From 950ace5d9df8f2524512eaa948793fd7f8232ebd Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> Date: Sat, 28 Sep 2024 12:36:41 +0200 Subject: [PATCH] Add further references --- assets/parameters.toml | 245 +++++++++++++++++++++++++---------------- 1 file changed, 149 insertions(+), 96 deletions(-) diff --git a/assets/parameters.toml b/assets/parameters.toml index 7961cf23..68b63c74 100644 --- a/assets/parameters.toml +++ b/assets/parameters.toml @@ -78,8 +78,8 @@ d3.zerom = {rs6=2.077949, s8=0.000081, bet=0.116755, doi="10.1021/acs.jpclett.6b 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} -d3.zero = {rs6=1.129, s8=0.109} +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"} @@ -89,13 +89,13 @@ d3.bj = {a1=0.2076, s8=0.7257, a2=6.3750, doi="10.1039/c0cp02984j"} [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} +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="10.1039/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"} @@ -132,22 +132,22 @@ 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} +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} +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} +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} +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"} @@ -160,11 +160,11 @@ d3.bj = {a1=0.4634, s8=2.7495, a2=4.3153, 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} +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} +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"} @@ -172,7 +172,7 @@ d3.op = {s6=1.0, s8=1.25684, a1=0.725, a2=2.25, bet=0.0, doi="10.1021/acs.jctc.7 [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} +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] @@ -183,31 +183,31 @@ d3.bj = {a1=0.1805, s8=0.9383, a2=7.7627, 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} +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} +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"} [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} +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} +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} +d3.bj = {a1=0.0000, s8=0.2804, a2=6.5745, s6=0.750, doi="10.1039/c0cp02984j"} [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} +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"} @@ -247,8 +247,8 @@ d3.bj = {a1=0.3063, s8=0.5022, a2=3.9856, doi="10.1002/jcc.23317"} 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"} +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"} @@ -267,149 +267,152 @@ 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} +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} +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} +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} -d3.zero = {rs6=1.5703, s8=1.4010, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=0.9384, s8=0.7447, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.3725, s8=1.9467, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=4.0426, s8=2.7694, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.3491, s8=1.3666, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=0.9320, s8=0.5662, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.1897, s8=1.1961, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.1815, s8=1.1209, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.3725, s8=1.9467, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.671, s8=1.061} +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"} +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} -d3.zero = {rs6=1.2892, s8=1.4758, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.7231, s8=2.2917, doi="10.1039/C7CP04913G"} +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"} +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} -d3.zero = {rs6=1.3719, s8=1.0430, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=3.6355, s8=1.7934, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.0, s8=0.2990, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.4060, s8=1.8058, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=3.7924, s8=1.6418, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.7066, s8=1.6418, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=2.6895, s8=1.9078, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.3338, s8=0.7615, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.3944, s8=1.0156, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.3224, s8=1.2504, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.2881, s8=1.0649, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.7729, s8=2.0902, doi="10.1039/C7CP04913G"} +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} -d3.zero = {rs6=1.5001, s8=1.6302, doi="10.1039/C7CP04913G"} +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} +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} +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"} +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"} +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} +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} +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} +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} +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} +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] @@ -419,37 +422,37 @@ d3.op = {s6=1.0, s8=0.90743, a1=0.700, a2=4.00, bet=2.0, doi="10.1021/acs.jctc.7 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} +d3.zero = {rs6=1.373, s8=0.595, doi="10.1039/c0cp02984j"} [parameter.m052x] -d3.zero = {rs6=1.417, s8=0.000} +d3.zero = {rs6=1.417, s8=0.000, doi="10.1039/c0cp02984j"} [parameter.m06l] -d3.zero = {rs6=1.581, s8=0.000} +d3.zero = {rs6=1.581, s8=0.000, doi=""10.1039/c0cp02984j""} [parameter.m06] -d3.zero = {rs6=1.325, s8=0.000} +d3.zero = {rs6=1.325, s8=0.000, doi="10.1039/c0cp02984j"} [parameter.m062x] -d3.zero = {rs6=1.619, s8=0.000} +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"} +d3.zero = {rs6=1.6247, s8=0.0, doi="10.1039/c7cp04913g"} [parameter.m11l] -d3.zero = {rs6=2.3933, s8=1.1129, doi="10.1039/C7CP04913G"} +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"} +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"} +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"} +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"} @@ -463,7 +466,7 @@ 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_km11] +[parameter.dsdpbep86_2011] d3.bj = {s6=0.418, a1=0.0, s8=0.0, a2=5.65, doi="10.1039/c1cp22592h"} # dRPA75-D3(BJ) from MRCC source code @@ -642,6 +645,16 @@ 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"] @@ -721,7 +734,7 @@ pages = "061101" year = "2021" published = 2021-02-09 -[citation."10.1103/PhysRevB.94.115144"] # SCAN-D3 +[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" @@ -739,7 +752,7 @@ pages = "054107" year = "2015" published = 2015-08-05 -[citation."10.1039/C6CP01697A"] # HSE-3c +[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." @@ -804,3 +817,43 @@ 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 = 2012-11-0509 + +[citation."10.1021/jp501237c"] # HSE06-D3 +title = "DFT-D3 Study of Some Molecular Crystals" +author = ["Jonas Moellmann", "Stefan Grimme"] +journal = "J. Phys. Chem. C 2014, 118, 14, " +issue = "14" +volume = "118" +pages = "7615-7621" +year = "2014" +published = 2014-03-13