Density functional: HCTH
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 | 0.57 | 0.26 | 0.18 |
| 2 | P_TT | P_TG | -1 | 1 | 0.614 | 0.62 | 0.28 | 0.18 |
| 3 | P_TT | P_GG | -1 | 1 | 0.961 | 1.55 | 0.51 | 0.37 |
| 4 | P_TT | P_GX | -1 | 1 | 2.813 | 1.38 | 0.48 | 0.41 |
| 5 | H_ttt | H_gtt | -1 | 1 | 0.595 | 0.62 | 0.27 | 0.15 |
| 6 | H_ttt | H_tgt | -1 | 1 | 0.604 | 0.69 | 0.32 | 0.20 |
| 7 | H_ttt | H_tgg | -1 | 1 | 0.934 | 1.79 | 0.65 | 0.47 |
| 8 | H_ttt | H_gtg | -1 | 1 | 1.178 | 1.34 | 0.57 | 0.35 |
| 9 | H_ttt | H_g+t+g- | -1 | 1 | 1.302 | 1.16 | 0.53 | 0.30 |
| 10 | H_ttt | H_ggg | -1 | 1 | 1.250 | 2.89 | 1.00 | 0.81 |
| 11 | H_ttt | H_g+x-t+ | -1 | 1 | 2.632 | 1.55 | 0.54 | 0.41 |
| 12 | H_ttt | H_t+g+x- | -1 | 1 | 2.740 | 1.49 | 0.52 | 0.41 |
| 13 | H_ttt | H_g+x-g- | -1 | 1 | 3.283 | 2.09 | 0.83 | 0.57 |
| 14 | H_ttt | H_x+g-g- | -1 | 1 | 3.083 | 2.55 | 0.71 | 0.66 |
| 15 | H_ttt | H_x+g-x+ | -1 | 1 | 4.925 | 2.60 | 0.81 | 0.72 |
| MD | 1.53 | 0.55 | 0.41 | |||||
| MAD | 1.53 | 0.55 | 0.41 | |||||
| RMSD | 1.69 | 0.59 | 0.46 | |||||