# systems

unique_id: 380961ddccbff0e7584047da0adcd27d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05400114548258805, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1c(c3c(c4c(c(c3o1)F)c(co4)OC)F)OC)OC)OC)c1c(c(co1)OC)OC)non2\t\n", "E_opt": 1.4279310873243958, "Energy": -62847.62788140969, "CAN_SMILES": "COc1c(oc(c1OC)c1oc2c(c1OC)c(F)c1c(c2F)c(OC)co1)c1ncc(c2c1non2)c1occ(c1OC)OC\t\n", "Name": "A5-OCH3_OCH3_OCH3_OCH3-O_O_O-D8-F_F_OCH3_OCH3-O_O-p1", "E_lumo": -2.833494415331337, "InChI": "InChI=1S/C29H21F2N3O11/c1-35-11-8-42-22-13(11)15(30)23-14(16(22)31)24(38-4)28(43-23)29-27(40-6)26(39-5)25(44-29)19-18-17(33-45-34-18)10(7-32-19)20-21(37-3)12(36-2)9-41-20/h7-9H,1-6H3\n", "E_homo": -5.188177282177907, "fold": 2, "KS_gap": 2.3546828668465705, "Unit": "Monomer", "dip": 2.522204982628763}

data:
  {"Val10": [-2.833494415331337, -1.6831330711512114, -0.7879601051076023, -0.3404144391648342, -0.05145673097207846, 0.006557944031872506, 0.6144330964302124, 0.6801485936790592, 0.8089400837323895, 0.827797574247276], "Occ10": [-7.83304236958833, -7.770129645099993, -7.492927255669764, -7.232568714188617, -6.950141738641711, -6.761566833492846, -6.621373772695305, -6.4108664904108, -5.874121901080157, -5.188177282177907], "dipole": [-0.29905319242359996, 2.4824783292958, -0.3307363104882]}


unique_id: b16944388682c6ea6c5bb0535363c6d4
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.0303960046036584, -1.6854460389632828, -1.017950739785554, -0.5808270346901188, -0.27935208892615415, -0.07317141701952351, 0.17755429380899626, 0.2509706133027391, 0.6559032487313481, 0.6799853253629131], "Occ10": [-7.82033465231495, -7.615868297727856, -7.236459942390102, -6.918141148677055, -6.810873864968999, -6.75424697065229, -6.442350064040993, -6.181801042857677, -5.860325728365803, -5.467774273578281], "dipole": [2.5896149565926, 2.3102010729872, 1.5448561891017998]}


unique_id: 854e262994ef5bb4ca124e0bb431f93b
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03693839690343646, "SMILES": "c12c(c(cnc1c1c(c(c(s1)c1c(c3c(c4c(c(c3n1C)F)c(cn4C)OC)F)OC)OC)OC)c1c(c(cs1)OC)OC)nsn2\t\n", "E_opt": 1.539897777402075, "Energy": -90274.11729456422, "CAN_SMILES": "COc1c(sc(c1OC)c1n(C)c2c(c1OC)c(F)c1c(c2F)c(OC)cn1C)c1ncc(c2c1nsn2)c1scc(c1OC)OC\t\n", "Name": "A5-OCH3_OCH3_OCH3_OCH3-S_S_S-D8-F_F_OCH3_OCH3-NCH3_NCH3-p1", "E_lumo": -2.942095056954586, "InChI": "InChI=1S/C31H27F2N5O6S3/c1-37-10-13(39-3)15-17(32)23-16(18(33)22(15)37)26(42-6)24(38(23)2)31-28(44-8)27(43-7)30(46-31)21-20-19(35-47-36-20)12(9-34-21)29-25(41-5)14(40-4)11-45-29/h9-11H,1-8H3\n", "E_homo": -4.72144758908796, "fold": 0, "KS_gap": 1.779352532133374, "Unit": "Monomer", "dip": 1.9739429827332426}

data:
  {"Val10": [-2.942095056954586, -1.4458225736327048, -0.8640703518177574, -0.4472735520825244, -0.15404365628394298, -0.10264134808391324, 0.48501574449832174, 0.5690989273136164, 0.615222226624919, 0.7510886770445847], "Occ10": [-7.412599244125832, -7.345849714208059, -7.1320226428285824, -6.828642900042911, -6.483684159412007, -6.1639231622396675, -6.102098893192306, -5.9926002758302515, -5.432399471746604, -4.72144758908796], "dipole": [0.5764169037054, 1.2659504005217999, 1.4005584727612]}


unique_id: b91a64f6b7e8b26391952de810e10699
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.750744590431236, -1.2993436826635358, -0.7705176066659829, -0.2999783195326245, 0.07205575019252447, 0.3800886399883616, 0.46147789558724406, 0.5221320750355587, 0.5884734341629659, 0.827661517317154], "Occ10": [-7.364435090862702, -7.192676822276896, -6.987611817197265, -6.690463481811174, -6.548719372010246, -6.173175033487953, -6.115078724325929, -5.866285021905139, -5.304642014362199, -4.909423843744289], "dipole": [0.006742743788799999, 0.953534741027, -0.3957989078978]}


unique_id: 5f1bb31802111d891af8a9eef4b898bc
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.6325655409274087, -1.1787428198035403, -0.5870584420896989, -0.1544246156882841, 0.2499910034058619, 0.6019158588590034, 0.7849396412588975, 0.8937579739703421, 0.9172686114953955, 0.9542488851025105], "Occ10": [-7.697720146889153, -7.606698060637643, -7.11270255875128, -6.931120979810678, -6.615523324700066, -6.476064971325185, -6.185284100268796, -5.727751855655086, -5.1766668658896, -4.800659933804893], "dipole": [-0.9989084655713999, 1.4006919144262, -1.0098161143558]}


unique_id: c683e2025241e2813de39c51a4c11e25
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.891699570037458, -1.9032187613162939, -0.9700859117686923, -0.6145419419743098, -0.5543231447023851, -0.28759713889153743, -0.12122672473855606, 0.06557944031872505, 0.2605762325693407, 0.4610153020248298], "Occ10": [-7.728387378938614, -7.39526559122831, -7.267861881862223, -6.900072788356875, -6.675606065041869, -6.57410759517098, -6.460364001589125, -6.126752408930382, -5.65768253664234, -5.340044027579901], "dipole": [1.4007536788539998, 2.1736752533907997, -0.7412834453763999]}


unique_id: 184fcbf9c989899ff9a3f2280288d885
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.81594307134562, -1.5640832572946048, -0.7529390512942417, -0.32302636349526354, -0.024082076631565013, 0.29105298491663206, 0.6726926739083826, 0.7816470635499491, 0.824913167328693, 0.976888758274784], "Occ10": [-7.9391939864693875, -7.882458246608581, -7.5661530954613365, -7.229221713707621, -6.90265787002919, -6.731334983619774, -6.585155417896873, -6.372552858888492, -5.8539854754221246, -5.107577156773732], "dipole": [0.3590450065632, 2.720745920304, -1.5003095487058]}


unique_id: 591ce4176f0f7f53d389ef680f898d2f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.9803270543188223, -1.630642307510207, -0.8863020541996656, -0.5041725602594763, -0.3453941228072934, -0.09611061543806511, 0.29037270026602285, 0.47453936087894033, 0.5766636926283906, 0.7059994104022081], "Occ10": [-8.042406773659811, -7.858158478888821, -7.5810377236166655, -7.178608535702298, -6.988645849866191, -6.718028615853858, -6.6261629766355945, -6.162916340956766, -5.664322114832285, -5.196558389073412], "dipole": [3.4638373096102, 2.5606288852085997, -1.547387005594]}


unique_id: c342ee2ed912f4365e41d805aab97f19
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.0069942126227023, -1.8339929952703033, -0.9602081786418469, -0.558241584289894, -0.23306552129870542, 0.0008979757388041191, 0.5182680582200986, 0.6812914718920827, 0.8451856499168466, 0.891227315070076], "Occ10": [-8.13386424208771, -8.084230673979265, -7.716387157701868, -7.6256371853106035, -7.146852848211862, -7.029218026428523, -6.762355963687552, -6.674109438810529, -6.084765240294784, -5.354030679996425], "dipole": [4.2273513738518, 2.6672947811462, -1.4805116349371998]}


unique_id: e19625970900b59d3a1d27505ab5e075
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.8261201297187335, -1.2270158186107678, -0.6802302278371324, -0.34188385401015003, 0.2190788688821807, 0.7328026256362098, 0.7726673061619079, 0.8264642163320819, 0.9699498548385704, 1.0249440659938165], "Occ10": [-7.832389296323746, -7.743707389270333, -7.473716017136561, -7.011938796303049, -6.893705324027173, -6.632013424630833, -6.3640356950628645, -5.786610083625792, -5.279988498624122, -4.79995243776826], "dipole": [2.2962359579393996, 1.5050615970273997, -0.5464731024285999]}


unique_id: 5285632051b39894b0944a847fbfc20a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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