075846780775, -1.3760797912522513, -0.8122326614413379, -0.5116284800301529, 0.08250492242588148, 0.45326005700788524, 0.687686147607809, 0.7699461675594712, 0.835661664808318, 1.19487917171599], "Occ10": [-8.254818852966022, -8.068720183945375, -7.80400782070033, -7.671733273235881, -7.640440179307859, -7.120022421591836, -6.525725750819655, -6.0016888787623905, -5.388153758070982, -4.801585120929722], "dipole": [-2.1337500155719997, 0.6830985584681999, 1.223943472729]}


unique_id: 4698686b29cc4ea9d587f770db02719f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.1774463346793387, -1.7134465551823566, -1.0192568863147238, -0.7057272965419644, -0.2298545777478301, 0.25975989098860974, 0.38253766473055467, 0.9363437930984769, 1.0069845512177342, 1.261873604107982], "Occ10": [-8.563259913552224, -8.404889646890407, -8.268723871224473, -8.106054205570807, -7.8386207037233255, -7.761530847116293, -7.09294709249759, -6.450404634304206, -6.028682573698562, -5.3937048808199535], "dipole": [-1.0924637814663998, 2.1477392772068, 1.063770265047]}


unique_id: b63cfbbd55deeadc66a7661218fdc624
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.1953514266833722, -1.8476258996685115, -1.0748769593485306, -0.7443402533105415, -0.43576313579421705, -0.28465830920090573, 0.09934877037496481, 0.20462962290324166, 0.4715188970302356, 0.9170509204072005], "Occ10": [-8.42303964136866, -8.224178832302584, -8.015059330705322, -7.946622694854039, -7.837749939370546, -7.394694152121798, -7.05406202186877, -6.4384044130674605, -5.861659086280996, -5.4269844059277546], "dipole": [-0.7256618744604, 2.105197311881, 0.6805062317228]}


unique_id: 51799a9bbb7c51aadb9eaaaa745d7e33
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.123241253718799, -1.6573366772001115, -0.9710110988935208, -0.6429506289837492, -0.10231481145162083, 0.2970667012280172, 0.47037601881721214, 0.8508456182099149, 0.99941978590296, 1.0923738805621985], "Occ10": [-8.28227514146461, -8.118952402546357, -7.8796554738480715, -7.765204384229583, -7.644848423843807, -7.406803218902643, -6.6559322329462525, -6.396145130571618, -5.836270863120262, -5.253566242794461], "dipole": [-2.6994460888239997, 1.3287566900072, 1.0355983149068]}


unique_id: 28bee487ce8ab153cd79e9168c9cc206
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.1358945482201297, -1.772821799487526, -1.0187942927523097, -0.6712504704490911, -0.33810147135276303, -0.13583923903364128, 0.20125541103622013, 0.3007946611133555, 0.4063748388879004, 0.9571605034071178], "Occ10": [-8.159361310792542, -7.891737329242891, -7.772116076279771, -7.718319166109597, -7.600085693833722, -7.266011507612566, -6.519657611736221, -6.409859669127899, -5.675778108348544, -5.27280469271369], "dipole": [-2.4439726566179996, 1.2471015747096, 0.812832578578]}


unique_id: 15c2906c76bfe3cda8f28b9041def8c3
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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