# systems

unique_id: 9701927681af166fd5d29f97c8366de7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.2391221149143803, "E_LUMO": -2.00618219106218, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5648625213444802, "E_gap": 3.5586803302823, "KS_HOMO": -4.359837173227744, "E_HOMO": -5.56486252134448, "LQual1": 0.418135197581, "E_opt_LUMO": -4.3257404064301, "LQual2": 0.267066997164, "UsedE1": 1.23876123876, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.56565656566, "KS_gap": 1.1163933441885825, "DBScreen": 1, "KS_LUMO": -3.2434438290391614}


unique_id: 8c51ea2d91fbfbeef19dd260ce35fedc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.2282377130385385, "E_LUMO": -2.1567334314916025, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5932032455461922, "E_gap": 3.4364698140545897, "KS_HOMO": -4.457029320312141, "E_HOMO": -5.593203245546192, "LQual1": 0.409485848951, "E_opt_LUMO": -4.364965532507654, "LQual2": 0.256919347164, "UsedE1": 1.22772277228, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.59383033419, "KS_gap": 1.03369270211072, "DBScreen": 1, "KS_LUMO": -3.4233366182014207}


unique_id: c174b8f5dfa09f277db16aa7379f1bd0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3817883379570048, "E_LUMO": -2.188463265894825, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 2.5171483005160553, "E_gap": 4.32868503462123, "KS_HOMO": -5.1017859552433205, "E_HOMO": -6.517148300516055, "LQual1": 0.151251924491, "E_opt_LUMO": -5.1353599625590505, "LQual2": 0.0601348377209, "UsedE1": 1.38238573021, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.51521298174, "KS_gap": 1.5104509103106807, "DBScreen": 1, "KS_LUMO": -3.5913350449326398}


unique_id: 91cf9ad19107154281ae731fb4f7cb8d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.2190829502195584, "E_LUMO": -1.9267077777279837, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5128355597282734, "E_gap": 3.5861277820002897, "KS_HOMO": -4.322371465723957, "E_HOMO": -5.512835559728273, "LQual1": 0.432086827407, "E_opt_LUMO": -4.293752609508715, "LQual2": 0.285734837479, "UsedE1": 1.21927236971, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51219512195, "KS_gap": 1.1257091049230352, "DBScreen": 1, "KS_LUMO": -3.1966623608009215}


unique_id: 8ae2480f000adb07c124332fd1b8021b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.2530337460012788, "E_LUMO": -2.0766702406368722, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5948706437004603, "E_gap": 3.518200403063588, "KS_HOMO": -4.566673765675609, "E_HOMO": -5.59487064370046, "LQual1": 0.408840104033, "E_opt_LUMO": -4.3418368976991815, "LQual2": 0.256184484543, "UsedE1": 1.25252525253, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.59588159588, "KS_gap": 1.2251529630014595, "DBScreen": 1, "KS_LUMO": -3.3415208026741494}


unique_id: 3f8516b9cbbe69cdb5ceac8986cc67b1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.2357819776763108, "E_LUMO": -1.8914617188002012, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.6617885381186852, "E_gap": 3.770326819318484, "KS_HOMO": -4.584423316779368, "E_HOMO": -5.661788538118685, "LQual1": 0.393013277378, "E_opt_LUMO": -4.426006560442374, "LQual2": 0.23644185881, "UsedE1": 1.23629112662, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.66219839142, "KS_gap": 1.3556133841645064, "DBScreen": 1, "KS_LUMO": -3.228809932614862}


unique_id: 2f61b60f70ea0053f108433bb8064a7c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.2180564765927784, "E_LUMO": -2.2242267393155544, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5659641622513618, "E_gap": 3.3417374229358074, "KS_HOMO": -4.561033409559662, "E_HOMO": -5.565964162251362, "LQual1": 0.418135197581, "E_opt_LUMO": -4.347907685658583, "LQual2": 0.267066997164, "UsedE1": 1.21807465619, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.56565656566, "KS_gap": 1.1119687015416186, "DBScreen": 1, "KS_LUMO": -3.449064708018043}


unique_id: b581929a11d06c60ed60e47a946cb0a6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3392528761399944, "E_LUMO": -1.7740763758433786, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.66954335915284, "E_gap": 3.8954669833094613, "KS_HOMO": -4.579435422987166, "E_HOMO": -5.66954335915284, "LQual1": 0.390848827017, "E_opt_LUMO": -4.3302904830128455, "LQual2": 0.234194095543, "UsedE1": 1.33909287257, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.66890982503, "KS_gap": 1.46646041524262, "DBScreen": 1, "KS_LUMO": -3.1129750077445464}


unique_id: 23d05c8cd5fe9169c7b4e95f4bfef07b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.334538724439767, "E_LUMO": -1.8968446393661225, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 2.0632783157541326, "E_gap": 4.16643367638801, "KS_HOMO": -4.6980653637396115, "E_HOMO": -6.063278315754133, "LQual1": 0.2727485339, "E_opt_LUMO": -4.7287395913143655, "LQual2": 0.132195055543, "UsedE1": 1.33476856835, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.06322795341, "KS_gap": 1.454566664382554, "DBScreen": 1, "KS_LUMO": -3.2434986993570574}


unique_id: 8009a3d25437742bf6d8d0026eda011b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.381996196919772, "E_LUMO": -2.3447887235425924, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 2.674325620936088, "E_gap": 4.329536897393496, "KS_HOMO": -5.25391959596832, "E_HOMO": -6.674325620936088, "LQual1": 0.114301441646, "E_opt_LUMO": -5.292329424016316, "LQual2": 0.0427708620354, "UsedE1": 1.38238573021, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.6724137931, "KS_gap": 1.5002328749585998, "DBScreen": 1, "KS_LUMO": -3.75368672100972}


unique_id: 20fc90cd4651498ba309262533d6dc45
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.1931269367587447, "E_LUMO": -2.096742251233991, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.3600659178355272, "E_gap": 3.2633236666015364, "KS_HOMO": -4.348643320989686, "E_HOMO": -5.360065917835527, "LQual1": 0.467043942789, "E_opt_LUMO": -4.1669389810767825, "LQual2": 0.343503286955, "UsedE1": 1.19345524543, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.35964912281, "KS_gap": 1.0264215487445099, "DBScreen": 1, "KS_LUMO": -3.3222217722451766}


unique_id: 99a2de6602a6fd1d4d28640588739fb0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3581078639879252, "E_LUMO": -2.1133097290367004, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 2.134122413644377, "E_gap": 4.020812684607677, "KS_HOMO": -4.798404591203995, "E_HOMO": -6.134122413644377, "LQual1": 0.252230734895, "E_opt_LUMO": -4.776014549656452, "LQual2": 0.118182304011, "UsedE1": 1.35815991238, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.13425129088, "KS_gap": 1.306776105537724, "DBScreen": 1, "KS_LUMO": -3.4916284856662707}


unique_id: 31f37739b7c7e396e9453daa926c30c1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3323799560397447, "E_LUMO": -2.0550217028335283, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 2.219996800057288, "E_gap": 4.16497509722376, "KS_HOMO": -4.855207807635812, "E_HOMO": -6.219996800057288, "LQual1": 0.228635602637, "E_opt_LUMO": -4.887616844017543, "LQual2": 0.103070404737, "UsedE1": 1.33190118153, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.21824686941, "KS_gap": 1.4474657462203595, "DBScreen": 1, "KS_LUMO": -3.407742061415452}


unique_id: 40c85658ca7f413d2f6a8b4435c7ce03
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.2696624322409207, "E_LUMO": -2.277006083876927, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 2.3219442490853908, "E_gap": 4.044938165208464, "KS_HOMO": -5.0427071028186345, "E_HOMO": -6.321944249085391, "LQual1": 0.200072559221, "E_opt_LUMO": -5.05228181684447, "LQual2": 0.0861602795354, "UsedE1": 1.26919140225, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.32209737828, "KS_gap": 1.3847409712219614, "DBScreen": 1, "KS_LUMO": -3.657966131596673}


unique_id: 76d9e64b4f072812899f116a95fde39d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3625566276720065, "E_LUMO": -2.2125902848048327, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 2.3481774563761064, "E_gap": 4.135587171571274, "KS_HOMO": -5.083666096095578, "E_HOMO": -6.348177456376106, "LQual1": 0.19295136728, "E_opt_LUMO": -4.9856208287041, "LQual2": 0.0821599370354, "UsedE1": 1.36263736264, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.34848484848, "KS_gap": 1.4972342733604962, "DBScreen": 1, "KS_LUMO": -3.5864318227350815}


unique_id: 3a30b979267398a047e2315117db6774
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2082778967215972, "E_LUMO": -2.3011723558539643, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 2.2055537564921224, "E_gap": 3.904381400638158, "KS_HOMO": -4.8771751798934515, "E_HOMO": -6.205553756492122, "LQual1": 0.231903241858, "E_opt_LUMO": -4.997275859770525, "LQual2": 0.10510453381, "UsedE1": 1.20857699805, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.20640569395, "KS_gap": 1.25692676535179, "DBScreen": 1, "KS_LUMO": -3.6202484145416616}


unique_id: e49ccf6f33b17f9949862bc57495f7d5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.229271607706096, "E_LUMO": -1.997517372325774, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.9339821265880346, "E_gap": 3.9364647542622606, "KS_HOMO": -4.653254661256476, "E_HOMO": -5.933982126588035, "LQual1": 0.311693629679, "E_opt_LUMO": -4.704710518881939, "LQual2": 0.161125497277, "UsedE1": 1.2289395441, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9344773791, "KS_gap": 1.3422931899417683, "DBScreen": 1, "KS_LUMO": -3.3109614713147075}


unique_id: 34feeff7a55aea50ca3149efcd861dcc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2143019991046913, "E_LUMO": -2.4446026557536698, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 2.362982337657286, "E_gap": 3.918379681903616, "KS_HOMO": -5.026725931268026, "E_HOMO": -6.362982337657286, "LQual1": 0.189608825474, "E_opt_LUMO": -5.1486803385525945, "LQual2": 0.0802779301403, "UsedE1": 1.21449559256, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.3619047619, "KS_gap": 1.2756487260259441, "DBScreen": 1, "KS_LUMO": -3.751077205242082}


unique_id: f29c8e9904a062743c32a72122f8a923
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.333172933938613, "E_LUMO": -1.9308944523000946, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.7801088339870148, "E_gap": 3.84921438168692, "KS_HOMO": -4.714624477791582, "E_HOMO": -5.780108833987015, "LQual1": 0.359598238384, "E_opt_LUMO": -4.446935900048402, "LQual2": 0.202129009802, "UsedE1": 1.33333333333, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77905308465, "KS_gap": 1.4538667904642533, "DBScreen": 1, "KS_LUMO": -3.2607576873273287}


unique_id: 592d65e5479dfc0470257bd812ff940d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.197370891871742, "E_LUMO": -2.0344180582653735, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.2270926312928623, "E_gap": 3.192674573027489, "KS_HOMO": -4.163740145678796, "E_HOMO": -5.227092631292862, "LQual1": 0.474661516819, "E_opt_LUMO": -4.02972173942112, "LQual2": 0.387002252826, "UsedE1": 1.19691119691, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.22650840752, "KS_gap": 0.8700657887609786, "DBScreen": 1, "KS_LUMO": -3.2936743569178173}


unique_id: d6dea70f37e278310a86cea27dbceef0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.31997145871253, "E_LUMO": -1.9123865903642354, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.9779854452799555, "E_gap": 4.06559885491572, "KS_HOMO": -4.689159165133793, "E_HOMO": -5.9779854452799555, "LQual1": 0.298475456737, "E_opt_LUMO": -4.6580139865674255, "LQual2": 0.150922670463, "UsedE1": 1.32055378062, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.97767145136, "KS_gap": 1.4414215460294213, "DBScreen": 1, "KS_LUMO": -3.2477376191043716}


unique_id: d412cddc925b68979d67ee3f3ecb176e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3794677426336648, "E_LUMO": -2.1780170195210076, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 2.4228537011945264, "E_gap": 4.244836681673519, "KS_HOMO": -5.046524680899445, "E_HOMO": -6.422853701194526, "LQual1": 0.174698160008, "E_opt_LUMO": -5.043385958560862, "LQual2": 0.0721334338096, "UsedE1": 1.37931034483, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.421875, "KS_gap": 1.5101217690856572, "DBScreen": 1, "KS_LUMO": -3.536402911813788}


unique_id: a83bd092fc0398ee3d59b6dda5ecb889
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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