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parameters.toml
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parameters.toml
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[default]
d4 = ["bj-eeq-atm"]
[default.parameter]
d4.bj-eeq-two = { s6=1.0, s9=0.0, alp=16.0, damping="bj", mbd="none" }
d4.bj-eeq-atm = { s6=1.0, s9=1.0, alp=16.0, damping="bj", mbd="approx-atm" }
d4.bj-eeq-mbd = { s6=1.0, s9=1.0, alp=16.0, damping="bj", mbd="rpa-like" }
[parameter.am05]
reference.doi = ["10.1103/PhysRevB.72.085108", "10.1063/1.2835596"]
d4.bj-eeq-atm = { s8=1.71885838, a1=0.47901431, a2=5.96771581 }
[parameter.b1b95]
reference.doi = ["10.1063/1.470829"]
d4.bj-eeq-atm = { s8=1.27701162, a1=0.40554715, a2=4.63323074, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.19549420, a1=0.39241474, a2=4.60397611, doi="10.1063/1.5090222" }
[parameter.b1lyp]
d4.bj-eeq-atm = { s8=1.98553711, a1=0.39309040, a2=4.55465145, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.94609514, a1=0.38643351, a2=4.54135968, doi="10.1063/1.5090222" }
[parameter.b1p]
d4.bj-eeq-atm = { s8=3.36115015, a1=0.48665293, a2=5.05219572, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=3.38693011, a1=0.48478615, a2=5.04361224, doi="10.1063/1.5090222" }
[parameter.b1pw]
d4.bj-eeq-atm = { s8=3.02227550, a1=0.47396846, a2=4.49845309, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.98402204, a1=0.46862950, a2=4.48637849, doi="10.1063/1.5090222" }
[parameter.b2gpplyp]
reference.doi = ["10.1021/jp801805p"]
d4.bj-eeq-atm = { s6=0.5600, s8=0.94633372, a1=0.42907301, a2=5.18802602, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.5600, s8=1.00494214, a1=0.42447353, a2=5.19461329, doi="10.1063/1.5090222" }
[parameter.b2plyp]
reference.doi = ["10.1063/1.2148954"]
d4.bj-eeq-atm = { s6=0.6400, s8=1.16888646, a1=0.44154604, a2=4.73114642, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.6400, s8=1.15117773, a1=0.42666167, a2=4.73635790, doi="10.1063/1.5090222" }
[parameter.b3lyp]
reference.doi = ["10.1063/1.464913", "10.1021/j100096a001"]
d4.bj-eeq-atm = { s8=2.02929367, a1=0.40868035, a2=4.53807137, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.00246246, a1=0.40276191, a2=4.52778320, doi="10.1063/1.5090222" }
[parameter.b3p]
reference.doi = ["10.1063/1.464913", "10.1103/PhysRevA.38.3098", "10.1103/PhysRevB.33.8822", "10.1103/PhysRevB.34.7406"]
d4.bj-eeq-atm = { s8=3.08822155, a1=0.47324238, a2=4.98682134, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=3.14456298, a1=0.47187947, a2=4.98624258, doi="10.1063/1.5090222" }
[parameter.b3pw]
reference.doi = ["10.1063/1.464913"]
d4.bj-eeq-atm = { s8=2.88364295, a1=0.46990860, a2=4.51641422, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.85656268, a1=0.46491801, a2=4.50601452, doi="10.1063/1.5090222" }
[parameter.b97]
d4.bj-eeq-atm = { s8=0.87854260, a1=0.29319126, a2=4.51647719, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=0.81171211, a1=0.28461283, a2=4.48691468, doi="10.1063/1.5090222" }
[parameter.bhlyp]
reference.doi = ["10.1063/1.464304"]
d4.bj-eeq-atm = { s8=1.65281646, a1=0.27263660, a2=5.48634586, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.68082973, a1=0.26835837, a2=5.48847218, doi="10.1063/1.5090222" }
[parameter.blyp]
reference.doi = ["10.1103/PhysRevA.38.3098", "10.1103/PhysRevB.37.785", "10.1016/0009-2614(89)87234-3"]
d4.bj-eeq-atm = { s8=2.34076671, a1=0.44488865, a2=4.09330090, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.33971306, a1=0.44733688, a2=4.06583931, doi="10.1063/1.5090222" }
[parameter.bpbe]
reference.doi = ["10.1103/PhysRevA.38.3098", "10.1103/PhysRevLett.77.3865"]
d4.bj-eeq-atm = { s8=3.64405246, a1=0.52905620, a2=4.11311891, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=3.65322996, a1=0.49933501, a2=4.24294852, doi="10.1063/1.5090222" }
[parameter.bp]
reference.doi = ["10.1103/PhysRevA.38.3098", "10.1103/PhysRevB.33.8822", "10.1103/PhysRevB.34.7406"]
d4.bj-eeq-atm = { s8=3.35497927, a1=0.43645861, a2=4.92406854, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=3.33728176, a1=0.43220330, a2=4.91443061, doi="10.1063/1.5090222" }
[parameter.bpw]
d4.bj-eeq-atm = { s8=3.24571506, a1=0.50050454, a2=4.12346483, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=3.23137432, a1=0.49955226, a2=4.10411084, doi="10.1063/1.5090222" }
[parameter.camb3lyp]
reference.doi = ["10.1016/j.cplett.2004.06.011"]
d4.bj-eeq-atm = { s8=1.66041301, a1=0.40267156, a2=5.17432195, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.74407961, a1=0.40137870, a2=5.18731225, doi="10.1063/1.5090222" }
[parameter.camqtp01]
reference.doi = ["10.1063/1.4955497"]
d4.bj-eeq-atm = { s8=1.156, a1=0.461, a2=6.375, doi="10.1021/acs.jctc.3c00717" }
[parameter.dodblyp]
d4.bj-eeq-atm = { s6=0.4700, s8=1.31146043, a1=0.43407294, a2=4.27914360, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.4700, s8=1.17809956, a1=0.40252428, a2=4.25096555, doi="10.1063/1.5090222" }
[parameter.dodpbeb95]
d4.bj-eeq-atm = { s6=0.5600, s8=0.01574635, a1=0.43745720, a2=3.69180763, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.5400, s8=-0.15702803, a1=0.30629389, a2=3.69170956, doi="10.1063/1.5090222" }
[parameter.dodpbe]
d4.bj-eeq-atm = { s6=0.4800, s8=0.92051454, a1=0.43037052, a2=4.38067238, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.4800, s8=0.83908332, a1=0.40655901, a2=4.33601239, doi="10.1063/1.5090222" }
[parameter.dodpbep86]
d4.bj-eeq-atm = { s6=0.4600, s8=0.71405681, a1=0.42408665, a2=4.52884439, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.4600, s8=0.68309910, a1=0.40600975, a2=4.50011772, doi="10.1063/1.5090222" }
[parameter.dodsvwn]
d4.bj-eeq-atm = { s6=0.4200, s8=0.94500207, a1=0.47449026, a2=5.05316093, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.4200, s8=1.01890345, a1=0.46167459, a2=5.11121382, doi="10.1063/1.5090222" }
[parameter.dsdblyp]
d4.bj-eeq-atm = { s6=0.5400, s8=0.63018237, a1=0.47591835, a2=4.73713781, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.5400, s8=0.65438817, a1=0.46549574, a2=4.73449899, doi="10.1063/1.5090222" }
[parameter.dsdpbeb95]
d4.bj-eeq-atm = { s6=0.5400, s8=-0.14668670, a1=0.46394587, a2=3.64913860, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.5400, s8=-0.24336862, a1=0.32697409, a2=3.69767540, doi="10.1063/1.5090222" }
[parameter.dsdpbe]
d4.bj-eeq-atm = { s6=0.4500, s8=0.70584116, a1=0.45787085, a2=4.44566742, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.4500, s8=0.66116783, a1=0.43565915, a2=4.41110670, doi="10.1063/1.5090222" }
[parameter.dsdpbep86]
d4.bj-eeq-atm = { s6=0.4700, s8=0.37586675, a1=0.53698768, a2=5.13022435, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.4700, s8=0.51157821, a1=0.53889789, a2=5.18645943, doi="10.1063/1.5090222" }
[parameter.dsdsvwn]
d4.bj-eeq-atm = { s6=0.4100, s8=0.72914436, a1=0.51347412, a2=5.11858541, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.4100, s8=0.90084457, a1=0.51106529, a2=5.22490148, doi="10.1063/1.5090222" }
[parameter.glyp]
d4.bj-eeq-atm = { s8=4.23798924, a1=0.38426465, a2=4.38412863, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=3.83861584, a1=0.36343954, a2=4.32875183, doi="10.1063/1.5090222" }
[parameter.hf]
d4.bj-eeq-atm = { s8=1.61679827, a1=0.44959224, a2=3.35743605, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.46001146, a1=0.43186901, a2=3.34116014, doi="10.1063/1.5090222" }
[parameter.hse03]
reference.doi = ["10.1063/1.1564060", "10.1063/1.2204597"]
d4.bj-eeq-atm = { s8=1.19812280, a1=0.38662939, a2=5.22925796 }
[parameter.hse06]
reference.doi = ["10.1063/1.1564060", "10.1063/1.2204597", "10.1063/1.2404663"]
d4.bj-eeq-atm = { s8=1.19528249, a1=0.38663183, a2=5.19133469 }
[parameter.hse12]
reference.doi = ["10.1063/1.4722993"]
d4.bj-eeq-atm = { s8=1.23500792, a1=0.39226921, a2=5.22036266 }
[parameter.hse12s]
reference.doi = ["10.1063/1.4722993"]
d4.bj-eeq-atm = { s8=1.23767762, a1=0.39989137, a2=5.34809245 }
[parameter.hsesol]
reference.doi = ["10.1063/1.3524336"]
d4.bj-eeq-atm = { s8=1.82207807, a1=0.45646268, a2=5.59662251 }
[parameter.lb94]
d4.bj-eeq-atm = { s8=2.59538499, a1=0.42088944, a2=3.28193223, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.36461524, a1=0.41518379, a2=3.19365471, doi="10.1063/1.5090222" }
[parameter.lcblyp]
reference.doi = ["10.1063/1.1688752"]
d4.bj-eeq-atm = { s8=1.60344180, a1=0.45769839, a2=7.86924893, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.40109962, a1=0.47867438, a2=8.01038424, doi="10.1063/1.5090222" }
[parameter.lcwpbe]
reference.doi = ["10.1063/1.2954017", "10.1021/ct800530u"]
d4.bj-eeq-atm = { s8=1.170, a1=0.378, a2=4.816, doi="10.1021/acs.jctc.3c00717" }
[parameter.lcwpbeh]
reference.doi = ["10.1063/1.3073302"]
d4.bj-eeq-atm = { s8=1.318, a1=0.386, a2=5.010, doi="10.1021/acs.jctc.3c00717" }
[parameter.lh07ssvwn]
reference.doi = ["10.1016/j.cplett.2007.04.020"]
d4.bj-eeq-atm = { s8=3.16675531, a1=0.35965552, a2=4.31947614, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.92498406, a1=0.34173988, a2=4.28404951, doi="10.1063/1.5090222" }
[parameter.lh07tsvwn]
reference.doi = ["10.1063/1.2429058"]
d4.bj-eeq-atm = { s8=2.09333001, a1=0.35025189, a2=4.34166515, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.95389300, a1=0.33511515, a2=4.31853958, doi="10.1063/1.5090222" }
[parameter.lh12ctssifpw92]
reference.doi = ["10.1063/1.3672080"]
d4.bj-eeq-atm = { s8=2.68467610, a1=0.34190416, a2=3.91039666, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.41356607, a1=0.31391316, a2=3.88935769, doi="10.1063/1.5090222" }
[parameter.lh12ctssirpw92]
reference.doi = ["10.1063/1.3672080"]
d4.bj-eeq-atm = { s8=2.48973402, a1=0.34026075, a2=3.96948081, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.24917162, a1=0.31446575, a2=3.95070925, doi="10.1063/1.5090222" }
[parameter.lh14tcalpbe]
reference.doi = ["10.1063/1.4901238"]
d4.bj-eeq-atm = { s8=1.28130770, a1=0.38822021, a2=4.92501211, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.27677253, a1=0.38128670, a2=4.91698883, doi="10.1063/1.5090222" }
[parameter.lh20t]
reference.doi = ["10.1021/acs.jctc.0c00498"]
d4.bj-eeq-atm = { s8=0.113, a1=0.479, a2=4.635, doi="10.1021/acs.jctc.0c00498" }
[parameter.m06]
reference.doi = ["10.1007/s00214-007-0310-x"]
d4.bj-eeq-atm = { s8=0.16366729, a1=0.53456413, a2=6.06192174, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=0.22948274, a1=0.52927285, a2=6.06516782, doi="10.1063/1.5090222" }
[parameter.m06l]
reference.doi = ["10.1063/1.2370993"]
d4.bj-eeq-atm = { s8=0.59493760, a1=0.71422359, a2=6.35314182, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=0.40077779, a1=0.69611405, a2=6.29092087, doi="10.1063/1.5090222" }
[parameter.mn12sx]
reference.doi = ["10.1039/C2CP42576A"]
d4.bj-eeq-atm = { s8=0.85964873, a1=0.62662681, a2=5.62088906 }
[parameter.mpw1b95]
reference.doi = ["10.1021/jp048147q"]
d4.bj-eeq-atm = { s8=0.50093024, a1=0.41585097, a2=4.99154869, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=0.53791835, a1=0.41016913, a2=4.99284176, doi="10.1063/1.5090222" }
[parameter.mpw1lyp]
d4.bj-eeq-atm = { s8=1.15591153, a1=0.25603493, a2=5.32083895, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.19986100, a1=0.25502469, a2=5.32301304, doi="10.1063/1.5090222" }
[parameter.mpw1pw]
d4.bj-eeq-atm = { s8=1.80841716, a1=0.42961819, a2=4.68892341, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.80656973, a1=0.42456967, a2=4.68132317, doi="10.1063/1.5090222" }
[parameter.mpw2plyp]
d4.bj-eeq-atm = { s6=0.7500, s8=0.45788846, a1=0.42997704, a2=5.07650682, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.7500, s8=0.61161179, a1=0.43748316, a2=5.12540364, doi="10.1063/1.5090222" }
[parameter.mpwb1k]
reference.doi = ["10.1021/jp048147q"]
d4.bj-eeq-atm = { s8=0.57338313, a1=0.44687975, a2=5.21266777, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=0.62221146, a1=0.44216745, a2=5.21324659, doi="10.1063/1.5090222" }
[parameter.mpwlyp]
d4.bj-eeq-atm = { s8=1.25842942, a1=0.25773894, a2=5.02319542, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.18243337, a1=0.38968985, a2=4.30835285, doi="10.1063/1.5090222" }
[parameter.mpwpw]
d4.bj-eeq-atm = { s8=1.82596836, a1=0.34526745, a2=4.84620734, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.79674014, a1=0.33870479, a2=4.83442213, doi="10.1063/1.5090222" }
[parameter.o3lyp]
d4.bj-eeq-atm = { s8=1.75762508, a1=0.10348980, a2=6.16233282, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.77793802, a1=0.09961745, a2=6.16089304, doi="10.1063/1.5090222" }
[parameter.olyp]
d4.bj-eeq-atm = { s8=2.74836820, a1=0.60184498, a2=2.53292167, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.58717041, a1=0.59759271, a2=2.48760353, doi="10.1063/1.5090222" }
[parameter.opbe]
d4.bj-eeq-atm = { s8=3.06917417, a1=0.68267534, a2=2.22849018, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=2.93544102, a1=0.67903933, a2=2.19810071, doi="10.1063/1.5090222" }
[parameter.pbe0_2]
d4.bj-eeq-atm = { s6=0.5000, s8=0.64299082, a1=0.76542115, a2=5.78578675, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.5000, s8=0.98834859, a1=0.77911062, a2=5.90389569, doi="10.1063/1.5090222" }
[parameter.pbe0]
reference.doi = ["10.1063/1.478522", "10.1063/1.478401"]
d4.bj-eeq-atm = { s8=1.20065498, a1=0.40085597, a2=5.02928789, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.26829475, a1=0.39907098, a2=5.03951304, doi="10.1063/1.5090222" }
[parameter.pbe0_dh]
d4.bj-eeq-atm = { s6=0.8750, s8=0.96811578, a1=0.47592488, a2=5.08622873, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.8750, s8=1.19306002, a1=0.46106784, a2=5.25210480, doi="10.1063/1.5090222" }
[parameter.pbe]
reference.doi = ["10.1103/PhysRevLett.77.3865"]
d4.bj-eeq-atm = { s8=0.95948085, a1=0.38574991, a2=4.80688534, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=0.99924614, a1=0.38142528, a2=4.81839284, doi="10.1063/1.5090222" }
[parameter.pbesol]
reference.doi = ["10.1063/1.3691197"]
d4.bj-eeq-atm = { s8=1.71885698, a1=0.47901421, a2=5.96771589 }
[parameter.pw1pw]
d4.bj-eeq-atm = { s8=0.96850170, a1=0.42427511, a2=5.02060636, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.09759050, a1=0.42759830, a2=5.04559572, doi="10.1063/1.5090222" }
[parameter.pw6b95]
reference.doi = ["10.1021/jp050536c"]
d4.bj-eeq-atm = { s8=-0.31926054, a1=0.04142919, a2=5.84655608, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=-0.31629935, a1=0.03999357, a2=5.83690254, doi="10.1063/1.5090222" }
[parameter.pw86pbe]
d4.bj-eeq-atm = { s8=1.21362856, a1=0.40510366, a2=4.66737724, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.22842987, a1=0.39998824, a2=4.66739111, doi="10.1063/1.5090222" }
[parameter.pw91]
d4.bj-eeq-atm = { s8=0.77283111, a1=0.39581542, a2=4.93405761, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=0.81406882, a1=0.34094706, a2=5.18568823, doi="10.1063/1.5090222" }
[parameter.pwp1]
d4.bj-eeq-atm = { s8=0.60492565, a1=0.46855837, a2=5.76921413, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=0.95936222, a1=0.48552982, a2=5.84956411, doi="10.1063/1.5090222" }
[parameter.pwpb95]
reference.doi = ["10.1021/ct100466k"]
d4.bj-eeq-atm = { s6=0.8200, s8=-0.34639127, a1=0.41080636, a2=3.83878274, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.8200, s8=-0.46453780, a1=0.29884136, a2=3.87641255, doi="10.1063/1.5090222" }
[parameter.pwp]
d4.bj-eeq-atm = { s8=0.32801227, a1=0.35874687, a2=6.05861168, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=0.66056055, a1=0.37768052, a2=6.14787138, doi="10.1063/1.5090222" }
[parameter.revpbe0]
d4.bj-eeq-atm = { s8=1.57185414, a1=0.38705966, a2=4.11028876, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.47198256, a1=0.37471756, a2=4.08904369, doi="10.1063/1.5090222" }
[parameter.revpbe0dh]
d4.bj-eeq-atm = { s6=0.8750, s8=1.24456037, a1=0.36730560, a2=4.71126482, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s6=0.8750, s8=1.22494188, a1=0.35904781, a2=4.70216012, doi="10.1063/1.5090222" }
[parameter.revpbe38]
d4.bj-eeq-atm = { s8=1.66597472, a1=0.39476833, a2=4.39026628, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.60423529, a1=0.38938475, a2=4.35557832, doi="10.1063/1.5090222" }
[parameter.revpbe]
reference.doi = ["10.1103/PhysRevLett.80.890"]
d4.bj-eeq-atm = { s8=1.74676530, a1=0.53634900, a2=3.07261485, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.62543693, a1=0.54031831, a2=2.97965648, doi="10.1063/1.5090222" }
[parameter.revtpss0]
d4.bj-eeq-atm = { s8=1.54664499, a1=0.45890964, a2=4.78426405, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.55321888, a1=0.45355319, a2=4.77588598, doi="10.1063/1.5090222" }
[parameter.revtpss]
reference.doi = ["10.1103/PhysRevLett.103.026403"]
d4.bj-eeq-atm = { s8=1.53089454, a1=0.44880597, a2=4.64042317, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.51858035, a1=0.44243222, a2=4.62881620, doi="10.1063/1.5090222" }
[parameter.revtpssh]
d4.bj-eeq-atm = { s8=1.52740307, a1=0.45161957, a2=4.70779483, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.52542064, a1=0.44570207, a2=4.69883717, doi="10.1063/1.5090222" }
[parameter.rpbe]
reference.doi = ["10.1103/PhysRevB.59.7413"]
d4.bj-eeq-atm = { s8=1.31183787, a1=0.46169493, a2=3.15711757, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.11793696, a1=0.44632488, a2=3.08890917, doi="10.1063/1.5090222" }
[parameter.rpw86pbe]
reference.doi = ["10.1103/PhysRevLett.77.3865", "10.1021/ct900365q"]
d4.bj-eeq-atm = { s8=1.12624034, a1=0.38151218, a2=4.75480472, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.13795871, a1=0.37636536, a2=4.75236384, doi="10.1063/1.5090222" }
[parameter.scan]
reference.doi = ["10.1103/PhysRevLett.115.036402"]
d4.bj-eeq-atm = { s8=1.46126056, a1=0.62930855, a2=6.31284039, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.75408315, a1=0.63571334, a2=6.35690748, doi="10.1063/1.5090222" }
[parameter.rscan]
reference.doi = ["10.1063/1.5094646"]
d4.bj-eeq-atm = { s8=0.87728975, a1=0.49116966, a2=5.75859346, doi="10.1063/5.0041008" }
[parameter.r2scan]
reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077"]
d4.bj-eeq-atm = { s8=0.60187490, a1=0.51559235, a2=5.77342911, doi="10.1063/5.0041008" }
[parameter.r2scanh]
reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077", "10.1063/5.0086040"]
d4.bj-eeq-atm = { s8=0.8324, a1=0.4944, a2=5.9019, doi="10.1063/5.0086040" }
[parameter.r2scan0]
reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077", "10.1063/5.0086040"]
d4.bj-eeq-atm = { s8=0.8992, a1=0.4778, a2=5.8779, doi="10.1063/5.0086040" }
[parameter.r2scan50]
reference.doi = ["10.1021/acs.jpclett.0c02405", "10.1021/acs.jpclett.0c03077", "10.1063/5.0086040"]
d4.bj-eeq-atm = { s8=1.0471, a1=0.4574, a2=5.8969, doi="10.1063/5.0086040" }
[parameter.r2scan-3c]
reference.doi = ["10.1063/5.0040021"]
d4.bj-eeq-atm = { s8=0.00, a1=0.42, a2=5.65, s9=2.0, doi="10.1063/5.0040021" }
[parameter.tpss0]
d4.bj-eeq-atm = { s8=1.62438102, a1=0.40329022, a2=4.80537871, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.66752698, a1=0.40074746, a2=4.80927196, doi="10.1063/1.5090222" }
[parameter.tpss]
reference.doi = ["10.1103/PhysRevLett.91.146401"]
d4.bj-eeq-atm = { s8=1.76596355, a1=0.42822303, a2=4.54257102, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.91130849, a1=0.43332851, a2=4.56986797, doi="10.1063/1.5090222" }
[parameter.tpssh]
d4.bj-eeq-atm = { s8=1.85897750, a1=0.44286966, a2=4.60230534, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.88783525, a1=0.43968167, a2=4.60342700, doi="10.1063/1.5090222" }
[parameter.b97d]
reference.doi = ["10.1002/jcc.20495"]
d4.bj-eeq-atm = { s8=1.69460052, a1=0.28904684, a2=4.13407323 }
[parameter.wb97]
reference.doi = ["10.1063/1.2834918"]
d4.bj-eeq-atm = { s8=6.55792598, a1=0.76666802, a2=8.36027334, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=7.11022468, a1=0.76423345, a2=8.44559334, doi="10.1063/1.5090222" }
[parameter.wb97x]
reference.doi = ["10.1063/1.2834918"]
d4.bj-eeq-atm = { s8=-0.07519516, a1=0.45094893, a2=6.78425255, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=0.38815338, a1=0.47448629, a2=6.91367384, doi="10.1063/1.5090222" }
[parameter.wb97x-rev]
reference.doi = ["10.1063/1.4952647"]
d4.bj-eeq-atm = { s8=0.4485, a1=0.3306, a2=4.279, doi="10.1063/5.0133026" }
[parameter.wb97x-3c]
reference.doi = ["10.1063/5.0133026"]
d4.bj-eeq-atm = { s8=0.0, a1=0.2464, a2=4.737, doi="10.1063/5.0133026" }
[parameter.b97m]
reference.doi = ["10.1063/1.4907719"]
d4.bj-eeq-atm = { s8=0.6633, a1=0.4288, a2=3.9935, doi="10.1002/jcc.26411" }
[parameter.wb97m]
reference.doi = ["10.1063/1.4952647"]
d4.bj-eeq-atm = { s8=0.7761, a1=0.7514, a2=2.7099, doi="10.1002/jcc.26411" }
[parameter.wb97m-rev]
reference.doi = ["10.1063/1.4952647"]
d4.bj-eeq-atm = { s8=0.842, a1=0.359, a2=4.668 , doi="10.1021/acs.jctc.3c00717" }
[parameter.x3lyp]
d4.bj-eeq-atm = { s8=1.54701429, a1=0.20318443, a2=5.61852648, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.55067492, a1=0.19818545, a2=5.61262748, doi="10.1063/1.5090222" }
[parameter.xlyp]
d4.bj-eeq-atm = { s8=1.62972054, a1=0.11268673, a2=5.40786417, doi="10.1063/1.5090222" }
d4.bj-eeq-mbd = { s8=1.51577878, a1=0.10026585, a2=5.37506460, doi="10.1063/1.5090222" }
[parameter.revdsdpbep86]
reference.doi = ["10.1021/acs.jpca.9b03157"]
d4.bj-eeq-atm = { s6=0.5132, s8=0.0, a1=0.44, a2=3.60, doi="10.1021/acs.jpca.9b03157" }
[parameter.revdsdpbe]
reference.doi = ["10.1021/acs.jpca.9b03157"]
d4.bj-eeq-atm = { s6=0.6706, s8=0.0, a1=0.40, a2=3.60, doi="10.1021/acs.jpca.9b03157" }
[parameter.revdsdblyp]
reference.doi = ["10.1021/acs.jpca.9b03157"]
d4.bj-eeq-atm = { s6=0.6141, s8=0.0, a1=0.38, a2=3.52, doi="10.1021/acs.jpca.9b03157" }
[parameter.revdodpbep86]
reference.doi = ["10.1021/acs.jpca.9b03157"]
d4.bj-eeq-atm = { s6=0.5552, s8=0.0, a1=0.44, a2=3.60, doi="10.1021/acs.jpca.9b03157" }
[parameter.dftb_3ob]
d4.bj-eeq-two = { s8=0.4727337, a1=0.5467502, a2=4.4955068, doi="10.1063/1.5143190" }
d4.bj-eeq-atm = { s8=0.6635015, a1=0.5523240, a2=4.3537076, doi="10.1063/1.5143190" }
[parameter.dftb_matsci]
d4.bj-eeq-two = { s8=2.7711819, a1=0.4681712, a2=5.2918629, doi="10.1063/1.5143190" }
d4.bj-eeq-atm = { s8=3.3157614, a1=0.4826330, a2=5.3811976, doi="10.1063/1.5143190" }
[parameter.dftb_mio]
d4.bj-eeq-two = { s8=1.1948145, a1=0.6074567, a2=4.9336133, doi="10.1063/1.5143190" }
d4.bj-eeq-atm = { s8=1.2916225, a1=0.5965326, a2=4.8778602, doi="10.1063/1.5143190" }
[parameter.dftb_ob2]
d4.bj-eeq-two = { s8=2.7611320, a1=0.6037249, a2=5.3900004, doi="10.1063/1.5143190" }
d4.bj-eeq-atm = { s8=2.9692689, a1=0.6068916, a2=5.4476789, doi="10.1063/1.5143190" }
[parameter.dftb_pbc]
d4.bj-eeq-two = { s8=1.7303734, a1=0.5546548, a2=4.7973454, doi="10.1063/1.5143190" }
d4.bj-eeq-atm = { s8=2.1667394, a1=0.5646391, a2=4.9576353, doi="10.1063/1.5143190" }
[parameter.wr2scan]
reference.doi = ["10.1063/5.0174988"]
d4.bj-eeq-atm = { s6=1.0000, s8=1.0000, a1=0.3834, a2=5.7889, doi="10.1063/5.0174988" }
[parameter.r2scan0-dh]
reference.doi = ["10.1063/5.0174988"]
d4.bj-eeq-atm = { s6=0.9424, s8=0.3856, a1=0.4271, a2=5.8565, doi="10.1063/5.0174988" }
[parameter.r2scan-cidh]
reference.doi = ["10.1063/5.0174988"]
d4.bj-eeq-atm = { s6=0.8666, s8=0.5336, a1=0.4171, a2=5.8565, doi="10.1063/5.0174988" }
[parameter.r2scan-qidh]
reference.doi = ["10.1063/5.0174988"]
d4.bj-eeq-atm = { s6=0.7867, s8=0.2955, a1=0.4001, a2=5.8300, doi="10.1063/5.0174988" }
[parameter.r2scan-0-2]
reference.doi = ["10.1063/5.0174988"]
d4.bj-eeq-atm = { s6=0.7386, s8=0.0000, a1=0.4030, a2=5.5142, doi="10.1063/5.0174988" }
[parameter.pr2scan50]
reference.doi = ["10.1063/5.0174988"]
d4.bj-eeq-atm = { s6=0.7964, s8=0.3421, a1=0.4663, a2=5.7916, doi="10.1063/5.0174988" }
[parameter.pr2scan69]
reference.doi = ["10.1063/5.0174988"]
d4.bj-eeq-atm = { s6=0.7167, s8=0.0000, a1=0.4644, a2=5.2563, doi="10.1063/5.0174988" }
[parameter.kpr2scan50]
reference.doi = ["10.1063/5.0174988"]
d4.bj-eeq-atm = { s6=0.8402, s8=0.1212, a1=0.4382, a2=5.8232, doi="10.1063/5.0174988" }
[parameter.wpr2scan50]
reference.doi = ["10.1063/5.0174988"]
d4.bj-eeq-atm = { s6=0.8143, s8=0.3842, a1=0.4135, a2=5.8773, doi="10.1063/5.0174988" }