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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
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Add parameters for revDSD double hybrid functionals #70

Closed awvwgk closed 1 month ago

awvwgk commented 1 month ago

See https://pubs.acs.org/doi/10.1021/acs.jpca.9b03157

functionals cX,HF cC,DFT c2ab c2ss s6 a1 a2 WTMAD (kcal/mol)
DOD-SCAN66-D3(BJ) 0.66 0.5048 0.6283 [0] 0.3152 [0] 5.75 2.67
revDSD-BLYP-D3(BJ) 0.71 0.5313 0.5477 0.1979 0.5451 [0] 5.2 2.48
revDSD-PBEP86-D3(BJ) 0.69 0.4296 0.5785 0.0799 0.4377 [0] 5.5 2.42
revDSD-PBEB95-D3(BJ) 0.66 0.4960 0.4935 0.1009 0.3686 [0] 5.5 2.85
revDSD-PBE-D3(BJ) 0.68 0.4528 0.5845 0.0711 0.5746 [0] 5.5 2.72
revDOD-BLYP-D3(BJ) 0.71 0.5911 0.6216 [0] 0.6145 [0] 5.2 2.67
revDOD-PBEP86-D3(BJ) 0.69 0.4449 0.6055 [0] 0.477 [0] 5.5 2.47
revDOD-PBEB95-D3(BJ) 0.66 0.5225 0.5278 [0] 0.4107 [0] 5.5 2.92
revDOD-PBE-D3(BJ) 0.68 0.4641 0.6134 [0] 0.6067 [0] 5.5 2.73\
orig (37)DSD-BLYP-D3(BJ) 0.71 0.54 0.47 0.4 0.57 [0] 5.4 3.34
orig (37)DSD-PBEP86-D3(BJ) 0.69 0.44 0.52 0.22 0.48 [0] 5.6 3.10
orig (37)DSD-PBEB95-D3(BJ) 0.66 0.55 0.46 0.09 0.61 [0] 6.2 3.32
orig (37)DSD-PBE-D3(BJ) 0.68 0.49 0.55 0.13 0.78 [0] 6.1 3.17
B2GP-PLYP-D3(BJ) (39,55) 0.65 0.64 0.36 0.36 0.56 0.2597 6.333 3.19