# systems

unique_id: fb199ae69ea8368f5c368aefb964a0bb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.2908597617800979, "E_LUMO": -2.357833414297261, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0793113498488083, "E_gap": 3.7214779355515475, "KS_HOMO": -4.940798454433853, "E_HOMO": -6.079311349848808, "LQual1": 0.267664341148, "E_opt_LUMO": -4.78845158806871, "LQual2": 0.128651570423, "UsedE1": 1.29032258065, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.08053691275, "KS_gap": 1.34482486097794, "DBScreen": 1, "KS_LUMO": -3.595973593455913}


unique_id: 828a7c9838f5b91e38679867a8762f67
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.0184083700647761, "E_LUMO": -2.7152587781400825, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.706515867093799, "E_gap": 2.9912570889537164, "KS_HOMO": -4.590675207658139, "E_HOMO": -5.706515867093799, "LQual1": 0.380511088754, "E_opt_LUMO": -4.688107497029023, "LQual2": 0.223089968971, "UsedE1": 1.01806239737, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.70563961486, "KS_gap": 0.7574431714621723, "DBScreen": 1, "KS_LUMO": -3.8332320361959664}


unique_id: 2f629c3f9b0e37bd51222514358c20c4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.226212150359629, "E_LUMO": -2.446685620115204, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6855207639260925, "E_gap": 3.2388351438108884, "KS_HOMO": -4.572545672438568, "E_HOMO": -5.6855207639260925, "LQual1": 0.38603153006, "E_opt_LUMO": -4.4593086135664635, "LQual2": 0.229128392035, "UsedE1": 1.22650840752, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6847826087, "KS_gap": 0.8294345440665283, "DBScreen": 1, "KS_LUMO": -3.7431111283720395}


unique_id: 418b2578664f42f23da7f2a0a8a5c831
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0423044426077013, "E_LUMO": -2.7544382389794464, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8852302439696587, "E_gap": 3.1307920049902123, "KS_HOMO": -4.634983783619658, "E_HOMO": -5.885230243969659, "LQual1": 0.326915639854, "E_opt_LUMO": -4.842925801361957, "LQual2": 0.173476202439, "UsedE1": 1.04201680672, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.88449848024, "KS_gap": 0.754141425079248, "DBScreen": 1, "KS_LUMO": -3.88084235854041}


unique_id: cb79a91a991bc0691c8e3dc0c5e9b364
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.23206112542357, "E_LUMO": -2.557631079741327, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.106415206742554, "E_gap": 3.548784127001227, "KS_HOMO": -4.767829718863191, "E_HOMO": -6.106415206742554, "LQual1": 0.260794817188, "E_opt_LUMO": -4.874354081318984, "LQual2": 0.123877538164, "UsedE1": 1.23260437376, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.10526315789, "KS_gap": 0.9447097599195726, "DBScreen": 1, "KS_LUMO": -3.8231199589436184}


unique_id: 5063c0d4769cf2420ca2695cf1ce5c39
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 0.935841422416388, "E_LUMO": -2.7322747705343318, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3639355922264258, "E_gap": 2.631660821692094, "KS_HOMO": -4.389783919549624, "E_HOMO": -5.363935592226426, "LQual1": 0.466592677964, "E_opt_LUMO": -4.428094169810038, "LQual2": 0.342042535701, "UsedE1": 0.935849056604, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.36413641364, "KS_gap": 0.5157070976717417, "DBScreen": 1, "KS_LUMO": -3.8740768218778827}


unique_id: 1fe43432f6badb5b9d233e840490bbfb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.194667115255811, "E_LUMO": -2.3233712796126156, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.688727028892572, "E_gap": 3.3653557492799564, "KS_HOMO": -4.363403637961484, "E_HOMO": -5.688727028892572, "LQual1": 0.384641485046, "E_opt_LUMO": -4.494059913636761, "LQual2": 0.227682943568, "UsedE1": 1.19460500963, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.689373297, "KS_gap": 0.7922291799294485, "DBScreen": 1, "KS_LUMO": -3.571174458032035}


unique_id: bbfdeac2baec04d83e412b2540c861a1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1905629919751846, "E_LUMO": -2.793629534829506, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.229734154493258, "E_gap": 3.4361046196637517, "KS_HOMO": -5.1984976259558735, "E_HOMO": -6.229734154493258, "LQual1": 0.225334887813, "E_opt_LUMO": -5.039171162518073, "LQual2": 0.101037256148, "UsedE1": 1.19001919386, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.23021582734, "KS_gap": 1.2408551777120809, "DBScreen": 1, "KS_LUMO": -3.9576424482437926}


unique_id: afcb1152400827fe20cd2169dfa87f18
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2093522300988298, "E_LUMO": -2.44635998824549, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6641845787394232, "E_gap": 3.217824590493933, "KS_HOMO": -4.5414064318845, "E_HOMO": -5.664184578739423, "LQual1": 0.392291625066, "E_opt_LUMO": -4.454832348640593, "LQual2": 0.235691339253, "UsedE1": 1.20975609756, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6644295302, "KS_gap": 0.7926102035222975, "DBScreen": 1, "KS_LUMO": -3.7487962283622025}


unique_id: f42e17c1d44886e17def2d04fe3f74b9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.320789307187738, "E_LUMO": -2.6143029578387313, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.4643253673555137, "E_gap": 3.8500224095167823, "KS_HOMO": -5.194310772828018, "E_HOMO": -6.464325367355514, "LQual1": 0.163670294382, "E_opt_LUMO": -5.143536060167776, "LQual2": 0.0663920629628, "UsedE1": 1.32055378062, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.46520874751, "KS_gap": 1.3319808418004038, "DBScreen": 1, "KS_LUMO": -3.8623299310276145}


unique_id: b9873a174e9ae9a849ffec5211f88de6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.2202230962510612, "E_LUMO": -2.651578418739632, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.3269989389267494, "E_gap": 3.6754205201871173, "KS_HOMO": -5.189481370380303, "E_HOMO": -6.326998938926749, "LQual1": 0.198967094416, "E_opt_LUMO": -5.106775842675688, "LQual2": 0.0855237591322, "UsedE1": 1.22047244094, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.32645403377, "KS_gap": 1.2492636237516814, "DBScreen": 1, "KS_LUMO": -3.9402177466286217}


unique_id: 5bfea1909e87c4d3b6b6bd788bb3a2e3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.2977986171238172, "E_LUMO": -2.4938795108668046, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.3241818121675806, "E_gap": 3.830302301300776, "KS_HOMO": -5.068326998195637, "E_HOMO": -6.324181812167581, "LQual1": 0.200072559221, "E_opt_LUMO": -5.026383195043763, "LQual2": 0.0861602795354, "UsedE1": 1.29842931937, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.32209737828, "KS_gap": 1.3179196553224553, "DBScreen": 1, "KS_LUMO": -3.750407342873182}


unique_id: 4f60e21652f67723ad46ab6ba37978fb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1243104347354347, "E_LUMO": -2.37433945509315, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.605296746286058, "E_gap": 3.230957291192908, "KS_HOMO": -4.343880914147621, "E_HOMO": -5.605296746286058, "LQual1": 0.405582623166, "E_opt_LUMO": -4.480986311550623, "LQual2": 0.252507891197, "UsedE1": 1.12420670898, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.60621761658, "KS_gap": 0.7517789291660133, "DBScreen": 1, "KS_LUMO": -3.592101984981608}


unique_id: c381207257650623d8acab1070a59f31
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.1455281386245133, "E_LUMO": -2.5079841324705967, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6451842922556352, "E_gap": 3.1372001597850385, "KS_HOMO": -4.541527491528057, "E_HOMO": -5.645184292255635, "LQual1": 0.398681081331, "E_opt_LUMO": -4.499656153631122, "LQual2": 0.24242381881, "UsedE1": 1.146025878, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64456233422, "KS_gap": 0.7479955650063355, "DBScreen": 1, "KS_LUMO": -3.7935319265217213}


unique_id: 7830a2150b42af37c39adab46209e7b3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1502132858582854, "E_LUMO": -2.687076534811581, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0361291261179986, "E_gap": 3.3490525913064175, "KS_HOMO": -5.044369322860006, "E_HOMO": -6.036129126117999, "LQual1": 0.280898329185, "E_opt_LUMO": -4.885915840259713, "LQual2": 0.137957324576, "UsedE1": 1.15027829314, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.03612479475, "KS_gap": 1.209540606987649, "DBScreen": 1, "KS_LUMO": -3.834828715872357}


unique_id: 4b5facbf3e1f9950eb9f88ec7df7b2de
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.0445145725708471, "E_LUMO": -2.5388541495093477, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5148197184030323, "E_gap": 2.9759655688936846, "KS_HOMO": -4.553541156104482, "E_HOMO": -5.514819718403032, "LQual1": 0.431730344773, "E_opt_LUMO": -4.470305145832185, "LQual2": 0.28515092933, "UsedE1": 1.04465037911, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51404151404, "KS_gap": 0.7781102940120785, "DBScreen": 1, "KS_LUMO": -3.7754308620924037}


unique_id: fbd5ce05b6de6d614751e0940bd729e7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2465779536212267, "E_LUMO": -2.435543571510948, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7163171156998942, "E_gap": 3.2807735441889463, "KS_HOMO": -4.588211969860353, "E_HOMO": -5.716317115699894, "LQual1": 0.377645587706, "E_opt_LUMO": -4.4697391620786675, "LQual2": 0.219887188971, "UsedE1": 1.24623115578, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71745152355, "KS_gap": 0.8575057108084363, "DBScreen": 1, "KS_LUMO": -3.730706259051917}


unique_id: ec7036ea067cf71f125f83541b663e8f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 0.8700957275023029, "E_LUMO": -2.8315039069805152, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3517225649208058, "E_gap": 2.5202186579402905, "KS_HOMO": -4.222279526888033, "E_HOMO": -5.351722564920806, "LQual1": 0.467707779595, "E_opt_LUMO": -4.481626837418503, "LQual2": 0.345877446685, "UsedE1": 0.870175438596, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.35223555071, "KS_gap": 0.16937758233425804, "DBScreen": 1, "KS_LUMO": -4.052901944553775}


unique_id: 13df913f3807781165885e7786934994
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.2209362056930786, "E_LUMO": -2.4002763100919537, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0419718903996227, "E_gap": 3.641695580307669, "KS_HOMO": -4.899802135520143, "E_HOMO": -6.041971890399623, "LQual1": 0.278849780847, "E_opt_LUMO": -4.821035684706544, "LQual2": 0.136501465302, "UsedE1": 1.22047244094, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.04283360791, "KS_gap": 1.2695293971722048, "DBScreen": 1, "KS_LUMO": -3.630272738347938}


unique_id: e2b9940f6e1703bde36d91e2797e585a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.2629714665816891, "E_LUMO": -2.2862341420874372, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8676398292936938, "E_gap": 3.5814056872062565, "KS_HOMO": -4.6219446015788135, "E_HOMO": -5.867639829293694, "LQual1": 0.332264281211, "E_opt_LUMO": -4.604668362712005, "LQual2": 0.177922163487, "UsedE1": 1.26272912424, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.86746987952, "KS_gap": 1.0983558177835762, "DBScreen": 1, "KS_LUMO": -3.5235887837952373}


unique_id: 516e8767026ca21afb74e804029a5c8f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.2032275197827857, "E_LUMO": -2.4176823003479058, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8570603435703106, "E_gap": 3.439378043222405, "KS_HOMO": -4.6463919232609285, "E_HOMO": -5.857060343570311, "LQual1": 0.335915495994, "E_opt_LUMO": -4.653832823787525, "LQual2": 0.180960928487, "UsedE1": 1.20271580989, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85628742515, "KS_gap": 0.9782921186219324, "DBScreen": 1, "KS_LUMO": -3.668099804638996}


unique_id: c76fb8dc65b1447f306d975cab3a7dc2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1122419980877112, "E_LUMO": -2.474442322705613, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8218596896156214, "E_gap": 3.3474173669100082, "KS_HOMO": -4.557855848136454, "E_HOMO": -5.821859689615621, "LQual1": 0.347625940637, "E_opt_LUMO": -4.70961769152791, "LQual2": 0.19091392385, "UsedE1": 1.11210762332, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.82085168869, "KS_gap": 0.868053092461325, "DBScreen": 1, "KS_LUMO": -3.6898027556751294}


unique_id: c9a540ab2091b09a16ebb4800f67d099
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.120552794529317, "E_LUMO": -2.462272028744678, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.74880470184155, "E_gap": 3.286532673096872, "KS_HOMO": -4.5457002723427635, "E_HOMO": -5.74880470184155, "LQual1": 0.368963885831, "E_opt_LUMO": -4.628251907312233, "LQual2": 0.210964028269, "UsedE1": 1.12014453478, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74894217207, "KS_gap": 0.8880861724599534, "DBScreen": 1, "KS_LUMO": -3.65761409988281}


unique_id: a6380198bc0f69bf31833f4ab7219d03
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.0133678798958954, "E_LUMO": -2.5341524292741724, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.666239559751375, "E_gap": 3.1320871304772027, "KS_HOMO": -4.507724902402559, "E_HOMO": -5.666239559751375, "LQual1": 0.391568058903, "E_opt_LUMO": -4.65287167985548, "LQual2": 0.234940835342, "UsedE1": 1.01307189542, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.66666666667, "KS_gap": 0.7668917162227666, "DBScreen": 1, "KS_LUMO": -3.7408331861797928}


unique_id: 1b4b98807948535808550f5209ec6485
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.1530291080017605, "E_LUMO": -2.4136764148570364, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8048616301971379, "E_gap": 3.3911852153401014, "KS_HOMO": -4.552057166227497, "E_HOMO": -5.804861630197138, "LQual1": 0.352607114067, "E_opt_LUMO": -4.651832522195377, "LQual2": 0.195355715616, "UsedE1": 1.15348837209, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.80494905386, "KS_gap": 0.9124892981675403, "DBScreen": 1, "KS_LUMO": -3.639567868059957}


unique_id: c84dc6696117866cdf3c7234807dcc4c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1905425304136088, "E_LUMO": -2.407579238947392, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7309556975404803, "E_gap": 3.3233764585930885, "KS_HOMO": -4.561491386107574, "E_HOMO": -5.73095569754048, "LQual1": 0.374396006709, "E_opt_LUMO": -4.5404131671268715, "LQual2": 0.216183500648, "UsedE1": 1.19001919386, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73184357542, "KS_gap": 0.9414631308712065, "DBScreen": 1, "KS_LUMO": -3.620028255236367}


unique_id: d877ca989528207b7081ccf7bffb4c9f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.153445803584873, "E_LUMO": -2.6137014298526537, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8752267149543513, "E_gap": 3.2615252851016976, "KS_HOMO": -4.683996568305242, "E_HOMO": -5.875226714954351, "LQual1": 0.329601539597, "E_opt_LUMO": -4.721780911369478, "LQual2": 0.175698885221, "UsedE1": 1.15348837209, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87594553707, "KS_gap": 0.9064911822677328, "DBScreen": 1, "KS_LUMO": -3.7775053860375087}


unique_id: a0616df8f75c21499ea9c97014d52212
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3040984619026403, "E_LUMO": -2.781965185360832, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.642832872269196, "E_gap": 3.860867686908364, "KS_HOMO": -5.411961110590199, "E_HOMO": -6.642832872269196, "LQual1": 0.120764558047, "E_opt_LUMO": -5.3387344103665555, "LQual2": 0.045676272358, "UsedE1": 1.30389064143, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.64392324094, "KS_gap": 1.369227937057584, "DBScreen": 1, "KS_LUMO": -4.042733173532615}


unique_id: 312f8d9200d8df95d01e1dc7af17ecd9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 0.9597930639613423, "E_LUMO": -2.6476506053221556, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5307995894654596, "E_gap": 2.883148984143304, "KS_HOMO": -4.509360738315376, "E_HOMO": -5.53079958946546, "LQual1": 0.428108495412, "E_opt_LUMO": -4.571006525504117, "LQual2": 0.279651517164, "UsedE1": 0.959752321981, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.53086419753, "KS_gap": 0.7673962125169802, "DBScreen": 1, "KS_LUMO": -3.741964525798396}


unique_id: fa5ca3caadef97caeb77f5cd2941d18b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.1115444883126884, "E_LUMO": -2.442351578228454, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6563620894190763, "E_gap": 3.2140105111906223, "KS_HOMO": -4.5264301190094764, "E_HOMO": -5.656362089419076, "LQual1": 0.395160790753, "E_opt_LUMO": -4.544817601106388, "LQual2": 0.238689864737, "UsedE1": 1.11111111111, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65554072096, "KS_gap": 0.9110904267734226, "DBScreen": 1, "KS_LUMO": -3.615339692236054}


unique_id: 9db4dc7c8b54f1b41b4ec5157b43da7a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 0.9305376804118168, "E_LUMO": -2.705459226383482, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3201064063302965, "E_gap": 2.6146471799468145, "KS_HOMO": -4.1912718264070605, "E_HOMO": -5.3201064063302965, "LQual1": 0.467828568252, "E_opt_LUMO": -4.38956872591848, "LQual2": 0.35426695612, "UsedE1": 0.93023255814, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.32055378062, "KS_gap": 0.27105001623377367, "DBScreen": 1, "KS_LUMO": -3.920221810173287}


unique_id: 786a870c0601d428d7f449532ad10112
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2619147564472541, "E_LUMO": -2.4030028853436534, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9834556192109858, "E_gap": 3.5804527338673324, "KS_HOMO": -4.613425065032157, "E_HOMO": -5.983455619210986, "LQual1": 0.296602679558, "E_opt_LUMO": -4.721540862763732, "LQual2": 0.149497318326, "UsedE1": 1.26144455748, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.984, "KS_gap": 0.8958573521697142, "DBScreen": 1, "KS_LUMO": -3.7175677128624427}


unique_id: d9056a63e4ae80ce306cc7c925a61f7c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.1436546214622467, "E_LUMO": -2.4926708049920308, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4989424110444816, "E_gap": 3.006271606052451, "KS_HOMO": -4.5888698611890115, "E_HOMO": -5.498942411044482, "LQual1": 0.434786149467, "E_opt_LUMO": -4.355287789582235, "LQual2": 0.289974310975, "UsedE1": 1.14391143911, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.49939540508, "KS_gap": 0.8403764192868262, "DBScreen": 1, "KS_LUMO": -3.7484934419021854}


unique_id: 5218ff11052746b0b40b990d920beb76
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.3169541019285589, "E_LUMO": -2.3278065221752513, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.1593880780039854, "E_gap": 3.831581555828734, "KS_HOMO": -4.921241645549839, "E_HOMO": -6.159388078003985, "LQual1": 0.244852474258, "E_opt_LUMO": -4.8424339760754265, "LQual2": 0.113343000181, "UsedE1": 1.31634819533, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.16027874564, "KS_gap": 1.3578846373360225, "DBScreen": 1, "KS_LUMO": -3.563357008213816}


unique_id: 964254e0bed1da8ad33847c0b5e57427
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.0546607778073849, "E_LUMO": -2.3873429018053685, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2176684999035388, "E_gap": 2.8303255980981703, "KS_HOMO": -4.092836379125328, "E_HOMO": -5.217668499903539, "LQual1": 0.476378773029, "E_opt_LUMO": -4.163007722096154, "LQual2": 0.3910916056, "UsedE1": 1.05442176871, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.21807465619, "KS_gap": 0.4380203487345695, "DBScreen": 1, "KS_LUMO": -3.654816030390758}


unique_id: b6e0667b9217f1d1abc0acf4e5388442
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 0.8803924603489577, "E_LUMO": -2.733717465806876, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2944325560034713, "E_gap": 2.560715090196595, "KS_HOMO": -4.171973720834726, "E_HOMO": -5.294432556003471, "LQual1": 0.465037168522, "E_opt_LUMO": -4.414040095654514, "LQual2": 0.359278715681, "UsedE1": 0.880681818182, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.29436325678, "KS_gap": 0.24246377433142774, "DBScreen": 1, "KS_LUMO": -3.929509946503298}


unique_id: 743a6fc970dbf0c9e93bb3f63ea59f0d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1344760743285178, "E_LUMO": -2.3684988425328584, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5477615631318713, "E_gap": 3.179262720599013, "KS_HOMO": -4.3166237747648335, "E_HOMO": -5.547761563131871, "LQual1": 0.423190175198, "E_opt_LUMO": -4.4132854888033535, "LQual2": 0.273367201882, "UsedE1": 1.13449222324, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.54806491885, "KS_gap": 0.7596391286892241, "DBScreen": 1, "KS_LUMO": -3.5569846460756094}


unique_id: 606af0d887bec2944997510a6e60feb0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.079964594316266, "E_LUMO": -2.603581684963615, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7421346470871413, "E_gap": 3.1385529621235264, "KS_HOMO": -4.65636746465062, "E_HOMO": -5.742134647087141, "LQual1": 0.371342255483, "E_opt_LUMO": -4.662170052770875, "LQual2": 0.213222327342, "UsedE1": 1.08013937282, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74157303371, "KS_gap": 0.898730017499993, "DBScreen": 1, "KS_LUMO": -3.7576374471506266}


unique_id: 6c723a5284b4a49b868616fa7e30812e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.0669582133612039, "E_LUMO": -2.4417602911805716, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3264317569867217, "E_gap": 2.88467146580615, "KS_HOMO": -4.33555237507149, "E_HOMO": -5.326431756986722, "LQual1": 0.468977720004, "E_opt_LUMO": -4.259473543625518, "LQual2": 0.353624329197, "UsedE1": 1.06712564544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.32620320856, "KS_gap": 0.674821623699168, "DBScreen": 1, "KS_LUMO": -3.660730751372322}


unique_id: a65aebd366cd85fe577add5455be84e1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3378242644438387, "E_LUMO": -2.2626112352438668, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9752501872312678, "E_gap": 3.712638951987401, "KS_HOMO": -4.660457759958687, "E_HOMO": -5.975250187231268, "LQual1": 0.299401429497, "E_opt_LUMO": -4.637425922787429, "LQual2": 0.151632336874, "UsedE1": 1.33764832794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.97452229299, "KS_gap": 1.0652249644886043, "DBScreen": 1, "KS_LUMO": -3.595232795470083}


unique_id: 8ed227596ecdb5f4cfef589245fb2ee4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3796710831431938, "E_LUMO": -2.3422888085108298, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.2714324157697092, "E_gap": 3.9291436072588795, "KS_HOMO": -5.094140994292654, "E_HOMO": -6.271432415769709, "LQual1": 0.213890381179, "E_opt_LUMO": -4.8917613326265155, "LQual2": 0.0941807646161, "UsedE1": 1.37931034483, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.27106227106, "KS_gap": 1.4089631164202925, "DBScreen": 1, "KS_LUMO": -3.6851778778723614}


unique_id: 62e13d709e7d5f777f1b3e5372a001bd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2082886734756357, "E_LUMO": -2.4361112741221405, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.909255654716162, "E_gap": 3.4731443805940216, "KS_HOMO": -4.613823514530337, "E_HOMO": -5.909255654716162, "LQual1": 0.3191857109, "E_opt_LUMO": -4.700966981240526, "LQual2": 0.16705768256, "UsedE1": 1.20857699805, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91063174114, "KS_gap": 0.8899880336521964, "DBScreen": 1, "KS_LUMO": -3.72383548087814}


unique_id: 8fd2a92517e8aa17ea65f4f627f68bcf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.4173448932617703, "E_LUMO": -2.3408019808505287, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.626031458344073, "E_gap": 4.285229477493544, "KS_HOMO": -5.237275803873547, "E_HOMO": -6.626031458344073, "LQual1": 0.124613566364, "E_opt_LUMO": -5.208686565082303, "LQual2": 0.0474335510677, "UsedE1": 1.41714285714, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.62711864407, "KS_gap": 1.5041228138290075, "DBScreen": 1, "KS_LUMO": -3.7331529900445393}


unique_id: d553738fbf9b38a120c963f385a2ee3f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 0.9348316997327402, "E_LUMO": -2.6739572071802513, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2802119165042996, "E_gap": 2.6062547093240482, "KS_HOMO": -4.183783665846311, "E_HOMO": -5.2802119165042996, "LQual1": 0.465125573936, "E_opt_LUMO": -4.345380216771559, "LQual2": 0.363473129955, "UsedE1": 0.935143288084, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.27966976264, "KS_gap": 0.30557167614977976, "DBScreen": 1, "KS_LUMO": -3.878211989696531}


unique_id: c1c388b9c183e86b5e304343bd4f11ee
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.1695782415724807, "E_LUMO": -2.440254281720172, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9911889523975788, "E_gap": 3.5509346706774068, "KS_HOMO": -4.614682106155992, "E_HOMO": -5.991188952397579, "LQual1": 0.294728987599, "E_opt_LUMO": -4.821610710825098, "LQual2": 0.148077547802, "UsedE1": 1.16981132075, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.99036918138, "KS_gap": 0.8782618423732549, "DBScreen": 1, "KS_LUMO": -3.736420263782737}


unique_id: 5e1fa196886484b4be5d336708c06e02
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1475737549491214, "E_LUMO": -2.390550867768866, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.671684881884289, "E_gap": 3.2811340141154233, "KS_HOMO": -4.485987282166721, "E_HOMO": -5.671684881884289, "LQual1": 0.390146841542, "E_opt_LUMO": -4.524111126935168, "LQual2": 0.233458835826, "UsedE1": 1.14708603145, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67115902965, "KS_gap": 0.8874213768151455, "DBScreen": 1, "KS_LUMO": -3.5985659053515753}


unique_id: d4ac15f2b920bf5192aa1cc7103d8579
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.0832896198936623, "E_LUMO": -2.753569790287088, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9353211859098565, "E_gap": 3.1817513956227685, "KS_HOMO": -4.629477211497687, "E_HOMO": -5.9353211859098565, "LQual1": 0.311693629679, "E_opt_LUMO": -4.852031566016194, "LQual2": 0.161125497277, "UsedE1": 1.08296943231, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9344773791, "KS_gap": 0.7062042424659531, "DBScreen": 1, "KS_LUMO": -3.9232729690317343}


unique_id: 4d2d65b4306dece387b4450ec01bfdab
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3149526702858338, "E_LUMO": -2.653113236065792, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.593563161170664, "E_gap": 3.940449925104872, "KS_HOMO": -5.4057729506691, "E_HOMO": -6.593563161170664, "LQual1": 0.132478744611, "E_opt_LUMO": -5.27861049088483, "LQual2": 0.0510684192935, "UsedE1": 1.31495227996, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.59414225941, "KS_gap": 1.393051420770238, "DBScreen": 1, "KS_LUMO": -4.012721529898862}


unique_id: ec97fa79899df450aadfd108db21f8d3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.0523759425964272, "E_LUMO": -2.419393433446544, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2502078651959891, "E_gap": 2.8308144317494452, "KS_HOMO": -4.11858442528461, "E_HOMO": -5.250207865195989, "LQual1": 0.46972181454, "E_opt_LUMO": -4.197831922599562, "LQual2": 0.375777451632, "UsedE1": 1.05263157895, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.25, "KS_gap": 0.40380954303481165, "DBScreen": 1, "KS_LUMO": -3.714774882249799}


unique_id: 14a1aa39fb8b4f4437fe5b68c16cab9e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2055382797747143, "E_LUMO": -2.891339495756597, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.3941270059124236, "E_gap": 3.5027875101558266, "KS_HOMO": -5.264718013437189, "E_HOMO": -6.3941270059124236, "LQual1": 0.181496665683, "E_opt_LUMO": -5.188588726137709, "LQual2": 0.0758187684064, "UsedE1": 1.20505344995, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.39382239382, "KS_gap": 1.2042202391101116, "DBScreen": 1, "KS_LUMO": -4.060497774327078}


unique_id: 70d47265e0d84872a7b7b40a6411a2b9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2023155304060538, "E_LUMO": -2.6517423976833925, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.093299104679886, "E_gap": 3.4415567069964936, "KS_HOMO": -5.068632994123425, "E_HOMO": -6.093299104679886, "LQual1": 0.263662346662, "E_opt_LUMO": -4.890983574273832, "LQual2": 0.125877507439, "UsedE1": 1.20271580989, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.09459459459, "KS_gap": 1.264929564278639, "DBScreen": 1, "KS_LUMO": -3.8037034298447865}


unique_id: 225495ecf3361f82cc662f3ba0d8a988
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1248716941684052, "E_LUMO": -2.5804920875875723, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7548688500792196, "E_gap": 3.1743767624916472, "KS_HOMO": -4.670981639856676, "E_HOMO": -5.7548688500792196, "LQual1": 0.367389883174, "E_opt_LUMO": -4.629997155910814, "LQual2": 0.209471489842, "UsedE1": 1.12522686025, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75388967468, "KS_gap": 0.9243873945142664, "DBScreen": 1, "KS_LUMO": -3.74659424534241}


unique_id: a5e4f16435b0ca91786e55a56ea0abf4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.0490973456463735, "E_LUMO": -2.367578754726651, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.468766244531821, "E_gap": 3.10118748980517, "KS_HOMO": -4.422723467396294, "E_HOMO": -5.468766244531821, "LQual1": 0.442269676213, "E_opt_LUMO": -4.419668898885448, "LQual2": 0.3010287151, "UsedE1": 1.04906937394, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.4691943128, "KS_gap": 0.909812670886065, "DBScreen": 1, "KS_LUMO": -3.5129107965102286}


unique_id: a7cafc119ed360529556d203eb203fdf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.4077630011183828, "E_LUMO": -2.506289848527331, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.771194374854417, "E_gap": 4.264904526327086, "KS_HOMO": -5.38636091932706, "E_HOMO": -6.771194374854417, "LQual1": 0.09183820285, "E_opt_LUMO": -5.363431373736034, "LQual2": 0.0331061908661, "UsedE1": 1.40749148695, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.774049217, "KS_gap": 1.4849059362155947, "DBScreen": 1, "KS_LUMO": -3.901454983111465}


unique_id: ad7dc3829f513e3f54b80dbebb5056bd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1314828905187824, "E_LUMO": -2.4443054237988235, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8016899445744912, "E_gap": 3.3573845207756676, "KS_HOMO": -4.538492766804736, "E_HOMO": -5.801689944574491, "LQual1": 0.353138320064, "E_opt_LUMO": -4.670207054055709, "LQual2": 0.195934809842, "UsedE1": 1.13138686131, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.8023255814, "KS_gap": 0.8949015860128005, "DBScreen": 1, "KS_LUMO": -3.6435911807919354}


unique_id: 257a8af9628b4fc549bc84304a6116f2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1054607858984582, "E_LUMO": -2.698838699292992, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8777563220060074, "E_gap": 3.1789176227130156, "KS_HOMO": -4.730442251950549, "E_HOMO": -5.877756322006007, "LQual1": 0.328703630339, "E_opt_LUMO": -4.772295536107549, "LQual2": 0.174955158084, "UsedE1": 1.10516934046, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87878787879, "KS_gap": 0.861632132035103, "DBScreen": 1, "KS_LUMO": -3.8688101199154463}


unique_id: 101949bc3a2276ec68a2dfe4b0f141bb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3752030577251162, "E_LUMO": -2.3633252986358, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.3926525726382124, "E_gap": 4.029327274002412, "KS_HOMO": -5.099163045584366, "E_HOMO": -6.392652572638212, "LQual1": 0.181496665683, "E_opt_LUMO": -5.017449514913096, "LQual2": 0.0758187684064, "UsedE1": 1.37472283814, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.39382239382, "KS_gap": 1.3753989119325416, "DBScreen": 1, "KS_LUMO": -3.723764133651825}


unique_id: 7e3d9bb36350a7317fd9f17045791fb7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1309290185924965, "E_LUMO": -2.5766334980834245, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8005546278311613, "E_gap": 3.223921129747737, "KS_HOMO": -4.67311088757292, "E_HOMO": -5.800554627831161, "LQual1": 0.353749169382, "E_opt_LUMO": -4.669625609238665, "LQual2": 0.196559014277, "UsedE1": 1.13138686131, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.79970972424, "KS_gap": 0.9210821900987649, "DBScreen": 1, "KS_LUMO": -3.7520286974741555}


unique_id: 52f41d7bd389cc015437f16ba4a0137c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 0.9864738963482296, "E_LUMO": -2.4596881843393703, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.226309573865251, "E_gap": 2.7666213895258807, "KS_HOMO": -4.091071706369463, "E_HOMO": -5.226309573865251, "LQual1": 0.474661516819, "E_opt_LUMO": -4.239835677517021, "LQual2": 0.387002252826, "UsedE1": 0.986475735879, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.22650840752, "KS_gap": 0.363336753198233, "DBScreen": 1, "KS_LUMO": -3.72773495317123}


unique_id: 62e90ff5bd37da0668f8bcf2a16e7877
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1129149896269155, "E_LUMO": -2.520225823024134, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6125838861906914, "E_gap": 3.0923580631665573, "KS_HOMO": -4.624264064078345, "E_HOMO": -5.612583886190691, "LQual1": 0.403675823906, "E_opt_LUMO": -4.499668896563776, "LQual2": 0.250344119826, "UsedE1": 1.1131059246, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.61248374512, "KS_gap": 0.9272915769265406, "DBScreen": 1, "KS_LUMO": -3.696972487151804}


unique_id: b58755b66f9063c1b2625ed6fc215946
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2493327276691844, "E_LUMO": -2.4201933685423, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6718204145413438, "E_gap": 3.2516270459990437, "KS_HOMO": -4.558217203139039, "E_HOMO": -5.671820414541344, "LQual1": 0.390146841542, "E_opt_LUMO": -4.422487686872159, "LQual2": 0.233458835826, "UsedE1": 1.24874118832, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67115902965, "KS_gap": 0.8382149055420092, "DBScreen": 1, "KS_LUMO": -3.7200022975970297}


unique_id: ee119abe9447becb3eb33b5f54eed8bb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.2010519283834356, "E_LUMO": -2.3594014384995035, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.668808637181428, "E_gap": 3.3094071986819245, "KS_HOMO": -4.53099578545272, "E_HOMO": -5.668808637181428, "LQual1": 0.390848827017, "E_opt_LUMO": -4.467756708797992, "LQual2": 0.234194095543, "UsedE1": 1.2015503876, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.66890982503, "KS_gap": 0.9479302588068932, "DBScreen": 1, "KS_LUMO": -3.5830655266458264}


unique_id: 574543cb456e43a0fe47d6d6e9d573ba
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.168124532616389, "E_LUMO": -2.4846809922943294, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6385118772145688, "E_gap": 3.1538308849202394, "KS_HOMO": -4.564291321347912, "E_HOMO": -5.638511877214569, "LQual1": 0.400787304985, "E_opt_LUMO": -4.47038734459818, "LQual2": 0.244674185382, "UsedE1": 1.16760828625, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63804491413, "KS_gap": 0.849574745251453, "DBScreen": 1, "KS_LUMO": -3.7147165760964587}


unique_id: f7b9c65722ecef6d179f022e66579d61
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3601906989318877, "E_LUMO": -2.350913787383547, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.167544155219389, "E_gap": 3.8166303678358418, "KS_HOMO": -5.087057074347529, "E_HOMO": -6.167544155219389, "LQual1": 0.242670851615, "E_opt_LUMO": -4.807353456287501, "LQual2": 0.111941715423, "UsedE1": 1.35964912281, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.16783216783, "KS_gap": 1.4070990187896135, "DBScreen": 1, "KS_LUMO": -3.679958055557915}


unique_id: 4e3e86c28b0f4247180190e67ec5645b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.0486218688771487, "E_LUMO": -2.412240354542746, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2316411363457291, "E_gap": 2.819400781802983, "KS_HOMO": -4.097569736529192, "E_HOMO": -5.231641136345729, "LQual1": 0.473650370585, "E_opt_LUMO": -4.18301926746858, "LQual2": 0.384649938048, "UsedE1": 1.04818258664, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.23138033764, "KS_gap": 0.4031090243160227, "DBScreen": 1, "KS_LUMO": -3.6944607122131696}


unique_id: 6123d95c4facea594e31b125a7e266d9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2466159089759685, "E_LUMO": -2.8869590451232625, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.6153990466693813, "E_gap": 3.7284400015461188, "KS_HOMO": -5.350951625875196, "E_HOMO": -6.615399046669381, "LQual1": 0.127220848785, "E_opt_LUMO": -5.368783137693413, "LQual2": 0.0486311954225, "UsedE1": 1.24623115578, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.61603375527, "KS_gap": 1.272317427146473, "DBScreen": 1, "KS_LUMO": -4.078634198728723}


unique_id: 5f763013cbe20ae73482d41eb3bd2b4c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3019276122964811, "E_LUMO": -2.3919912207026073, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.361596420521323, "E_gap": 3.969605199818716, "KS_HOMO": -5.149100940144919, "E_HOMO": -6.361596420521323, "LQual1": 0.189608825474, "E_opt_LUMO": -5.059668808224842, "LQual2": 0.0802779301403, "UsedE1": 1.3025210084, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.3619047619, "KS_gap": 1.3917268262360576, "DBScreen": 1, "KS_LUMO": -3.7573741139088614}


unique_id: b05f2275d0e10a5f1948adb39ca6edad
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.4163786719220752, "E_LUMO": -2.332370109353633, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.5188033556981964, "E_gap": 4.1864332463445635, "KS_HOMO": -5.18700141264287, "E_HOMO": -6.518803355698196, "LQual1": 0.150019130943, "E_opt_LUMO": -5.102424683776121, "LQual2": 0.0595237196967, "UsedE1": 1.41714285714, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.52032520325, "KS_gap": 1.5046815358850023, "DBScreen": 1, "KS_LUMO": -3.6823198767578673}


unique_id: 708e7d94619310a8ad6f54f8ffd9b3c2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.167801079189985, "E_LUMO": -2.8879086277057695, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.37593556371894, "E_gap": 3.4880269360131706, "KS_HOMO": -5.287463518194613, "E_HOMO": -6.37593556371894, "LQual1": 0.186042119586, "E_opt_LUMO": -5.208134484528955, "LQual2": 0.078317730987, "UsedE1": 1.16760828625, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.3754789272, "KS_gap": 1.2097999997507651, "DBScreen": 1, "KS_LUMO": -4.077663518443848}


unique_id: f6c26f944fbdf412f49dba058d32e030
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0669439469062354, "E_LUMO": -2.716967247343632, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.987698271131535, "E_gap": 3.270731023787903, "KS_HOMO": -4.722997553446205, "E_HOMO": -5.987698271131535, "LQual1": 0.295669680487, "E_opt_LUMO": -4.9207543242253, "LQual2": 0.148788613406, "UsedE1": 1.06712564544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.98717948718, "KS_gap": 0.8093577035312922, "DBScreen": 1, "KS_LUMO": -3.9136398499149125}


unique_id: ca6f892f55ef8bdc85bb47c1931f7e0f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1431394833099375, "E_LUMO": -2.66432825479842, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9531600094844634, "E_gap": 3.2888317546860435, "KS_HOMO": -4.698852621470015, "E_HOMO": -5.9531600094844634, "LQual1": 0.305914295943, "E_opt_LUMO": -4.810020526174526, "LQual2": 0.156657724132, "UsedE1": 1.14285714286, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.95275590551, "KS_gap": 0.806244651579092, "DBScreen": 1, "KS_LUMO": -3.8926079698909226}


unique_id: 9537e6aaaa496b3126c4324843eb02db
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.138843000025986, "E_LUMO": -2.561732620367934, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7656126612396292, "E_gap": 3.203880040871695, "KS_HOMO": -4.656775319954772, "E_HOMO": -5.765612661239629, "LQual1": 0.363476780347, "E_opt_LUMO": -4.626769661213643, "LQual2": 0.205774757906, "UsedE1": 1.13865932048, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.76638176638, "KS_gap": 0.9371474833679456, "DBScreen": 1, "KS_LUMO": -3.719627836586826}


unique_id: a273ceaa9281284f6c3a1fb0999aa249
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1448466628753522, "E_LUMO": -2.8332424659038224, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.1539035766793404, "E_gap": 3.320661110775518, "KS_HOMO": -4.8052375050764535, "E_HOMO": -6.15390357667934, "LQual1": 0.246963451778, "E_opt_LUMO": -5.009056913803988, "LQual2": 0.114718506632, "UsedE1": 1.14496768236, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.15277777778, "KS_gap": 0.799856242729466, "DBScreen": 1, "KS_LUMO": -4.0053812623469875}


unique_id: 8bc619e0e16dd0bd5f48b8497d753260
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.105234984301319, "E_LUMO": -2.691825994573037, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7902112737424432, "E_gap": 3.098385279169406, "KS_HOMO": -4.61431088501401, "E_HOMO": -5.790211273742443, "LQual1": 0.356572214652, "E_opt_LUMO": -4.684976289441124, "LQual2": 0.199277858673, "UsedE1": 1.10516934046, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.78932178932, "KS_gap": 0.8011602757877347, "DBScreen": 1, "KS_LUMO": -3.8131506092262755}


unique_id: 3b7a0d62f88fe128586cc8c2e5680218
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 0.9149267114648865, "E_LUMO": -2.7048484496868923, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2748103021237966, "E_gap": 2.5699618524369043, "KS_HOMO": -4.171801046800357, "E_HOMO": -5.274810302123797, "LQual1": 0.465890482656, "E_opt_LUMO": -4.35988359065891, "LQual2": 0.365573741632, "UsedE1": 0.915129151292, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.27440904419, "KS_gap": 0.26071015377905127, "DBScreen": 1, "KS_LUMO": -3.9110908930213055}


unique_id: 584676deef86d31a40a60f16f2f9fb84
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1263417341353943, "E_LUMO": -2.6132352342914373, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.681615026753093, "E_gap": 3.0683797924616556, "KS_HOMO": -4.585295699391569, "E_HOMO": -5.681615026753093, "LQual1": 0.386711824252, "E_opt_LUMO": -4.555273292617699, "LQual2": 0.229844043931, "UsedE1": 1.12624886467, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.68249660787, "KS_gap": 0.7325970534803181, "DBScreen": 1, "KS_LUMO": -3.852698645911251}


unique_id: f63748fca24a32955a40afb9a4108abe
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3452916680793123, "E_LUMO": -2.2490445120469076, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.066132811420971, "E_gap": 3.8170882993740634, "KS_HOMO": -4.6404334999083074, "E_HOMO": -6.066132811420971, "LQual1": 0.271735299873, "E_opt_LUMO": -4.720841143341659, "LQual2": 0.131484822519, "UsedE1": 1.34490238612, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.06666666667, "KS_gap": 1.0677789819506227, "DBScreen": 1, "KS_LUMO": -3.5726545179576847}


unique_id: 301fdc7c769e70300d6da82e41412a1a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 0.8696150849127662, "E_LUMO": -2.7207419992805626, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.203232125134491, "E_gap": 2.4824901258539285, "KS_HOMO": -4.17588034818363, "E_HOMO": -5.203232125134491, "LQual1": 0.479338285465, "E_opt_LUMO": -4.333617040221725, "LQual2": 0.398546590576, "UsedE1": 0.869565217391, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.20271580989, "KS_gap": 0.29949408494923624, "DBScreen": 1, "KS_LUMO": -3.8763862632343935}


unique_id: b6fc065f74208dc3dda38ab65183756d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2302868007003553, "E_LUMO": -2.649108007226914, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.2798757579554376, "E_gap": 3.6307677507285234, "KS_HOMO": -5.08567316116016, "E_HOMO": -6.279875757955438, "LQual1": 0.211573444713, "E_opt_LUMO": -5.049588957255082, "LQual2": 0.0928193176806, "UsedE1": 1.23015873016, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.27941176471, "KS_gap": 1.271309865440386, "DBScreen": 1, "KS_LUMO": -3.8143632957197737}


unique_id: 7c28e4b0a27b5944df8bc00dab974b7e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2229001746940185, "E_LUMO": -2.7728064552520664, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.3909402813796987, "E_gap": 3.6181338261276323, "KS_HOMO": -5.194751395932063, "E_HOMO": -6.390940281379699, "LQual1": 0.182563573553, "E_opt_LUMO": -5.16804010668568, "LQual2": 0.0764116892532, "UsedE1": 1.22287968442, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.38921001927, "KS_gap": 1.2571804687879529, "DBScreen": 1, "KS_LUMO": -3.9375709271441104}


unique_id: f98e7b8da53a37bd58abe50f78b7be28
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.057487800331046, "E_LUMO": -2.608430983128983, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7080238484307984, "E_gap": 3.0995928653018154, "KS_HOMO": -4.444791579906142, "E_HOMO": -5.708023848430798, "LQual1": 0.379951311465, "E_opt_LUMO": -4.650536048099752, "LQual2": 0.222455364616, "UsedE1": 1.05711849957, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.70798898072, "KS_gap": 0.6381974166747884, "DBScreen": 1, "KS_LUMO": -3.806594163231354}


unique_id: 794f5531db53f27a6471c867ae718032
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1109818497614015, "E_LUMO": -2.3258619609183597, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4432560288363447, "E_gap": 3.117394067917985, "KS_HOMO": -4.199542943135082, "E_HOMO": -5.443256028836345, "LQual1": 0.448936638113, "E_opt_LUMO": -4.332274179074943, "LQual2": 0.310997235596, "UsedE1": 1.11111111111, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.44353899884, "KS_gap": 0.6757581939189743, "DBScreen": 1, "KS_LUMO": -3.523784749216108}


unique_id: 297e911ecedad111d90bbde15f7df616
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.167823558196801, "E_LUMO": -2.480305433110857, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6215997246367806, "E_gap": 3.1412942915259237, "KS_HOMO": -4.573398452094412, "E_HOMO": -5.621599724636781, "LQual1": 0.401966134129, "E_opt_LUMO": -4.4537761664399795, "LQual2": 0.247987171459, "UsedE1": 1.16760828625, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62091503268, "KS_gap": 0.8749430727553937, "DBScreen": 1, "KS_LUMO": -3.698455379339018}


unique_id: 88ad1eaa478d94bba1f61d35e24997a0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 0.8234653492406778, "E_LUMO": -2.658455964660561, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.0837953291238591, "E_gap": 2.425339364463298, "KS_HOMO": -4.113229249296454, "E_HOMO": -5.083795329123859, "LQual1": 0.482370176869, "E_opt_LUMO": -4.260329979883181, "LQual2": 0.445025388982, "UsedE1": 0.823373173971, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.08391608392, "KS_gap": 0.3311595731912984, "DBScreen": 1, "KS_LUMO": -3.7820696761051558}


unique_id: 5577b252141cf07fbca2e85b97087dd3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.183284246357971, "E_LUMO": -2.4681916943275155, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6372378830319576, "E_gap": 3.169046188704442, "KS_HOMO": -4.573996387269937, "E_HOMO": -5.637237883031958, "LQual1": 0.400787304985, "E_opt_LUMO": -4.453953636673987, "LQual2": 0.244674185382, "UsedE1": 1.18320610687, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63804491413, "KS_gap": 0.889650158171909, "DBScreen": 1, "KS_LUMO": -3.6843462290980282}


unique_id: 2749dc19470ab2efe616737e9449740f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1919164693200628, "E_LUMO": -2.4062642535078567, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7515787809197718, "E_gap": 3.345314527411915, "KS_HOMO": -4.551160353676046, "E_HOMO": -5.751578780919772, "LQual1": 0.368176946474, "E_opt_LUMO": -4.559662311599709, "LQual2": 0.210217159761, "UsedE1": 1.19230769231, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75141242938, "KS_gap": 0.9393339156128406, "DBScreen": 1, "KS_LUMO": -3.6118264380632055}


unique_id: 95705c2611111280b75d6f0bb5bf2e2c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.0658596640843143, "E_LUMO": -2.3713045041894247, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.192900603740327, "E_gap": 2.821596099550902, "KS_HOMO": -4.084384924919273, "E_HOMO": -5.192900603740327, "LQual1": 0.481063578935, "E_opt_LUMO": -4.127040939656013, "LQual2": 0.403084724608, "UsedE1": 1.06620808255, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.19345524543, "KS_gap": 0.429335901818249, "DBScreen": 1, "KS_LUMO": -3.6550490231010238}


unique_id: 6c7fe8f5f2904794220c73506c308e46
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.9879046098385516, "E_LUMO": -2.70839236532629, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5910206378915746, "E_gap": 2.8826282725652845, "KS_HOMO": -4.5439986476782925, "E_HOMO": -5.5910206378915746, "LQual1": 0.410133341379, "E_opt_LUMO": -4.603116028053023, "LQual2": 0.25765634914, "UsedE1": 0.988047808765, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.5917843389, "KS_gap": 0.7890885427867258, "DBScreen": 1, "KS_LUMO": -3.7549101048915667}


unique_id: 7b3a3bf325b5cc862608ec50c9d6b4e1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1327945823406935, "E_LUMO": -2.3432542512023247, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5545568288403047, "E_gap": 3.21130257763798, "KS_HOMO": -4.340438759983752, "E_HOMO": -5.554556828840305, "LQual1": 0.421513823038, "E_opt_LUMO": -4.421762246499611, "LQual2": 0.271264540955, "UsedE1": 1.13242009132, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.55388471178, "KS_gap": 0.8140422942669701, "DBScreen": 1, "KS_LUMO": -3.526396465716782}


unique_id: 7b0f337cfa211270460840b0202f749f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.104429723215162, "E_LUMO": -2.51510187257918, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5813707340615792, "E_gap": 3.066268861482399, "KS_HOMO": -4.522952377050901, "E_HOMO": -5.581370734061579, "LQual1": 0.413316058908, "E_opt_LUMO": -4.476941010846417, "LQual2": 0.261322411439, "UsedE1": 1.10418521817, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58163265306, "KS_gap": 0.7937475428048621, "DBScreen": 1, "KS_LUMO": -3.7292048342460387}


unique_id: 37d05748281b7b6461e3e016448d9dfa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0961780347786316, "E_LUMO": -2.5220154437297424, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4599316230977593, "E_gap": 2.937916179368017, "KS_HOMO": -4.556394070156922, "E_HOMO": -5.459931623097759, "LQual1": 0.444655432655, "E_opt_LUMO": -4.363753588319128, "LQual2": 0.304445534132, "UsedE1": 1.09637488948, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.4605418139, "KS_gap": 0.8494240771529249, "DBScreen": 1, "KS_LUMO": -3.706969993003997}


unique_id: ce405664aaf98925cd242bbea77a7d0c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0974362563748628, "E_LUMO": -2.5992807615800757, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8690690548985458, "E_gap": 3.26978829331847, "KS_HOMO": -4.595923275280098, "E_HOMO": -5.869069054898546, "LQual1": 0.331373830654, "E_opt_LUMO": -4.771632798523683, "LQual2": 0.177178104616, "UsedE1": 1.09734513274, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87028657617, "KS_gap": 0.8228743986396525, "DBScreen": 1, "KS_LUMO": -3.7730488766404457}


unique_id: 7a918d5741b4044eed459a3890934f3d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.0015576923399294, "E_LUMO": -2.4321591085242744, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.155553490125385, "E_gap": 2.7233943816011106, "KS_HOMO": -4.121325613233409, "E_HOMO": -5.155553490125385, "LQual1": 0.487254224938, "E_opt_LUMO": -4.153995797785456, "LQual2": 0.421632083354, "UsedE1": 1.00161550889, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.15563839702, "KS_gap": 0.46098866424837004, "DBScreen": 1, "KS_LUMO": -3.6603369489850386}


unique_id: e55473b1b3f21a0ff9504a2497fff297
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 0.9815220361247157, "E_LUMO": -2.5561555809968013, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2571802233210292, "E_gap": 2.701024642324228, "KS_HOMO": -4.143452163352094, "E_HOMO": -5.257180223321029, "LQual1": 0.468106831211, "E_opt_LUMO": -4.2756581871963135, "LQual2": 0.372220431914, "UsedE1": 0.98178939034, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.25760649087, "KS_gap": 0.28343278074908307, "DBScreen": 1, "KS_LUMO": -3.8600193826030114}


unique_id: a422e3c5f411e20c359f0fa205a1bcd6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.0857029196051826, "E_LUMO": -2.7417287210950008, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9746293694554424, "E_gap": 3.2329006483604417, "KS_HOMO": -4.62619531656101, "E_HOMO": -5.974629369455442, "LQual1": 0.299401429497, "E_opt_LUMO": -4.88892644985026, "LQual2": 0.151632336874, "UsedE1": 1.08581436077, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.97452229299, "KS_gap": 0.7057900468300042, "DBScreen": 1, "KS_LUMO": -3.920405269731006}


unique_id: 4427aea0c8e44962dff01597595c909f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1813952631487155, "E_LUMO": -2.4365262697580192, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.583431011975449, "E_gap": 3.14690474221743, "KS_HOMO": -4.524462726132576, "E_HOMO": -5.583431011975449, "LQual1": 0.412685684398, "E_opt_LUMO": -4.402035748826734, "LQual2": 0.260591041035, "UsedE1": 1.18095238095, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58365261814, "KS_gap": 0.8709076204528641, "DBScreen": 1, "KS_LUMO": -3.653555105679712}


unique_id: 3ca8340dcfd9b4c1efc37f9ce54fb4c2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.1852417761175502, "E_LUMO": -2.3389613187393934, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6405073759690367, "E_gap": 3.3015460572296433, "KS_HOMO": -4.339404102326365, "E_HOMO": -5.640507375969037, "LQual1": 0.400093988656, "E_opt_LUMO": -4.4552655998514865, "LQual2": 0.243928270503, "UsedE1": 1.18546845124, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64021164021, "KS_gap": 0.7469940839391489, "DBScreen": 1, "KS_LUMO": -3.5924100183872163}


unique_id: a58b937ad5706e06890d246906dede49
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0703764426217504, "E_LUMO": -2.736330222399033, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8400553535113886, "E_gap": 3.1037251311123555, "KS_HOMO": -4.575894163246526, "E_HOMO": -5.840055353511389, "LQual1": 0.341380905377, "E_opt_LUMO": -4.769678910889638, "LQual2": 0.185557040503, "UsedE1": 1.07081174439, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83976261128, "KS_gap": 0.7621012671786422, "DBScreen": 1, "KS_LUMO": -3.813792896067884}


unique_id: 3e890b18740b64965fd5962e7c8974b3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1122765468453508, "E_LUMO": -2.4589053875961326, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7123940431666824, "E_gap": 3.25348865557055, "KS_HOMO": -4.498312554194312, "E_HOMO": -5.712394043166682, "LQual1": 0.378891573514, "E_opt_LUMO": -4.600117496321332, "LQual2": 0.221223789697, "UsedE1": 1.11210762332, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71270718232, "KS_gap": 0.8887373855772829, "DBScreen": 1, "KS_LUMO": -3.609575168617029}


unique_id: 4cb03c10811f1e4f39b797a900d1ea39
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1108260933343672, "E_LUMO": -2.4718842255252866, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7454888134390103, "E_gap": 3.2736045879137237, "KS_HOMO": -4.543543213364228, "E_HOMO": -5.74548881343901, "LQual1": 0.369756796203, "E_opt_LUMO": -4.634662720104643, "LQual2": 0.211715584923, "UsedE1": 1.11111111111, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74647887324, "KS_gap": 0.9147695615266533, "DBScreen": 1, "KS_LUMO": -3.628773651837575}


unique_id: 407f847dd50575542261b044b36c870f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0901565578494683, "E_LUMO": -2.729502234774145, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6418573027597176, "E_gap": 2.9123550679855725, "KS_HOMO": -4.542708487853258, "E_HOMO": -5.641857302759718, "LQual1": 0.399392354403, "E_opt_LUMO": -4.551700744910249, "LQual2": 0.243178409334, "UsedE1": 1.09058927001, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64238410596, "KS_gap": 0.6817493690378509, "DBScreen": 1, "KS_LUMO": -3.8609591188154075}


unique_id: 67ec65df33548baf452b4da00d9ef391
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 0.953506178485668, "E_LUMO": -2.374664654880007, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.0296566606575652, "E_gap": 2.654992005777558, "KS_HOMO": -4.09174910464945, "E_HOMO": -5.029656660657565, "LQual1": 0.480102956437, "E_opt_LUMO": -4.076150482171897, "LQual2": 0.466164483508, "UsedE1": 0.953846153846, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.02990033223, "KS_gap": 0.5249675932890931, "DBScreen": 1, "KS_LUMO": -3.566781511360357}


unique_id: 9fb12049fed61e400f375c9e6c0a5405
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0248169304441035, "E_LUMO": -2.883774655716934, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7271939695004903, "E_gap": 2.8434193137835564, "KS_HOMO": -4.594608790690058, "E_HOMO": -5.72719396950049, "LQual1": 0.375607507944, "E_opt_LUMO": -4.702377039056387, "LQual2": 0.217488863471, "UsedE1": 1.02479338843, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72701949861, "KS_gap": 0.5611326782858601, "DBScreen": 1, "KS_LUMO": -4.033476112404198}


unique_id: e2f1ba9eec2099b4c30cdecee90ce357
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1201769453593897, "E_LUMO": -2.648439234726766, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7336205265721674, "E_gap": 3.0851812918454016, "KS_HOMO": -4.572762022444509, "E_HOMO": -5.733620526572167, "LQual1": 0.373653598257, "E_opt_LUMO": -4.613443581212778, "LQual2": 0.215453486092, "UsedE1": 1.12014453478, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73426573427, "KS_gap": 0.7858095883646814, "DBScreen": 1, "KS_LUMO": -3.786952434079828}


unique_id: c0f666c773fa93438aa9318b207dd154
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.232469927289685, "E_LUMO": -2.6262693188460844, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.233585784980278, "E_gap": 3.6073164661341934, "KS_HOMO": -5.055702873134174, "E_HOMO": -6.233585784980278, "LQual1": 0.224189512295, "E_opt_LUMO": -5.001115857690593, "LQual2": 0.100342886552, "UsedE1": 1.23260437376, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.23423423423, "KS_gap": 1.2723826919961043, "DBScreen": 1, "KS_LUMO": -3.7833201811380697}


unique_id: 4ed515f31db14ae680608902bb620979
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2587989911272643, "E_LUMO": -2.386572969340591, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8621635964617553, "E_gap": 3.4755906271211643, "KS_HOMO": -4.594252565278808, "E_HOMO": -5.862163596461755, "LQual1": 0.334092159195, "E_opt_LUMO": -4.603364605334491, "LQual2": 0.179439820987, "UsedE1": 1.25888324873, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.86186186186, "KS_gap": 0.9246507530984576, "DBScreen": 1, "KS_LUMO": -3.66960181218035}


unique_id: feb925e1b49cf06b9ca449f0563e6741
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0461279563920698, "E_LUMO": -2.657257159751339, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6062655123139393, "E_gap": 2.9490083525626005, "KS_HOMO": -4.382519579224478, "E_HOMO": -5.606265512313939, "LQual1": 0.405582623166, "E_opt_LUMO": -4.5601375559218695, "LQual2": 0.252507891197, "UsedE1": 1.04641350211, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.60621761658, "KS_gap": 0.6254613684606882, "DBScreen": 1, "KS_LUMO": -3.75705821076379}


unique_id: c432d8aff0954d8b52e0fd910dc6a1f4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 0.777088930981563, "E_LUMO": -2.761170473520451, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.182798744062893, "E_gap": 2.421628270542442, "KS_HOMO": -4.126180567666362, "E_HOMO": -5.182798744062893, "LQual1": 0.482893642885, "E_opt_LUMO": -4.40570981308133, "LQual2": 0.40812301431, "UsedE1": 0.77694235589, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.18320610687, "KS_gap": 0.19976397301830628, "DBScreen": 1, "KS_LUMO": -3.9264165946480554}


unique_id: b1542ceb0f55b2aab2a321d5e8c6fd5e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0766315529406256, "E_LUMO": -2.7636275194646487, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6839890419813628, "E_gap": 2.920361522516714, "KS_HOMO": -4.576927898250058, "E_HOMO": -5.683989041981363, "LQual1": 0.38603153006, "E_opt_LUMO": -4.607357489040737, "LQual2": 0.229128392035, "UsedE1": 1.07638888889, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6847826087, "KS_gap": 0.6752756968242872, "DBScreen": 1, "KS_LUMO": -3.9016522014257706}


unique_id: 4202bb110c32f4accf16fdeda99a15b8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.1790159468652064, "E_LUMO": -2.3498939975958137, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.739530790810477, "E_gap": 3.389636793214663, "KS_HOMO": -4.38480366055085, "E_HOMO": -5.739530790810477, "LQual1": 0.372119972236, "E_opt_LUMO": -4.5605148439452705, "LQual2": 0.213968984035, "UsedE1": 1.17870722433, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73913043478, "KS_gap": 0.7568089119646237, "DBScreen": 1, "KS_LUMO": -3.6279947485862265}


unique_id: 3d7ac9055b0be3e6cd1b2211da2fde26
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0063248694602862, "E_LUMO": -2.7967002445507205, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5142883562668885, "E_gap": 2.717588111716168, "KS_HOMO": -4.606399106162376, "E_HOMO": -5.5142883562668885, "LQual1": 0.431730344773, "E_opt_LUMO": -4.507963486806602, "LQual2": 0.28515092933, "UsedE1": 1.00649350649, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51404151404, "KS_gap": 0.711916137186039, "DBScreen": 1, "KS_LUMO": -3.8944829689763374}


unique_id: 69db6f57dde44fca54096240a1ea0e88
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0228202128182602, "E_LUMO": -2.419978186441085, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.1982782209513516, "E_gap": 2.7783000345102664, "KS_HOMO": -4.11852517756462, "E_HOMO": -5.198278220951352, "LQual1": 0.480209484612, "E_opt_LUMO": -4.175458008133091, "LQual2": 0.400820013366, "UsedE1": 1.02310231023, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.19806763285, "KS_gap": 0.5086960857891167, "DBScreen": 1, "KS_LUMO": -3.609829091775503}


unique_id: 73c11901b149c72294722b8bb8529a2c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0523130380962584, "E_LUMO": -2.7205760099296867, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8008396694091289, "E_gap": 3.080263659479442, "KS_HOMO": -4.6317026630498095, "E_HOMO": -5.800839669409129, "LQual1": 0.353749169382, "E_opt_LUMO": -4.7485266313128704, "LQual2": 0.196559014277, "UsedE1": 1.05263157895, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.79970972424, "KS_gap": 0.7992555442477647, "DBScreen": 1, "KS_LUMO": -3.832447118802045}


unique_id: 4849fcec6c814c7c416f38a607b06d61
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0916438546531708, "E_LUMO": -2.4563757579030607, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7407859478790897, "E_gap": 3.284410189976029, "KS_HOMO": -4.533050718439609, "E_HOMO": -5.74078594787909, "LQual1": 0.371342255483, "E_opt_LUMO": -4.649142093225919, "LQual2": 0.213222327342, "UsedE1": 1.09154929577, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74157303371, "KS_gap": 0.9192218146229165, "DBScreen": 1, "KS_LUMO": -3.613828903816693}


unique_id: 46ad229310462aaca39847d36c27af73
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.026759020511122, "E_LUMO": -2.7780669482953044, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6331388913415594, "E_gap": 2.855071943046255, "KS_HOMO": -4.563957213151118, "E_HOMO": -5.633138891341559, "LQual1": 0.402165781916, "E_opt_LUMO": -4.6063798708304375, "LQual2": 0.246164377802, "UsedE1": 1.02649006623, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63372859025, "KS_gap": 0.6621188189617091, "DBScreen": 1, "KS_LUMO": -3.9018383941894093}


unique_id: 9a0e0c2a45854b66996d4f5167e36b89
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0712529849955672, "E_LUMO": -2.7528766459411145, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6533372666717696, "E_gap": 2.900460620730655, "KS_HOMO": -4.561936276901955, "E_HOMO": -5.65333726667177, "LQual1": 0.395867985899, "E_opt_LUMO": -4.582084281676202, "LQual2": 0.239436281793, "UsedE1": 1.07081174439, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65333333333, "KS_gap": 0.6812816708355323, "DBScreen": 1, "KS_LUMO": -3.8806546060664227}


unique_id: 55889071e305a8b4efbf3395e4515914
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2211534294011699, "E_LUMO": -2.597203898542489, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.061532431185128, "E_gap": 3.4643285326426394, "KS_HOMO": -5.0060620773064874, "E_HOMO": -6.061532431185128, "LQual1": 0.2727485339, "E_opt_LUMO": -4.840379001783958, "LQual2": 0.132195055543, "UsedE1": 1.22167487685, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.06322795341, "KS_gap": 1.2475302683053306, "DBScreen": 1, "KS_LUMO": -3.758531809001157}


unique_id: 8c2fe798765bdd863fdfdad280253360
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 0.9910406608323683, "E_LUMO": -2.5456110272048136, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5689599117058606, "E_gap": 3.023348884501047, "KS_HOMO": -4.454558582548796, "E_HOMO": -5.568959911705861, "LQual1": 0.416992031499, "E_opt_LUMO": -4.577919250873492, "LQual2": 0.265664278132, "UsedE1": 0.991207034373, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.56962025316, "KS_gap": 0.7686916379499347, "DBScreen": 1, "KS_LUMO": -3.6858669445988617}


unique_id: fa7ea006daf6d09819e13265ba1f9fd9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.9283783029749202, "E_LUMO": -2.7879854461320974, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6207535364325167, "E_gap": 2.8327680903004193, "KS_HOMO": -4.527632046284894, "E_HOMO": -5.620753536432517, "LQual1": 0.401966134129, "E_opt_LUMO": -4.6923752334575966, "LQual2": 0.247987171459, "UsedE1": 0.928143712575, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62091503268, "KS_gap": 0.6727594088654003, "DBScreen": 1, "KS_LUMO": -3.8548726374194935}


unique_id: e2d48d9b74c3cebd4eb047b76d8e6fe5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.0151979166212186, "E_LUMO": -2.7525438908169235, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8610644191626307, "E_gap": 3.108520528345707, "KS_HOMO": -4.586759112665828, "E_HOMO": -5.861064419162631, "LQual1": 0.334092159195, "E_opt_LUMO": -4.845866502541412, "LQual2": 0.179439820987, "UsedE1": 1.01556101556, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.86186186186, "KS_gap": 0.6788192834672602, "DBScreen": 1, "KS_LUMO": -3.9079398291985674}


unique_id: 4741a76648dbb01c668c562597614426
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0631834860670324, "E_LUMO": -2.670703825170108, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7378974434933525, "E_gap": 3.0671936183232447, "KS_HOMO": -4.556018794093286, "E_HOMO": -5.7378974434933525, "LQual1": 0.372895241182, "E_opt_LUMO": -4.67471395742632, "LQual2": 0.214715485648, "UsedE1": 1.06346483705, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73669467787, "KS_gap": 0.7635124384316163, "DBScreen": 1, "KS_LUMO": -3.79250635566167}


unique_id: fbc92ea952ead8ee46abddf6db0e0275
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0144669029702982, "E_LUMO": -2.4521995618247274, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2693174898586221, "E_gap": 2.8171179280338947, "KS_HOMO": -4.2973974398106565, "E_HOMO": -5.269317489858622, "LQual1": 0.466337878868, "E_opt_LUMO": -4.254850586888324, "LQual2": 0.367429119076, "UsedE1": 1.0147299509, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.26919140225, "KS_gap": 0.6997801016601026, "DBScreen": 1, "KS_LUMO": -3.597617338150554}


unique_id: f43a76245a2c59599efda4d7c0491580
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.946284004791778, "E_LUMO": -2.6581753492696407, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4569006105919016, "E_gap": 2.798725261322261, "KS_HOMO": -4.473260385311566, "E_HOMO": -5.456900610591902, "LQual1": 0.445482370222, "E_opt_LUMO": -4.510616605800124, "LQual2": 0.305730239564, "UsedE1": 0.946564885496, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.4571092832, "KS_gap": 0.7920982186994854, "DBScreen": 1, "KS_LUMO": -3.68116216661208}


unique_id: 4d27a670c48911ddd8e0486d4e8da766
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0157337227756216, "E_LUMO": -2.4379603664285696, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2165408666782014, "E_gap": 2.7785805002496318, "KS_HOMO": -4.10079531197702, "E_HOMO": -5.216540866678201, "LQual1": 0.476612426235, "E_opt_LUMO": -4.20080714390258, "LQual2": 0.391667792205, "UsedE1": 1.01556101556, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.21687929342, "KS_gap": 0.4695368058435845, "DBScreen": 1, "KS_LUMO": -3.6312585061334355}


unique_id: 454a6403a46c03b034c936c19a9277da
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 0.9030904008445759, "E_LUMO": -2.42610774778791, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.0894374458302991, "E_gap": 2.6633296980423893, "KS_HOMO": -4.125056766411141, "E_HOMO": -5.089437445830299, "LQual1": 0.483466993381, "E_opt_LUMO": -4.186347044985723, "LQual2": 0.443697934248, "UsedE1": 0.903131828114, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.08963093146, "KS_gap": 0.491112054541031, "DBScreen": 1, "KS_LUMO": -3.6339447118701096}


unique_id: e86a1acdc07460a13ca05ee399e1c809
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 0.9912456127432279, "E_LUMO": -2.454726848726523, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.1957488919391608, "E_gap": 2.741022043212638, "KS_HOMO": -4.083364531341994, "E_HOMO": -5.195748891939161, "LQual1": 0.480642692564, "E_opt_LUMO": -4.204503279195933, "LQual2": 0.40195683241, "UsedE1": 0.991207034373, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.19575699132, "KS_gap": 0.42454263255797864, "DBScreen": 1, "KS_LUMO": -3.6588218987840153}


unique_id: 84305ec8daf21dc2d3cf5428373db74f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0653495995446747, "E_LUMO": -2.4608929647126843, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5553261949265789, "E_gap": 3.0944332302138946, "KS_HOMO": -4.502982315453574, "E_HOMO": -5.555326194926579, "LQual1": 0.420940300921, "E_opt_LUMO": -4.489976595381904, "LQual2": 0.270555983737, "UsedE1": 1.06529209622, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.55583437892, "KS_gap": 0.9278596880975147, "DBScreen": 1, "KS_LUMO": -3.575122627356059}


unique_id: 24e072b29b3ef14c939c8c972ea09857
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0081169192670814, "E_LUMO": -2.9414556622793953, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0307109432110337, "E_gap": 3.0892552809316385, "KS_HOMO": -4.824836858265737, "E_HOMO": -6.030710943211034, "LQual1": 0.282910640874, "E_opt_LUMO": -5.022594023943952, "LQual2": 0.139401936753, "UsedE1": 1.0081300813, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0294599018, "KS_gap": 0.7736496649976345, "DBScreen": 1, "KS_LUMO": -4.0511871932681025}


unique_id: bf4f9e4f7b4bfe3f98c7b6b51337ee5e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 0.9580867349544633, "E_LUMO": -2.571140563370477, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2631899123905441, "E_gap": 2.692049349020067, "KS_HOMO": -4.132894068896389, "E_HOMO": -5.263189912390544, "LQual1": 0.4671921209, "E_opt_LUMO": -4.305103177436081, "LQual2": 0.369986018326, "UsedE1": 0.958268933539, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.26272912424, "KS_gap": 0.34678884714272806, "DBScreen": 1, "KS_LUMO": -3.7861052217536613}


unique_id: 364fdf5925dad713e1f2cc5047876ca9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.080986322706167, "E_LUMO": -2.89824976774446, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.009705356459108, "E_gap": 3.111455588714648, "KS_HOMO": -4.772506301800744, "E_HOMO": -6.009705356459108, "LQual1": 0.288817356279, "E_opt_LUMO": -4.928719033752941, "LQual2": 0.143709926471, "UsedE1": 1.08108108108, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.00972447326, "KS_gap": 0.7454290798090373, "DBScreen": 1, "KS_LUMO": -4.027077221991707}


unique_id: c9a2fd9b780465d4123ede5514f160dc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0350494890275286, "E_LUMO": -2.5834610293317155, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.487052389089854, "E_gap": 2.9035913597581384, "KS_HOMO": -4.3217234623344805, "E_HOMO": -5.487052389089854, "LQual1": 0.437539204897, "E_opt_LUMO": -4.452002900062325, "LQual2": 0.294280400713, "UsedE1": 1.03505843072, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.48681055156, "KS_gap": 0.6279211637160054, "DBScreen": 1, "KS_LUMO": -3.693802298618475}


unique_id: a9b87384d86780d431e2a51e4f293f22
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.9908304080554444, "E_LUMO": -2.847576290354027, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7701605989634572, "E_gap": 2.92258430860943, "KS_HOMO": -4.532814419682295, "E_HOMO": -5.770160598963457, "LQual1": 0.362727738165, "E_opt_LUMO": -4.779330190908013, "LQual2": 0.205058181011, "UsedE1": 0.991207034373, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.76890156919, "KS_gap": 0.5818670476076253, "DBScreen": 1, "KS_LUMO": -3.95094737207467}


unique_id: 24c97763fe7acf06c796af2a7ea2ed90
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0943164363435471, "E_LUMO": -2.429421789635853, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7148707185674539, "E_gap": 3.2854489289316007, "KS_HOMO": -4.53425834495827, "E_HOMO": -5.714870718567454, "LQual1": 0.378314948304, "E_opt_LUMO": -4.620554282223907, "LQual2": 0.220582022277, "UsedE1": 1.09443954104, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71507607192, "KS_gap": 0.9532656298620861, "DBScreen": 1, "KS_LUMO": -3.580992715096184}


unique_id: f38a3820ee91018dc0469f63f4ea523b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0304814818855448, "E_LUMO": -2.4115051991300334, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2024491790386946, "E_gap": 2.7909439799086613, "KS_HOMO": -4.089555503386567, "E_HOMO": -5.202449179038695, "LQual1": 0.479338285465, "E_opt_LUMO": -4.17196769715315, "LQual2": 0.398546590576, "UsedE1": 1.03075644223, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.20271580989, "KS_gap": 0.48310099791482664, "DBScreen": 1, "KS_LUMO": -3.6064545054717403}


unique_id: c843f6434658890d490800f3fa38181c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 0.9600614944143899, "E_LUMO": -2.4792384202563653, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.199075601910522, "E_gap": 2.7198371816541567, "KS_HOMO": -4.092834018836, "E_HOMO": -5.199075601910522, "LQual1": 0.479992328892, "E_opt_LUMO": -4.239014107496132, "LQual2": 0.400251667802, "UsedE1": 0.959752321981, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.19922630561, "KS_gap": 0.42108951008324613, "DBScreen": 1, "KS_LUMO": -3.671744508752754}


unique_id: 5ca887dc597f3a5ede85af899091c288
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0129075807791423, "E_LUMO": -2.54318460481943, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4501457991659663, "E_gap": 2.906961194346536, "KS_HOMO": -4.536960039709089, "E_HOMO": -5.450145799165966, "LQual1": 0.447118523244, "E_opt_LUMO": -4.437238218386824, "LQual2": 0.308295433366, "UsedE1": 1.01307189542, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.45029239766, "KS_gap": 0.8271479590993902, "DBScreen": 1, "KS_LUMO": -3.709812080609699}


unique_id: 1872e654c31437eb81b3a3fe52dc3627
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0662733760473202, "E_LUMO": -2.729217072925394, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8535468950675522, "E_gap": 3.1243298221421583, "KS_HOMO": -4.582724617030158, "E_HOMO": -5.853546895067552, "LQual1": 0.336839522607, "E_opt_LUMO": -4.787273519020232, "LQual2": 0.181730355342, "UsedE1": 1.06620808255, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85351270553, "KS_gap": 0.7605909217383084, "DBScreen": 1, "KS_LUMO": -3.82213369529185}


unique_id: 575f92e448cf63caf3bc0c4cd23893d0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.8806196529174031, "E_LUMO": -2.7415096919066855, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.263139170952627, "E_gap": 2.5216294790459415, "KS_HOMO": -4.136684605281006, "E_HOMO": -5.263139170952627, "LQual1": 0.4671921209, "E_opt_LUMO": -4.382519518035224, "LQual2": 0.369986018326, "UsedE1": 0.880681818182, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.26272912424, "KS_gap": 0.2808267502640991, "DBScreen": 1, "KS_LUMO": -3.8558578550169065}


unique_id: 9801ec9bde1a94d22e39e5c9dbd5827d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 0.8819985882553283, "E_LUMO": -2.507288353112699, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.0995405279759325, "E_gap": 2.5922521748632334, "KS_HOMO": -4.058622463804261, "E_HOMO": -5.0995405279759325, "LQual1": 0.486261531402, "E_opt_LUMO": -4.217541939720604, "LQual2": 0.442341135018, "UsedE1": 0.881934566145, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.09929078014, "KS_gap": 0.3912707394713646, "DBScreen": 1, "KS_LUMO": -3.667351724332897}


unique_id: 5a3ade874b75bba2dd4efa191d6dc73d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1048718275055762, "E_LUMO": -2.688430721451823, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.812359878082134, "E_gap": 3.123929156630311, "KS_HOMO": -4.606833523586319, "E_HOMO": -5.812359878082134, "LQual1": 0.350255903982, "E_opt_LUMO": -4.707488050576558, "LQual2": 0.193205676068, "UsedE1": 1.10516934046, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.81286549708, "KS_gap": 0.7992171978214637, "DBScreen": 1, "KS_LUMO": -3.8076163257648554}


unique_id: 77526ef57a2734cc4317a50e950028da
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 0.9546750525169045, "E_LUMO": -2.4760397169202406, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.1168225169503785, "E_gap": 2.640782800030138, "KS_HOMO": -4.074077972626123, "E_HOMO": -5.1168225169503785, "LQual1": 0.49066248049, "E_opt_LUMO": -4.162147464433474, "LQual2": 0.439222059148, "UsedE1": 0.954580446497, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.11711711712, "KS_gap": 0.44101760733523987, "DBScreen": 1, "KS_LUMO": -3.633060365290883}


unique_id: 6802642a7c4a130c14ecd0f9a1339e22
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.9254154893110353, "E_LUMO": -2.7085462680656747, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2854327269351415, "E_gap": 2.576886458869467, "KS_HOMO": -4.171496459207209, "E_HOMO": -5.2854327269351415, "LQual1": 0.46479631389, "E_opt_LUMO": -4.360017237624106, "LQual2": 0.361716486213, "UsedE1": 0.925373134328, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.28497409326, "KS_gap": 0.3528410605825676, "DBScreen": 1, "KS_LUMO": -3.818655398624641}


unique_id: 4a1ee01f9b9907212802f13b1a36ec2e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0401784759595785, "E_LUMO": -2.721090581629255, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8314515603798327, "E_gap": 3.1103609787505775, "KS_HOMO": -4.587355391879997, "E_HOMO": -5.831451560379833, "LQual1": 0.344069861704, "E_opt_LUMO": -4.791273084420254, "LQual2": 0.187851045463, "UsedE1": 1.04026845638, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83161004431, "KS_gap": 0.7558693111786234, "DBScreen": 1, "KS_LUMO": -3.831486080701374}


unique_id: a41ae5a4bea1168a466dba538e80fba7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0404288582656136, "E_LUMO": -2.865956380344528, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9437002741655078, "E_gap": 3.07774389382098, "KS_HOMO": -4.656366873515193, "E_HOMO": -5.943700274165508, "LQual1": 0.308797759442, "E_opt_LUMO": -4.903271415899894, "LQual2": 0.158881427842, "UsedE1": 1.04026845638, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.94357366771, "KS_gap": 0.6942335400131059, "DBScreen": 1, "KS_LUMO": -3.962133333502087}


unique_id: ec898ece2e725207e8f0af6e2e2145ea
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.06347850061195, "E_LUMO": -2.7464659054915046, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8225167159405373, "E_gap": 3.0760508104490327, "KS_HOMO": -4.592505127356608, "E_HOMO": -5.822516715940537, "LQual1": 0.346741932094, "E_opt_LUMO": -4.759038215328587, "LQual2": 0.190148801471, "UsedE1": 1.06346483705, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.82352941176, "KS_gap": 0.7644604667923094, "DBScreen": 1, "KS_LUMO": -3.8280446605642986}


unique_id: 8e92992bda04ca54ac10de96a04be179
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0876350061626, "E_LUMO": -2.7468170825266043, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6733011025128235, "E_gap": 2.926484019986219, "KS_HOMO": -4.5790345215655055, "E_HOMO": -5.6733011025128235, "LQual1": 0.389457485457, "E_opt_LUMO": -4.585666096350224, "LQual2": 0.232732255423, "UsedE1": 1.08771929825, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67341430499, "KS_gap": 0.706295533605521, "DBScreen": 1, "KS_LUMO": -3.8727389879599845}


unique_id: a7fe0d6e3368d2561ae3de172849fe20
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 0.9938059867696438, "E_LUMO": -2.396519887064983, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3587311734609102, "E_gap": 2.9622112863959273, "KS_HOMO": -4.348161907188817, "E_HOMO": -5.35873117346091, "LQual1": 0.467190651822, "E_opt_LUMO": -4.364925186691266, "LQual2": 0.343987955737, "UsedE1": 0.99358974359, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.35815991238, "KS_gap": 0.8610021913593124, "DBScreen": 1, "KS_LUMO": -3.4871597158295042}


unique_id: a2164bb4d392d36ebac8f07d13f67a38
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0325666345991067, "E_LUMO": -2.645089743386052, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.594762719359096, "E_gap": 2.9496729759730442, "KS_HOMO": -4.35887695788605, "E_HOMO": -5.594762719359096, "LQual1": 0.409485848951, "E_opt_LUMO": -4.562196084759989, "LQual2": 0.256919347164, "UsedE1": 1.03247293922, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.59383033419, "KS_gap": 0.6125696427150955, "DBScreen": 1, "KS_LUMO": -3.7463073151709545}


unique_id: 18b48fd0fd10d7ac4e03bcdc351b8971
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0416035910679966, "E_LUMO": -2.703026258016621, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.752943904202425, "E_gap": 3.049917646185804, "KS_HOMO": -4.573162379094813, "E_HOMO": -5.752943904202425, "LQual1": 0.367389883174, "E_opt_LUMO": -4.7113403131344285, "LQual2": 0.209471489842, "UsedE1": 1.04201680672, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75388967468, "KS_gap": 0.7828465532144664, "DBScreen": 1, "KS_LUMO": -3.790315825880347}


unique_id: 589e1732f1d660e4bd466632cde199be
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 0.919798839322084, "E_LUMO": -2.41043997641259, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 0.9972810458300501, "E_gap": 2.58684106941746, "KS_HOMO": -4.022297828984405, "E_HOMO": -4.99728104583005, "LQual1": 0.482431242502, "E_opt_LUMO": -4.077482206507966, "LQual2": 0.483598414863, "UsedE1": 0.919881305638, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 0.997586484312, "KS_gap": 0.4876709735149891, "DBScreen": 1, "KS_LUMO": -3.5346268554694156}


unique_id: 47fe837a15b48dd6736b792e72f4b0c8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.9259112040442687, "E_LUMO": -2.6998864884644718, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.266948128340573, "E_gap": 2.5670616398761013, "KS_HOMO": -4.140917746470425, "E_HOMO": -5.266948128340573, "LQual1": 0.466637401163, "E_opt_LUMO": -4.341036924296304, "LQual2": 0.368417754628, "UsedE1": 0.926064227035, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.26659856997, "KS_gap": 0.31960692142190794, "DBScreen": 1, "KS_LUMO": -3.821310825048517}


unique_id: 4be4478627f5fcb4be8b5cedb1acd69e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.9232937825222507, "E_LUMO": -2.7356343042556546, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3294564491543497, "E_gap": 2.593822144898695, "KS_HOMO": -4.375579243563394, "E_HOMO": -5.32945644915435, "LQual1": 0.469589183321, "E_opt_LUMO": -4.406162666632099, "LQual2": 0.353327990354, "UsedE1": 0.923306031273, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.32904608789, "KS_gap": 0.5746926179572505, "DBScreen": 1, "KS_LUMO": -3.800886625606143}


unique_id: 1017c00b498465193f391eb88f8510e7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.9043797155317179, "E_LUMO": -2.730025783205747, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2728671491649948, "E_gap": 2.542841365959248, "KS_HOMO": -4.141385611705166, "E_HOMO": -5.272867149164995, "LQual1": 0.466002729337, "E_opt_LUMO": -4.368487433633277, "LQual2": 0.366037627721, "UsedE1": 0.904449307075, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.27310061602, "KS_gap": 0.28664174847808566, "DBScreen": 1, "KS_LUMO": -3.8547438632270805}


unique_id: 477dd7b02acaa12d498a8b94b535d0fa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.9168605481002032, "E_LUMO": -2.7174419778871197, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2838295548006045, "E_gap": 2.5663875769134847, "KS_HOMO": -4.168803003161469, "E_HOMO": -5.2838295548006045, "LQual1": 0.464818142551, "E_opt_LUMO": -4.366969006700401, "LQual2": 0.362108327181, "UsedE1": 0.917159763314, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.28364389234, "KS_gap": 0.33391248814276553, "DBScreen": 1, "KS_LUMO": -3.8348905150187034}


unique_id: efd6efa7b524f4654e69db95a36fc1e1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.8591457466783368, "E_LUMO": -2.840929253641775, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3199157686896115, "E_gap": 2.4789865150478363, "KS_HOMO": -4.174935169726585, "E_HOMO": -5.3199157686896115, "LQual1": 0.467828568252, "E_opt_LUMO": -4.460770022011275, "LQual2": 0.35426695612, "UsedE1": 0.859320859321, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.32055378062, "KS_gap": 0.1923458027966709, "DBScreen": 1, "KS_LUMO": -3.9825893669299144}


unique_id: 51f45744c4ed64425b18eab03a51be28
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.8269321227680848, "E_LUMO": -2.684626135301187, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.0804921852904954, "E_gap": 2.3958660499893085, "KS_HOMO": -4.12611337819788, "E_HOMO": -5.080492185290495, "LQual1": 0.481243590409, "E_opt_LUMO": -4.253560062522411, "LQual2": 0.445538420798, "UsedE1": 0.826666666667, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.08013937282, "KS_gap": 0.39141855160884864, "DBScreen": 1, "KS_LUMO": -3.7346948265890316}


unique_id: d17a377d9e80fbbca1dcaf15027d85a0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.9226998795434156, "E_LUMO": -2.8303618136897057, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5111200465845513, "E_gap": 2.6807582328948456, "KS_HOMO": -4.58443152152552, "E_HOMO": -5.511120046584551, "LQual1": 0.432489769177, "E_opt_LUMO": -4.588420167041136, "LQual2": 0.286350081043, "UsedE1": 0.922619047619, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51035322777, "KS_gap": 0.6758950797434888, "DBScreen": 1, "KS_LUMO": -3.908536441782031}


unique_id: 33db5486ca7d55e380c3f462387a1332
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.8600349679343253, "E_LUMO": -2.741033803199798, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.1723795170298672, "E_gap": 2.431345713830069, "KS_HOMO": -4.157033153973406, "E_HOMO": -5.172379517029867, "LQual1": 0.484804323057, "E_opt_LUMO": -4.312344549095542, "LQual2": 0.413647559511, "UsedE1": 0.859916782247, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.17202268431, "KS_gap": 0.33678160496335385, "DBScreen": 1, "KS_LUMO": -3.820251549010052}


unique_id: e4109358cfeaa51075ecd7e7a0da4c20
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.8013729342217175, "E_LUMO": -2.774412355885488, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.1823207952379562, "E_gap": 2.407908439352468, "KS_HOMO": -4.1439409423306435, "E_HOMO": -5.182320795237956, "LQual1": 0.48309383987, "E_opt_LUMO": -4.380947861016239, "LQual2": 0.408681804858, "UsedE1": 0.801551389787, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.18207816969, "KS_gap": 0.2859976124534094, "DBScreen": 1, "KS_LUMO": -3.857943329877234}


unique_id: d14c65d5c6caf4ff2b4508eb78735241
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.019632167405689, "E_LUMO": -2.65473624238075, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.751425238238312, "E_gap": 3.096688995857562, "KS_HOMO": -4.6206327214836005, "E_HOMO": -5.751425238238312, "LQual1": 0.368176946474, "E_opt_LUMO": -4.731793070832623, "LQual2": 0.210217159761, "UsedE1": 1.01973684211, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75141242938, "KS_gap": 0.7188056644687313, "DBScreen": 1, "KS_LUMO": -3.901827057014869}


unique_id: 11bd65a8aa05b4a5fae60ca5684f4e07
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.0087450079004157, "E_LUMO": -2.5811168908093123, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6925300382681598, "E_gap": 3.1114131474588476, "KS_HOMO": -4.563812632923388, "E_HOMO": -5.69253003826816, "LQual1": 0.383949441779, "E_opt_LUMO": -4.683785030367744, "LQual2": 0.226963661955, "UsedE1": 1.00895036615, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69167803547, "KS_gap": 0.7304643511846907, "DBScreen": 1, "KS_LUMO": -3.8333482817386972}


unique_id: 59806b4657905dc499a1ef74cd9d76ce
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0336188943203979, "E_LUMO": -2.6635777604029727, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6709530282597598, "E_gap": 3.007375267856787, "KS_HOMO": -4.431586006427418, "E_HOMO": -5.67095302825976, "LQual1": 0.390146841542, "E_opt_LUMO": -4.637334133939362, "LQual2": 0.233458835826, "UsedE1": 1.03333333333, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67115902965, "KS_gap": 0.647948659419141, "DBScreen": 1, "KS_LUMO": -3.783637347008277}


unique_id: 9f029b4da407b3cbb79550b6747155aa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 0.985601133149089, "E_LUMO": -2.5335651233452836, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6561354432290045, "E_gap": 3.122570319883721, "KS_HOMO": -4.535985799796523, "E_HOMO": -5.6561354432290045, "LQual1": 0.395160790753, "E_opt_LUMO": -4.6705343100799155, "LQual2": 0.238689864737, "UsedE1": 0.985691573927, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65554072096, "KS_gap": 0.768393727861223, "DBScreen": 1, "KS_LUMO": -3.7675920719353004}


unique_id: 6567e4ea3fd15bd2df566a4b7265af45
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3391466665042344, "E_LUMO": -2.273761529279568, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.138349718917425, "E_gap": 3.864588189637857, "KS_HOMO": -4.666433740094969, "E_HOMO": -6.138349718917425, "LQual1": 0.251158864696, "E_opt_LUMO": -4.799203052413191, "LQual2": 0.117477533487, "UsedE1": 1.33909287257, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.13793103448, "KS_gap": 1.0277712930183385, "DBScreen": 1, "KS_LUMO": -3.6386624470766304}


unique_id: e102f38a6290f143cbbf9bc2697959d6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 0.9588939652559247, "E_LUMO": -2.5494021700752683, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5765821960200128, "E_gap": 3.0271800259447446, "KS_HOMO": -4.496853956108608, "E_HOMO": -5.576582196020013, "LQual1": 0.415201005189, "E_opt_LUMO": -4.617688230764088, "LQual2": 0.263518702487, "UsedE1": 0.959010054138, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57560355781, "KS_gap": 0.7817393104117483, "DBScreen": 1, "KS_LUMO": -3.71511464569686}


unique_id: 715387eb30bc1998169da4e4100107c5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 0.90728428182274, "E_LUMO": -2.8173010637793823, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6434175869667342, "E_gap": 2.826116523187352, "KS_HOMO": -4.569707323691498, "E_HOMO": -5.643417586966734, "LQual1": 0.399392354403, "E_opt_LUMO": -4.736133305143994, "LQual2": 0.243178409334, "UsedE1": 0.907095830285, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64238410596, "KS_gap": 0.6615432763841302, "DBScreen": 1, "KS_LUMO": -3.9081640473073676}


