Density functional: X3LYP
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 | 0.33 | 0.11 | 0.03 |
| 2 | P_TT | P_TG | -1 | 1 | 0.614 | 0.26 | 0.03 | -0.06 |
| 3 | P_TT | P_GG | -1 | 1 | 0.961 | 0.92 | 0.19 | 0.07 |
| 4 | P_TT | P_GX | -1 | 1 | 2.813 | 0.73 | 0.07 | -0.05 |
| 5 | H_ttt | H_gtt | -1 | 1 | 0.595 | 0.24 | -0.01 | -0.10 |
| 6 | H_ttt | H_tgt | -1 | 1 | 0.604 | 0.30 | 0.04 | -0.06 |
| 7 | H_ttt | H_tgg | -1 | 1 | 0.934 | 0.99 | 0.18 | 0.04 |
| 8 | H_ttt | H_gtg | -1 | 1 | 1.178 | 0.70 | 0.15 | -0.01 |
| 9 | H_ttt | H_g+t+g- | -1 | 1 | 1.302 | 0.55 | 0.10 | -0.10 |
| 10 | H_ttt | H_ggg | -1 | 1 | 1.250 | 1.61 | 0.30 | 0.13 |
| 11 | H_ttt | H_g+x-t+ | -1 | 1 | 2.632 | 0.83 | 0.07 | -0.06 |
| 12 | H_ttt | H_t+g+x- | -1 | 1 | 2.740 | 0.72 | 0.00 | -0.13 |
| 13 | H_ttt | H_g+x-g- | -1 | 1 | 3.283 | 1.10 | 0.18 | -0.05 |
| 14 | H_ttt | H_x+g-g- | -1 | 1 | 3.083 | 1.41 | 0.06 | -0.10 |
| 15 | H_ttt | H_x+g-x+ | -1 | 1 | 4.925 | 1.35 | 0.05 | -0.18 |
| MD | 0.80 | 0.10 | -0.04 | |||||
| MAD | 0.80 | 0.10 | 0.08 | |||||
| RMSD | 0.90 | 0.13 | 0.09 | |||||