Density functional: M062X
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | B_T | B_G | -1 | 1 | 0.598 | -0.09 | -0.08 |
| 2 | P_TT | P_TG | -1 | 1 | 0.614 | -0.09 | -0.10 |
| 3 | P_TT | P_GG | -1 | 1 | 0.961 | -0.33 | -0.34 |
| 4 | P_TT | P_GX | -1 | 1 | 2.813 | -0.27 | -0.28 |
| 5 | H_ttt | H_gtt | -1 | 1 | 0.595 | -0.08 | -0.10 |
| 6 | H_ttt | H_tgt | -1 | 1 | 0.604 | -0.05 | -0.07 |
| 7 | H_ttt | H_tgg | -1 | 1 | 0.934 | -0.29 | -0.32 |
| 8 | H_ttt | H_gtg | -1 | 1 | 1.178 | -0.18 | -0.21 |
| 9 | H_ttt | H_g+t+g- | -1 | 1 | 1.302 | -0.11 | -0.13 |
| 10 | H_ttt | H_ggg | -1 | 1 | 1.250 | -0.51 | -0.54 |
| 11 | H_ttt | H_g+x-t+ | -1 | 1 | 2.632 | -0.27 | -0.30 |
| 12 | H_ttt | H_t+g+x- | -1 | 1 | 2.740 | -0.25 | -0.28 |
| 13 | H_ttt | H_g+x-g- | -1 | 1 | 3.283 | -0.31 | -0.35 |
| 14 | H_ttt | H_x+g-g- | -1 | 1 | 3.083 | -0.44 | -0.49 |
| 15 | H_ttt | H_x+g-x+ | -1 | 1 | 4.925 | -0.43 | -0.47 |
| MD | -0.25 | -0.27 | |||||
| MAD | 0.25 | 0.27 | |||||
| RMSD | 0.28 | 0.31 | |||||