Density functional: PBE1KCIS
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 | 0.30 | 0.10 | 0.06 |
| 2 | P_TT | P_TG | -1 | 1 | 0.614 | 0.30 | 0.09 | 0.04 |
| 3 | P_TT | P_GG | -1 | 1 | 0.961 | 0.76 | 0.08 | 0.07 |
| 4 | P_TT | P_GX | -1 | 1 | 2.813 | 0.70 | 0.12 | 0.08 |
| 5 | H_ttt | H_gtt | -1 | 1 | 0.595 | 0.31 | 0.09 | 0.03 |
| 6 | H_ttt | H_tgt | -1 | 1 | 0.604 | 0.36 | 0.13 | 0.07 |
| 7 | H_ttt | H_tgg | -1 | 1 | 0.934 | 0.94 | 0.20 | 0.17 |
| 8 | H_ttt | H_gtg | -1 | 1 | 1.178 | 0.71 | 0.21 | 0.12 |
| 9 | H_ttt | H_g+t+g- | -1 | 1 | 1.302 | 0.57 | 0.16 | 0.04 |
| 10 | H_ttt | H_ggg | -1 | 1 | 1.250 | 1.50 | 0.28 | 0.31 |
| 11 | H_ttt | H_g+x-t+ | -1 | 1 | 2.632 | 0.82 | 0.17 | 0.10 |
| 12 | H_ttt | H_t+g+x- | -1 | 1 | 2.740 | 0.77 | 0.14 | 0.08 |
| 13 | H_ttt | H_g+x-g- | -1 | 1 | 3.283 | 1.05 | 0.24 | 0.12 |
| 14 | H_ttt | H_x+g-g- | -1 | 1 | 3.083 | 1.30 | 0.11 | 0.09 |
| 15 | H_ttt | H_x+g-x+ | -1 | 1 | 4.925 | 1.31 | 0.15 | 0.08 |
| MD | 0.78 | 0.15 | 0.10 | |||||
| MAD | 0.78 | 0.15 | 0.10 | |||||
| RMSD | 0.87 | 0.16 | 0.12 | |||||