Density functional: M11
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 | -0.24 | -0.25 |
| 2 | P_TT | P_TG | -1 | 1 | 0.614 | -0.27 | -0.29 |
| 3 | P_TT | P_GG | -1 | 1 | 0.961 | -0.91 | -0.95 |
| 4 | P_TT | P_GX | -1 | 1 | 2.813 | -0.69 | -0.73 |
| 5 | H_ttt | H_gtt | -1 | 1 | 0.595 | -0.25 | -0.28 |
| 6 | H_ttt | H_tgt | -1 | 1 | 0.604 | -0.18 | -0.21 |
| 7 | H_ttt | H_tgg | -1 | 1 | 0.934 | -0.76 | -0.84 |
| 8 | H_ttt | H_gtg | -1 | 1 | 1.178 | -0.52 | -0.57 |
| 9 | H_ttt | H_g+t+g- | -1 | 1 | 1.302 | -0.47 | -0.52 |
| 10 | H_ttt | H_ggg | -1 | 1 | 1.250 | -1.31 | -1.40 |
| 11 | H_ttt | H_g+x-t+ | -1 | 1 | 2.632 | -0.66 | -0.73 |
| 12 | H_ttt | H_t+g+x- | -1 | 1 | 2.740 | -0.64 | -0.70 |
| 13 | H_ttt | H_g+x-g- | -1 | 1 | 3.283 | -0.93 | -1.01 |
| 14 | H_ttt | H_x+g-g- | -1 | 1 | 3.083 | -1.11 | -1.22 |
| 15 | H_ttt | H_x+g-x+ | -1 | 1 | 4.925 | -1.03 | -1.14 |
| MD | -0.66 | -0.72 | |||||
| MAD | 0.66 | 0.72 | |||||
| RMSD | 0.74 | 0.81 | |||||