Density functional: RPBE
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 | 1a | 1b | -1 | 1 | 4.30 | 0.86 | -0.42 | 1.58 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.05 | 1.96 | 3.70 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.12 | -1.47 | -0.60 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 1.39 | 0.20 | 2.29 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.33 | 1.02 | 1.81 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.50 | -3.07 | -2.37 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.26 | -2.93 | -2.32 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.19 | -2.27 | -1.34 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.44 | -2.20 | -1.62 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.50 | -2.29 | -1.88 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.26 | -0.30 | -0.47 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.30 | 0.27 | 0.03 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.07 | -0.17 | -0.11 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 2.16 | 2.26 | 2.60 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.51 | -1.90 | -0.92 |
| MD | -0.25 | -0.75 | 0.03 | |||||
| MAD | 1.33 | 1.51 | 1.58 | |||||
| RMSD | 1.51 | 1.81 | 1.86 | |||||