Density functional: BMK
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(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | B_T | B_G | -1 | 1 | 0.598 | 0.15 | -0.09 | -0.10 |
| 2 | P_TT | P_TG | -1 | 1 | 0.614 | 0.00 | -0.25 | -0.27 |
| 3 | P_TT | P_GG | -1 | 1 | 0.961 | 0.18 | -0.61 | -0.53 |
| 4 | P_TT | P_GX | -1 | 1 | 2.813 | 0.15 | -0.54 | -0.52 |
| 5 | H_ttt | H_gtt | -1 | 1 | 0.595 | 0.13 | -0.14 | -0.17 |
| 6 | H_ttt | H_tgt | -1 | 1 | 0.604 | 0.13 | -0.15 | -0.17 |
| 7 | H_ttt | H_tgg | -1 | 1 | 0.934 | 0.32 | -0.55 | -0.48 |
| 8 | H_ttt | H_gtg | -1 | 1 | 1.178 | 0.24 | -0.35 | -0.36 |
| 9 | H_ttt | H_g+t+g- | -1 | 1 | 1.302 | 0.24 | -0.24 | -0.31 |
| 10 | H_ttt | H_ggg | -1 | 1 | 1.250 | 0.48 | -0.98 | -0.76 |
| 11 | H_ttt | H_g+x-t+ | -1 | 1 | 2.632 | 0.43 | -0.35 | -0.34 |
| 12 | H_ttt | H_t+g+x- | -1 | 1 | 2.740 | 0.33 | -0.42 | -0.41 |
| 13 | H_ttt | H_g+x-g- | -1 | 1 | 3.283 | 0.32 | -0.65 | -0.67 |
| 14 | H_ttt | H_x+g-g- | -1 | 1 | 3.083 | 0.34 | -1.08 | -0.96 |
| 15 | H_ttt | H_x+g-x+ | -1 | 1 | 4.925 | 0.44 | -0.94 | -0.89 |
| MD | 0.26 | -0.49 | -0.46 | |||||
| MAD | 0.26 | 0.49 | 0.46 | |||||
| RMSD | 0.29 | 0.58 | 0.53 | |||||