Density functional: MN12L
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(BJ) | ||
---|---|---|---|---|---|---|---|
1 | B_T | B_G | -1 | 1 | 0.598 | -0.17 | -0.19 |
2 | P_TT | P_TG | -1 | 1 | 0.614 | -0.22 | -0.26 |
3 | P_TT | P_GG | -1 | 1 | 0.961 | -0.92 | -1.02 |
4 | P_TT | P_GX | -1 | 1 | 2.813 | -0.64 | -0.74 |
5 | H_ttt | H_gtt | -1 | 1 | 0.595 | -0.20 | -0.26 |
6 | H_ttt | H_tgt | -1 | 1 | 0.604 | -0.15 | -0.20 |
7 | H_ttt | H_tgg | -1 | 1 | 0.934 | -0.73 | -0.88 |
8 | H_ttt | H_gtg | -1 | 1 | 1.178 | -0.45 | -0.56 |
9 | H_ttt | H_g+t+g- | -1 | 1 | 1.302 | -0.37 | -0.46 |
10 | H_ttt | H_ggg | -1 | 1 | 1.250 | -1.32 | -1.52 |
11 | H_ttt | H_g+x-t+ | -1 | 1 | 2.632 | -0.62 | -0.76 |
12 | H_ttt | H_t+g+x- | -1 | 1 | 2.740 | -0.60 | -0.74 |
13 | H_ttt | H_g+x-g- | -1 | 1 | 3.283 | -0.95 | -1.12 |
14 | H_ttt | H_x+g-g- | -1 | 1 | 3.083 | -1.18 | -1.40 |
15 | H_ttt | H_x+g-x+ | -1 | 1 | 4.925 | -0.96 | -1.19 |
MD | -0.63 | -0.75 | |||||
MAD | 0.63 | 0.75 | |||||
RMSD | 0.73 | 0.86 |