parameters.toml

[default]
d3 = ["bj", "zero"]

[default.parameter]
d3.bj = {s6=1.0, s9=1.0, alp=14.0, damping="rational"}
d3.zero = {s6=1.0, s9=1.0, rs8=1.0, alp=14.0, damping="zero"}
d3.bjm = {s6=1.0, s9=1.0, alp=14.0, damping="rational"}
d3.zerom = {s6=1.0, s9=1.0, rs8=1.0, alp=14.0, damping="mzero"}
d3.op = {s9=1.0, alp=14.0, damping="optimizedpower"}

[parameter.slaterdirac]
d3.zero = {rs6=0.999, s8=-1.957, rs8=0.697}

[parameter.bp]
d3.bj = {a1=0.3946, s8=3.2822, a2=4.8516, doi="10.1002/jcc.21759"}
d3.zero = {rs6=1.139, s8=1.683, doi="10.1063/1.3382344"}
d3.bjm = {a1=0.821850, s8=3.140281, a2=2.728151, doi="10.1021/acs.jpclett.6b00780"}
d3.zerom = {rs6=1.233460, s8=1.945174, bet=0.000000, doi="10.1021/acs.jpclett.6b00780"}

[parameter.blyp]
d3.bj = {a1=0.4298, s8=2.6996, a2=4.2359, doi="10.1002/jcc.21759"}
d3.zero = {rs6=1.094, s8=1.682, doi="10.1063/1.3382344"}
d3.bjm = {a1=0.448486, s8=1.875007, a2=3.610679, doi="10.1021/acs.jpclett.6b00780"}
d3.zerom = {rs6=1.279637, s8=1.841686, bet=0.014370, doi="10.1021/acs.jpclett.6b00780"}
d3.op = {s6=1.0, s8=1.31867, a1=0.425, a2=3.50, bet=2.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.revpbe]
d3.bj = {a1=0.5238, s8=2.3550, a2=3.5016, doi="10.1002/jcc.21759"}
d3.zero = {rs6=0.923, s8=1.010, doi="10.1063/1.3382344"}
d3.op = {s6=1.0, s8=1.44765, a1=0.600, a2=2.50, bet=0.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.rpbe]
d3.bj = {a1=0.1820, s8=0.8318, a2=4.0094}
d3.zero = {rs6=0.872, s8=0.514}

[parameter.b97d]
d3.bj = {a1=0.5545, s8=2.2609, a2=3.2297, doi="10.1002/jcc.21759"}
d3.zero = {rs6=0.892, s8=0.909, doi="10.1063/1.3382344"}
d3.bjm = {a1=0.240184, s8=1.206988, a2=3.864426, doi="10.1021/acs.jpclett.6b00780"}
d3.zerom = {rs6=1.151808, s8=1.020078, bet=0.035964, doi="10.1021/acs.jpclett.6b00780"}
d3.op = {s6=1.0, s8=1.46861, a1=0.600, a2=2.50, bet=0.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.b973c]
d3.bj = {a1=0.37, s8=1.50, a2=4.10, doi="10.1063/1.5012601"}
d3.zero = {rs6=1.06, s8=1.50, doi="10.1063/1.5012601"}

[parameter.pbe]
d3.bj = {a1=0.4289, s8=0.7875, a2=4.4407, doi="10.1002/jcc.21759"}
d3.zero = {rs6=1.217, s8=0.722, doi="10.1063/1.3382344"}
d3.bjm = {a1=0.012092, s8=0.358940, a2=5.938951, doi="10.1021/acs.jpclett.6b00780"}
d3.zerom = {rs6=2.340218, s8=0.000000, bet=0.129434, doi="10.1021/acs.jpclett.6b00780"}
d3.op = {s6=0.91826, s8=0.0, a1=0.200, a2=4.750, bet=6.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.rpw86pbe]
d3.bj = {a1=0.4613, s8=1.3845, a2=4.5062, doi="10.1002/jcc.21759"}
d3.zero = {rs6=1.224, s8=0.901}

[parameter.b3lyp]
d3.bj = {a1=0.3981, s8=1.9889, a2=4.4211, doi="10.1002/jcc.21759"}
d3.zero = {rs6=1.261, s8=1.703, doi="10.1063/1.3382344"}
d3.bjm = {a1=0.278672, s8=1.466677, a2=4.606311, doi="10.1021/acs.jpclett.6b00780"}
d3.zerom = {rs6=1.338153, s8=1.532981, bet=0.013988, doi="10.1021/acs.jpclett.6b00780"}
d3.op = {s6=1.0, s8=0.78311, a1=0.300, a2=4.25, bet=4.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.tpss]
d3.bj = {a1=0.4535, s8=1.9435, a2=4.4752, doi="10.1002/jcc.21759"}
d3.zero = {rs6=1.166, s8=1.105, doi="10.1063/1.3382344"}
d3.op = {s6=1.0, s8=0.51581, a1=0.575, a2=3.00, bet=8.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.hf]
d3.bj = {a1=0.3385, s8=0.9171, a2=2.8830, doi="10.1002/jcc.21759"}
d3.zero = {rs6=1.158, s8=1.746}

[parameter.tpss0]
d3.bj = {a1=0.3768, s8=1.2576, a2=4.5865, doi="10.1002/jcc.21759"}
d3.zero = {rs6=1.252, s8=1.242, doi="10.1063/1.3382344"}

[parameter.pbe0]
d3.bj = {a1=0.4145, s8=1.2177, a2=4.8593, doi="10.1002/jcc.21759"}
d3.zero = {rs6=1.287, s8=0.928, doi="10.1063/1.3382344"}
d3.bjm = {a1=0.007912, s8=0.528823, a2=6.162326, doi="10.1021/acs.jpclett.6b00780"}
d3.zerom = {rs6=2.077949, s8=0.000081, bet=0.116755, doi="10.1021/acs.jpclett.6b00780"}
d3.op = {s6=0.88290, s8=0.0, a1=0.150, a2=4.750, bet=6.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.hse06]
d3.bj = {a1=0.383, s8=2.310, a2=5.685, doi="10.1021/jp501237c"}
d3.zero = {rs6=1.129, s8=0.109, doi="10.1021/jp501237c"}

[parameter.revpbe38]
d3.bj = {a1=0.4309, s8=1.4760, a2=3.9446, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.021, s8=0.862}

[parameter.pw6b95]
d3.bj = {a1=0.2076, s8=0.7257, a2=6.3750, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.532, s8=0.862}

[parameter.b2plyp]
d3.bj = {a1=0.3065, s8=0.9147, a2=5.0570, s6=0.64, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.427, s8=1.022, s6=0.64, doi="10.1021/ct100466k"}
d3.bjm = {a1=0.486434, s8=0.672820, a2=3.656466, s6=0.64, doi="10.1021/acs.jpclett.6b00780"}
d3.zerom = {rs6=1.313134, s8=0.717543, bet=0.016035, s6=0.64, doi="10.1021/acs.jpclett.6b00780"}

[parameter.dsdblyp]
d3.bj = {a1=0.0000, s8=0.2130, a2=6.0519, s6=0.50, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.569, s8=0.705, s6=0.5, doi="10.1021/ct100466k"}

[parameter.dsdblypfc]
d3.bj = {a1=0.0009, s8=0.2112, a2=5.9807, s6=0.50, doi="10.1039/c0cp02984j"}

[parameter.dodscan66]
d3.bj = {s6=0.3152, a1=0.0, s8=0.0, a2=5.75, doi="10.1021/acs.jpca.9b03157"}

[parameter.revdsdblyp]
d3.bj = {s6=0.5451, a1=0.0, s8=0.0, a2=5.2, doi="10.1021/acs.jpca.9b03157"}

[parameter.revdsdpbep86]
d3.bj = {s6=0.4377, a1=0.0, s8=0.0, a2=5.5, doi="10.1021/acs.jpca.9b03157"}

[parameter.revdsdpbeb95]
d3.bj = {s6=0.3686, a1=0.0, s8=0.0, a2=5.5, doi="10.1021/acs.jpca.9b03157"}

[parameter.revdsdpbe]
d3.bj = {s6=0.5746, a1=0.0, s8=0.0, a2=5.5, doi="10.1021/acs.jpca.9b03157"}

[parameter.revdodblyp]
d3.bj = {s6=0.6145, a1=0.0, s8=0.0, a2=5.2, doi="10.1021/acs.jpca.9b03157"}

[parameter.revdodpbep86]
d3.bj = {s6=0.4770, a1=0.0, s8=0.0, a2=5.5, doi="10.1021/acs.jpca.9b03157"}

[parameter.revdodpbeb95]
d3.bj = {s6=0.4107, a1=0.0, s8=0.0, a2=5.5, doi="10.1021/acs.jpca.9b03157"}

[parameter.revdodpbe]
d3.bj = {s6=0.6067, a1=0.0, s8=0.0, a2=5.5, doi="10.1021/acs.jpca.9b03157"}

[parameter.bop]
d3.bj = {a1=0.4870, s8=3.2950, a2=3.5043, doi="10.1039/c0cp02984j"}

[parameter.mpwlyp]
d3.bj = {a1=0.4831, s8=2.0077, a2=4.5323, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.239, s8=1.098, doi="10.1039/c0cp02984j"}

[parameter.olyp]
d3.bj = {a1=0.5299, s8=2.6205, a2=2.8065, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=0.806, s8=1.764, doi="10.1039/c0cp02984j"}

[parameter.pbesol]
d3.bj = {a1=0.4466, s8=2.9491, a2=6.1742, doi="10.1039/c0cp02984j"}

[parameter.bpbe]
d3.bj = {a1=0.4567, s8=4.0728, a2=4.3908, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.087, s8=2.033, doi="10.1039/c0cp02984j"}

[parameter.opbe]
d3.bj = {a1=0.5512, s8=3.3816, a2=2.9444, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=0.837, s8=2.033, doi="10.1039/c0cp02984j"}

[parameter.ssb]
d3.bj = {a1=-0.0952, s8=-0.1744, a2=5.2170, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.215, s8=0.663, doi="10.1039/c0cp02984j"}

[parameter.revssb]
d3.bj = {a1=0.4720, s8=0.4389, a2=4.0986, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.221, s8=0.560, doi="10.1039/c0cp02984j"}

[parameter.otpss]
d3.bj = {a1=0.4634, s8=2.7495, a2=4.3153, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.128, s8=1.494, doi="10.1039/c0cp02984j"}

[parameter.b3pw91]
d3.bj = {a1=0.4312, s8=2.8524, a2=4.4693, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.176, s8=1.775, doi="10.1039/c0cp02984j"}

[parameter.bhlyp]
d3.bj = {a1=0.2793, s8=1.0354, a2=4.9615, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.370, s8=1.442, doi="10.1039/c0cp02984j"}

[parameter.revpbe0]
d3.bj = {a1=0.4679, s8=1.7588, a2=3.7619, doi="10.1039/c0cp02984j"}
d3.op = {s6=1.0, s8=1.25684, a1=0.725, a2=2.25, bet=0.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.tpssh]
d3.bj = {a1=0.4529, s8=2.2382, a2=4.6550, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.223, s8=1.219, doi="10.1039/c0cp02984j"}
d3.op = {s6=1.0, s8=0.43185, a1=0.575, a2=3.00, bet=8.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.mpw1b95]
d3.bj = {a1=0.1955, s8=1.0508, a2=6.4177, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.605, s8=1.118, doi="10.1039/c0cp02984j"}

[parameter.pwb6k]
d3.bj = {a1=0.1805, s8=0.9383, a2=7.7627, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.660, s8=0.550, doi="10.1039/c0cp02984j"}

[parameter.b1b95]
d3.bj = {a1=0.2092, s8=1.4507, a2=5.5545, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.613, s8=1.868, doi="10.1039/c0cp02984j"}

[parameter.bmk]
d3.bj = {a1=0.1940, s8=2.0860, a2=5.9197, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.931, s8=2.168, doi="10.1039/c0cp02984j"}

[parameter.camb3lyp]
d3.bj = {a1=0.3708, s8=2.0674, a2=5.4743, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.378, s8=1.217, doi="10.1039/c0cp02984j"}

[parameter.lcwpbe]
d3.bj = {a1=0.3919, s8=1.8541, a2=5.0897, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.355, s8=1.279, doi="10.1039/c0cp02984j"}
d3.bjm = {a1=0.563761, s8=0.906564, a2=3.593680, doi="10.1021/acs.jpclett.6b00780"}
d3.zerom = {rs6=1.366361, s8=1.280619, bet=0.003160, doi="10.1021/acs.jpclett.6b00780"}

[parameter.b2gpplyp]
d3.bj = {a1=0.0000, s8=0.2597, a2=6.3332, s6=0.560, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.586, s8=0.760, s6=0.56, doi="10.1021/ct100466k"}

[parameter.ptpss]
d3.bj = {a1=0.0000, s8=0.2804, a2=6.5745, s6=0.750, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.541, s8=0.879, s6=0.75, doi="10.1021/ct100466k"}

[parameter.pwpb95]
d3.bj = {a1=0.0000, s8=0.2904, a2=7.3141, s6=0.820, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.557, s8=0.705, s6=0.82, doi="10.1021/ct100466k"}

[parameter.hf_mixed]
d3.bj = {a1=0.5607, s8=3.9027, a2=4.5622, doi="10.1063/1.3700154"}

[parameter.hf_sv]
d3.bj = {a1=0.4249, s8=2.1849, a2=4.2783, doi="10.1063/1.3700154"}

[parameter.hf_minis]
d3.bj = {a1=0.1702, s8=0.9841, a2=3.8506, doi="10.1063/1.3700154"}

[parameter.b3lyp_631gd]
d3.bj = {a1=0.5014, s8=4.0672, a2=4.8409, doi="10.1063/1.3700154"}

[parameter.hcth120]
d3.bj = {a1=0.3563, s8=1.0821, a2=4.3359}

[parameter.dftb3]
d3.bj = {a1=0.5719, s8=0.5883, a2=3.6017}

[parameter.pw1pw]
d3.bj = {a1=0.3807, s8=2.3363, a2=5.8844, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.4968, s8=1.1786, doi="10.1039/c7cp04913g"}

[parameter.pwgga]
d3.bj = {a1=0.2211, s8=2.6910, a2=6.7278}

[parameter.hsesol]
d3.bj = {a1=0.4650, s8=2.9215, a2=6.2003}

[parameter.hf3c]
d3.bj = {a1=0.4171, s8=0.8777, a2=2.9149, doi="10.1002/jcc.23317"}

[parameter.hf3cv]
d3.bj = {a1=0.3063, s8=0.5022, a2=3.9856, doi="10.1002/jcc.23317"}

[parameter.pbeh3c]
d3.bj = {a1=0.4860, s8=0.0000, a2=4.5000, doi="10.1063/1.4927476"}

[parameter.scan]
d3.bj = {a1=0.5380, s8=0.0000, a2=5.4200, doi="10.1103/physrevb.94.115144"}
d3.zero = {rs6=1.324, s8=0.000, doi="10.1103/physrevb.94.115144"}

[parameter.rscan]
d3.bj = {a1=0.47023427, s8=1.08859014, a2=5.73408312, doi="10.1063/5.0041008"}

[parameter.r2scan]
d3.bj = {a1=0.49484001, s8=0.78981345, a2=5.73083694, doi="10.1063/5.0041008"}

[parameter.r2scanh]
d3.bj = {s8=1.1236, a1=0.4709, a2=5.9157, doi="10.1063/5.0086040"}

[parameter.r2scan0]
d3.bj = {s8=1.1846, a1=0.4534, a2=5.8972, doi="10.1063/5.0086040"}

[parameter.r2scan50]
d3.bj = {s8=1.3294, a1=0.4311, a2=5.9240, doi="10.1063/5.0086040"}

[parameter.wb97x]
d3.bj = {a1=0.0000, s8=0.2641, a2=5.4959}
d3.zero = {rs6=1.281, s8=1.0, rs8=1.094, doi="10.1021/ct300715s"}

[parameter.wb97m]
d3.bj = {a1=0.5660, s8=0.3908, a2=3.1280, doi="10.1021/acs.jctc.8b00842"}

[parameter.b97m]
d3.bj = {a1=-0.0780, s8=0.1384, a2=5.5946, doi="10.1021/acs.jctc.8b00842"}

[parameter.pbehpbe]
d3.bj = {a1=0.0000, s8=1.1152, a2=6.7184, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.5703, s8=1.4010, doi="10.1039/c7cp04913g"}

[parameter.xlyp]
d3.bj = {a1=0.0809, s8=1.5669, a2=5.3166, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=0.9384, s8=0.7447, doi="10.1039/c7cp04913g"}

[parameter.mpwpw]
d3.bj = {a1=0.3168, s8=1.7974, a2=4.7732, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.3725, s8=1.9467, doi="10.1039/c7cp04913g"}

[parameter.hcth407]
d3.bj = {a1=0.0000, s8=0.6490, a2=4.8162, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=4.0426, s8=2.7694, doi="10.1039/c7cp04913g"}

[parameter.revtpss]
d3.bj = {a1=0.4326, s8=1.4023, a2=4.4723, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.3491, s8=1.3666, doi="10.1039/c7cp04913g"}
d3.op = {s6=1.0, s8=0.27632, a1=0.700, a2=2.500, bet=8.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.tauhcth]
d3.bj = {a1=0.0000, s8=1.2626, a2=5.6162, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=0.9320, s8=0.5662, doi="10.1039/c7cp04913g"}

[parameter.b3p]
d3.bj = {a1=0.4601, s8=3.3211, a2=4.9858, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.1897, s8=1.1961, doi="10.1039/c7cp04913g"}

[parameter.b1p]
d3.bj = {a1=0.4724, s8=3.5681, a2=4.9858, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.1815, s8=1.1209, doi="10.1039/c7cp04913g"}

[parameter.b1lyp]
d3.bj = {a1=0.1986, s8=2.1167, a2=5.3875, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.3725, s8=1.9467, doi="10.1039/c7cp04913g"}

[parameter.mpwb1k]
d3.bj = {a1=0.1474, s8=0.9499, a2=6.6223, doi="10.1039/c0cp02984j"}
d3.zero = {rs6=1.671, s8=1.061, doi="10.1039/c0cp02984j"}

[parameter.mpw1lyp]
d3.zero = {rs6=2.0512, s8=1.9529, doi="10.1039/c7cp04913g"}

[parameter.mpw1pw]
d3.bj = {a1=0.3342, s8=1.8744, a2=4.9819, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.2892, s8=1.4758, doi="10.1039/c7cp04913g"}

[parameter.mpw1kcis]
d3.bj = {a1=0.0576, s8=1.0893, a2=5.5314, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.7231, s8=2.2917, doi="10.1039/c7cp04913g"}

[parameter.mpwkcis1k]
d3.zero = {rs6=1.4853, s8=1.7553, doi="10.1039/c7cp04913g"}

[parameter.pbeh1pbe]
d3.bj = {a1=0.0000, s8=1.4877, a2=7.0385, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.3719, s8=1.0430, doi="10.1039/c7cp04913g"}

[parameter.pbe1kcis]
d3.bj = {a1=0.0000, s8=0.7688, a2=6.2794, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=3.6355, s8=1.7934, doi="10.1039/c7cp04913g"}

[parameter.x3lyp]
d3.bj = {a1=0.2022, s8=1.5744, a2=5.4184, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.0, s8=0.2990, doi="10.1039/c7cp04913g"}

[parameter.o3lyp]
d3.bj = {a1=0.0963, s8=1.8171, a2=5.9940, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.4060, s8=1.8058, doi="10.1039/c7cp04913g"}

[parameter.b97_1]
d3.bj = {a1=0.0000, s8=0.4814, a2=6.2279, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=3.7924, s8=1.6418, doi="10.1039/c7cp04913g"}
d3.op = {s6=0.97388, s8=0.0, a1=0.150, a2=4.25, bet=6.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.b97_2]
d3.bj = {a1=0.0000, s8=0.9448, a2=5.9940, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.7066, s8=1.6418, doi="10.1039/c7cp04913g"}

[parameter.b98]
d3.bj = {a1=0.0000, s8=0.7086, a2=6.0672, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=2.6895, s8=1.9078, doi="10.1039/c7cp04913g"}

[parameter.hiss]
d3.bj = {a1=0.0000, s8=1.6112, a2=7.3539, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.3338, s8=0.7615, doi="10.1039/c7cp04913g"}

[parameter.hse03]
d3.bj = {a1=0.0000, s8=1.1243, a2=6.8889, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.3944, s8=1.0156, doi="10.1039/c7cp04913g"}

[parameter.revtpssh]
d3.bj = {a1=0.2660, s8=1.4076, a2=5.3761, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.3224, s8=1.2504, doi="10.1039/c7cp04913g"}
d3.op = {s6=1.0, s8=0.12467, a1=0.575, a2=3.000, bet=10.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.revtpss0]
d3.bj = {a1=0.2218, s8=1.6151, a2=5.7985, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.2881, s8=1.0649, doi="10.1039/c7cp04913g"}

[parameter.tpss1kcis]
d3.bj = {a1=0.0000, s8=1.0542, a2=6.0201, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.7729, s8=2.0902, doi="10.1039/c7cp04913g"}

[parameter.tauhcthhyb]
d3.bj = {a1=0.0000, s8=0.9585, a2=10.1389, doi="10.1039/c7cp04913g"}
d3.zero = {rs6=1.5001, s8=1.6302, doi="10.1039/c7cp04913g"}

[parameter.m11]
d3.bj = {a1=0.0000, s8=2.8112, a2=10.1389, doi="10.1021/acs.jpclett.5b01591"}

[parameter.sogga11x]
d3.bj = {a1=0.1330, s8=1.1426, a2=5.7381, doi="10.1021/acs.jpclett.5b01591"}

[parameter.pkzb]
d3.zero = {rs6=0.6327, s8=0.0, doi="10.1039/c7cp04913g"}

[parameter.n12]
d3.zero = {rs6=1.3493, s8=2.3916, doi="10.1039/c7cp04913g"}

[parameter.n12sx]
d3.bj = {a1=0.3283, s8=2.4900, a2=5.7898, doi="10.1021/acs.jpclett.5b01591"}

[parameter.mn12sx]
d3.bj = {a1=0.0983, s8=1.1674, a2=8.0259, doi="10.1021/acs.jpclett.5b01591"}

[parameter.mn12l]
d3.bj = {a1=0.0000, s8=2.2674, a2=9.1494, doi="10.1021/acs.jpclett.5b01591"}

[parameter.mn15]
d3.bj = {a1=2.0971, s8=0.7862, a2=7.5923, doi="10.1039/c7cp04913g"}

[parameter.lc_whpbe]
d3.bj = {a1=0.2746, s8=1.1908, a2=5.3157, doi="10.1039/c7cp04913g"}

[parameter.mpw2plyp]
d3.bj = {s6=0.66, a1=0.4105, s8=0.6223, a2=5.0136, doi="10.1039/c7cp04913g"}
d3.zero = {s6=0.66, rs6=1.5527, s8=0.7529, doi="10.1039/c7cp04913g"}

[parameter.ms2]
d3.op = {s6=1.0, s8=0.90743, a1=0.700, a2=4.00, bet=2.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.ms2h]
d3.op = {s6=1.0, s8=1.69464, a1=0.650, a2=4.75, bet=0.0, doi="10.1021/acs.jctc.7b00176"}

[parameter.m05]
d3.zero = {rs6=1.373, s8=0.595, doi="10.1039/c0cp02984j"}

[parameter.m052x]
d3.zero = {rs6=1.417, s8=0.000, doi="10.1039/c0cp02984j"}

[parameter.m06l]
d3.zero = {rs6=1.581, s8=0.000, doi="10.1039/c0cp02984j"}

[parameter.m06]
d3.zero = {rs6=1.325, s8=0.000, doi="10.1039/c0cp02984j"}

[parameter.m062x]
d3.zero = {rs6=1.619, s8=0.000, doi="10.1039/c0cp02984j"}

[parameter.m08hx]
d3.zero = {rs6=1.6247, s8=0.0, doi="10.1039/c7cp04913g"}

[parameter.m11l]
d3.zero = {rs6=2.3933, s8=1.1129, doi="10.1021/acs.jpclett.5b01591"}

[parameter.mn15l]
d3.zero = {rs6=3.3388, s8=0.0, doi="10.1039/c7cp04913g"}

[parameter.pwp]
d3.zero = {rs6=2.1040, s8=0.8747, doi="10.1039/c7cp04913g"}

[parameter.pw91]
d3.bj = {a1=0.6319, s8=1.9598, a2=4.5718, doi="10.1073/pnas.1516984112"}

[parameter.drpa75]
d3.bj = {s6=0.3754, a1=0.0, s8=0.0, a2=4.5048, doi="10.1039/c6cp00688d"}

[parameter.scsdrpa75]
d3.bj = {s6=0.2528, a1=0.0, s8=0.0, a2=4.5050, doi="10.1021/acs.jpca.1c01295"}

[parameter.optscsdrpa75]
d3.bj = {s6=0.2546, a1=0.0, s8=0.0, a2=4.5050, doi="10.1021/acs.jpca.1c01295"}

[parameter.dsdpbedrpa75]
d3.bj = {s6=0.3223, a1=0.0, s8=0.0, a2=4.5050, doi="10.1021/acs.jpca.1c01295"}

[parameter.dsdpbep86drpa75]
d3.bj = {s6=0.3012, a1=0.0, s8=0.0, a2=4.5050, doi="10.1021/acs.jpca.1c01295"}

[parameter.dsdpbep86_2011]
d3.bj = {s6=0.418, a1=0.0, s8=0.0, a2=5.65, doi="10.1039/c1cp22592h"}

[parameter.dsdsvwn5]
d3.bj = {s6=0.46, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdsp86]
d3.bj = {s6=0.30, a1=0.0, s8=0.0, a2=5.8, doi="10.1002/jcc.23391"}

[parameter.dsdslyp]
d3.bj = {s6=0.30, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdspbe]
d3.bj = {s6=0.40, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[parameter.dsdbvwn5]
d3.bj = {s6=0.61, a1=0.0, s8=0.0, a2=5.2, doi="10.1002/jcc.23391"}

[parameter.dsdblyp_2013]
d3.bj = {s6=0.57, a1=0.0, s8=0.0, a2=5.4, doi="10.1002/jcc.23391"}

[parameter.dsdbpbe]
d3.bj = {s6=1.22, a1=0.0, s8=0.0, a2=6.6, doi="10.1002/jcc.23391"}

[parameter.dsdbp86]
d3.bj = {s6=0.76, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[parameter.dsdbpw91]
d3.bj = {s6=1.14, a1=0.0, s8=0.0, a2=6.5, doi="10.1002/jcc.23391"}

[parameter.dsdbb95]
d3.bj = {s6=1.02, a1=0.0, s8=0.0, a2=6.8, doi="10.1002/jcc.23391"}

[parameter.dsdpbevwn5]
d3.bj = {s6=0.54, a1=0.0, s8=0.0, a2=5.1, doi="10.1002/jcc.23391"}

[parameter.dsdpbelyp]
d3.bj = {s6=0.43, a1=0.0, s8=0.0, a2=5.2, doi="10.1002/jcc.23391"}

[parameter.dsdpbe]
d3.bj = {s6=0.78, a1=0.0, s8=0.0, a2=6.1, doi="10.1002/jcc.23391"}

[parameter.dsdpbep86]
d3.bj = {s6=0.48, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdpbepw91]
d3.bj = {s6=0.73, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[parameter.dsdpbeb95]
d3.bj = {s6=0.61, a1=0.0, s8=0.0, a2=6.2, doi="10.1002/jcc.23391"}

[parameter.dsdpbehb95]
d3.bj = {s6=0.58, a1=0.0, s8=0.0, a2=6.2, doi="10.1002/jcc.23391"}

[parameter.dsdpbehp86]
d3.bj = {s6=0.46, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdmpwlyp]
d3.bj = {s6=0.48, a1=0.0, s8=0.0, a2=5.3, doi="10.1002/jcc.23391"}

[parameter.dsdmpwpw91]
d3.bj = {s6=0.90, a1=0.0, s8=0.0, a2=6.2, doi="10.1002/jcc.23391"}

[parameter.dsdmpwp86]
d3.bj = {s6=0.59, a1=0.0, s8=0.0, a2=5.8, doi="10.1002/jcc.23391"}

[parameter.dsdmpwpbe]
d3.bj = {s6=0.96, a1=0.0, s8=0.0, a2=6.3, doi="10.1002/jcc.23391"}

[parameter.dsdmpwb95]
d3.bj = {s6=0.82, a1=0.0, s8=0.0, a2=6.6, doi="10.1002/jcc.23391"}

[parameter.dsdhsepbe]
d3.bj = {s6=0.79, a1=0.0, s8=0.0, a2=6.1, doi="10.1002/jcc.23391"}

[parameter.dsdhsepw91]
d3.bj = {s6=0.74, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[parameter.dsdhsep86]
d3.bj = {s6=0.46, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dsdhselyp]
d3.bj = {s6=0.40, a1=0.0, s8=0.0, a2=5.2, doi="10.1002/jcc.23391"}

[parameter.dsdtpss]
d3.bj = {s6=0.72, a1=0.0, s8=0.0, a2=6.5, doi="10.1002/jcc.23391"}

[parameter.dsdtpssb95]
d3.bj = {s6=0.91, a1=0.0, s8=0.0, a2=7.9, doi="10.1002/jcc.23391"}

[parameter.dsdolyp]
d3.bj = {s6=0.93, a1=0.0, s8=0.0, a2=5.8, doi="10.1002/jcc.23391"}

[parameter.dsdxlyp]
d3.bj = {s6=0.51, a1=0.0, s8=0.0, a2=5.3, doi="10.1002/jcc.23391"}

[parameter.dsdxb95]
d3.bj = {s6=0.92, a1=0.0, s8=0.0, a2=6.7, doi="10.1002/jcc.23391"}

[parameter.dsdb98]
d3.bj = {s6=0.07, a1=0.0, s8=0.0, a2=3.7, doi="10.1002/jcc.23391"}

[parameter.dsdbmk]
d3.bj = {s6=0.17, a1=0.0, s8=0.0, a2=3.9, doi="10.1002/jcc.23391"}

[parameter.dsdthcth]
d3.bj = {s6=0.39, a1=0.0, s8=0.0, a2=4.8, doi="10.1002/jcc.23391"}

[parameter.dsdhcth407]
d3.bj = {s6=0.53, a1=0.0, s8=0.0, a2=5.0, doi="10.1002/jcc.23391"}

[parameter.dodsvwn5]
d3.bj = {s6=0.57, a1=0.0, s8=0.0, a2=5.6, doi="10.1002/jcc.23391"}

[parameter.dodblyp]
d3.bj = {s6=0.96, a1=0.0, s8=0.0, a2=5.1, doi="10.1002/jcc.23391"}

[parameter.dodpbe]
d3.bj = {s6=0.91, a1=0.0, s8=0.0, a2=5.9, doi="10.1002/jcc.23391"}

[parameter.dodpbep86]
d3.bj = {s6=0.72, a1=0.0, s8=0.0, a2=5.4, doi="10.1002/jcc.23391"}

[parameter.dodpbeb95]
d3.bj = {s6=0.71, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[parameter.dodhsep86]
d3.bj = {s6=0.69, a1=0.0, s8=0.0, a2=5.4, doi="10.1002/jcc.23391"}

[parameter.dodpbehb95]
d3.bj = {s6=0.67, a1=0.0, s8=0.0, a2=6.0, doi="10.1002/jcc.23391"}

[citation."10.1063/1.3382344"]  # DFT-D3(0)
title = "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu"
author = ["Stefan Grimme", "Jens Antony", "Stephan Ehrlich", "Helge Krieg"]
journal = "J. Chem. Phys."
volume = "132"
pages = "154104"
year = "2010"
published = 2010-04-16

[citation."10.1002/jcc.21759"]  # DFT-D3(BJ)
title = "Effect of the damping function in dispersion corrected density functional theory"
author = ["Stefan Grimme", "Stephan Ehrlich", "Lars Goerigk"]
journal = "J. Comput. Chem."
issue = "7"
volume = "32"
pages = "1456-1465"
year = "2011"
published = 2011-03-01

[citation."10.1021/acs.jpclett.6b00780"]  # DFT-D3M
title = "Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory"
author = ["Daniel G. A. Smith", "Lori A. Burns", "Konrad Patkowski", "C. David Sherrill"]
journal = "J. Phys. Chem. Lett."
issue = "12"
volume = "7"
pages = "2197–2203"
year = "2016"
published = 2016-05-20

[citation."10.1021/acs.jctc.7b00176"]  # DFT-D3(op)
title = "Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?"
author = ["Jonathon Witte", "Narbe Mardirossian", "Jeffrey B. Neaton", "Martin Head-Gordon"]
journal = "J. Chem. Theory Comput."
issue = "5"
volume = "13"
pages = "2043–2052"
year = "2017"
published = 2017-04-10

[citation."10.1021/ct100466k"]  # GMTKN30
title = "Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions"
author = ["Lars Goerigk", "Stefan Grimme"]
journal = "J. Chem. Theory Comput."
issue = "2"
volume = "7"
pages = "291–309"
year = "2011"
published = 2010-12-23

[citation."10.1039/c0cp02984j"]  # GMTKN30
title = "A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions"
author = ["Lars Goerigk", "Stefan Grimme"]
journal = "Phys. Chem. Chem. Phys."
issue = "14"
volume = "13"
pages = "6670-6688"
year = "2011"
published = 2011-03-07

[citation."10.1039/c7cp04913g"]  # GMTKN55
title = "A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions"
author = ["Lars Goerigk", "Andreas Hansen", "Christoph Bauer", "Stephan Ehrlich", "Asim Najibi", "Stefan Grimme"]
journal = "Phys. Chem. Chem. Phys."
issue = "48"
volume = "19"
pages = "32184-32215"
year = "2017"
published = 2017-10-26

[citation."10.1002/jcc.23391"]  # DSD functionals
title = "Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory"
author = ["Sebastian Kozuch", "Jan M. L. Martin"]
journal = "J. Comput. Chem."
issue = "27"
volume = "34"
pages = "2327-2344"
year = "2013"
published = 2013-08-26

[citation."10.1039/c1cp22592h"]  # DSD-PBEP86
title = "DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections"
author = ["Sebastian Kozuch", "Jan M. L. Martin"]
journal = "Phys. Chem. Chem. Phys."
issue = "45"
volume = "13"
pages = "20104-20107"
year = "2011"
published = 2011-10-12

[citation."10.1021/acs.jpca.1c01295"]  # dRPA
title = "Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections"
author = ["Golokesh Santra", "Emmanouil Semidalas", "Jan M. L. Martin"]
journal = "J. Phys. Chem. A"
issue = "21"
volume = "125"
pages = "4628-4638"
year = "2021"
published = 2021-05-21

[citation."10.1021/acs.jpca.9b03157"]  # revDSD / revDOD
title = "Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4"
author = ["Golokesh Santra", "Nitai Sylvetsky", "Jan M. L. Martin"]
journal = "J. Phys. Chem. A"
issue = "24"
volume = "123"
pages = "5129-5143"
year = " 2019"
published = 2019-05-28

[citation."10.1073/pnas.1516984112"]  # PW91-D3
title = "A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers"
author = ["Jeffrey R. Reimers", "Dwi Panduwinata", "Johan Visser", "Maxwell J. Crossley"]
journal = "Proc. Natl. Acad. Sci."
issue = "45"
volume = "112"
pages = "E6101-E6110"
year = "2015"
published = 2015-10-28

[citation."10.1063/5.0041008"]  # r2SCAN-D4
title = "r²SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications"
author = ["Sebastian Ehlert", "Uwe Huniar", "Jinliang Ning", "James W. Furness", "Jianwei Sun", "Aaron D. Kaplan", "John P. Perdew", "Jan Gerit Brandenburg"]
journal = "J. Chem. Phys."
volume = "154"
pages = "061101"
year = "2021"
published = 2021-02-09

[citation."10.1103/physrevb.94.115144"]  # SCAN-D3
title = "Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction"
author = ["J. G. Brandenburg", "J. E. Bates", "J. Sun", "J. P. Perdew"]
journal = "Phys. Rev. B"
volume = "94"
pages = "115144"
year = "2016"
published = 2016-09-21

[citation."10.1063/1.4927476"]  # PBEh-3c
title = "Consistent structures and interactions by density functional theory with small atomic orbital basis sets"
author = ["Stefan Grimme", "Jan Gerit Brandenburg", "Christoph Bannwarth", "Andreas Hansen"]
journal = "J. Chem. Phys."
volume = "143"
pages = "054107"
year = "2015"
published = 2015-08-05

[citation."10.1039/c6cp01697a"]  # HSE-3c
title = "Screened exchange hybrid density functional for accurate and efficient structures and interaction energies"
author = ["Jan Gerit Brandenburg", "Eike Caldeweyher", "Stefan Grimme"]
journal = "Phys. Chem. Chem. Phys."
issue = "23"
volume = "18"
pages = "15519-15523"
year = "2016"
published = 2016-05-24

[citation."10.1063/1.5012601"]  # B97-3c
title = "B97-3c: A revised low-cost variant of the B97-D density functional method"
author = ["Jan Gerit Brandenburg", "Christoph Bannwarth", "Andreas Hansen", "Stefan Grimme"]
journal = "J. Chem. Phys."
volume = " 148"
pages = "064104"
year = "2018"
published = 2018-02-09

[citation."10.1002/jcc.23317"]  # HF-3c
title = "Corrected small basis set Hartree-Fock method for large systems"
author = ["Rebecca Sure", "Stefan Grimme"]
journal = "J. Comput. Chem."
issue = "19"
volume = "34"
pages = "1672-1685"
year = "2013"
published = 2013-06-15

[citation."10.1063/1.3700154"]  # gCP
title = "A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems"
author = ["Holger Kruse", "Stefan Grimme"]
journal = "J. Chem. Phys."
volume = "136"
pages = "154101"
year = "2012"
published = 2012-04-16

[citation."10.1002/cphc.201100521"]  # D3 PBC
title = "System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces"
author = ["Stephan Ehrlich", "Jonas Moellmann", "Werner Reckien", "Thomas Bredow", "Stefan Grimme"]
journal = "ChemPhysChem"
issue = "17"
volume = "12"
pages = "3414"
year = "2011"
published = 2011-10-19

[citation."10.1063/5.0086040"]  # r2SCAN hybrids
title = "Dispersion corrected r²SCAN based global hybrid functionals: r²SCANh, r²SCAN0, and r²SCAN50"
author = ["Markus Bursch", "Hagen Neugebauer", "Sebastian Ehlert", "Stefan Grimme"]
journal = "J. Chem. Phys."
volume = "156"
pages = "134105"
year = "2022"
published = 2022-04-04

[citation."10.1063/5.0174988"]  # r2SCAN double hybrids
title = "Dispersion-corrected r²SCAN based double-hybrid functionals"
author = ["Lukas Wittmann", "Hagen Neugebauer", "Stefan Grimme", "Markus Bursch"]
journal = "J. Chem. Phys."
volume = "159"
pages = "224103"
year = "2023"
published = 2023-12-08

[citation."10.1021/acs.jpclett.5b01591"]  # Minnesota + D3
title = "Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions"
author = ["Lars Goerigk"]
journal = "J. Phys. Chem. Lett."
issue = "19"
volume = "6"
pages = "3891-3896"
year = "2015"
published = 2015-09-14

[citation."10.1021/acs.jctc.8b00842"]  # mB97 + D3
title = "The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches"
author = ["Asim Najibi", "Lars Goerigk"]
journal = "J. Chem. Theory Comput."
issue = "11"
volume = "14"
pages = "5725-5738"
year = "2018"
published = 2018-10-09

[citation."10.1021/ct300715s"]  # wB97x-D3
title = "Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections"
author = ["You-Sheng Lin", "Guan-De Li", "Shan-Ping Mao", "Jeng-Da Chai"]
journal = "J. Chem. Theory Comput."
issue = "1"
volume = "9"
pages = "263-272"
year = "2013"
published = 2012-11-05

[citation."10.1021/jp501237c"]  # HSE06-D3
title = "DFT-D3 Study of Some Molecular Crystals"
author = ["Jonas Moellmann", "Stefan Grimme"]
journal = "J. Phys. Chem. C"
issue = "14"
volume = "118"
pages = "7615-7621"
year = "2014"
published = 2014-03-13