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