Density functional: revPBE
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 | 1.47 | -0.31 | 0.93 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.61 | 2.22 | 3.14 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.99 | -1.34 | -0.81 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.04 | 0.38 | 1.50 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.44 | 1.06 | 1.60 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.48 | -3.05 | -2.68 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.26 | -2.90 | -2.55 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.18 | -2.29 | -1.72 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.38 | -2.18 | -1.76 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.46 | -2.31 | -1.96 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.25 | -0.31 | -0.38 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.34 | 0.29 | 0.21 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.08 | -0.20 | -0.18 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 2.01 | 2.15 | 2.11 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.66 | -2.04 | -1.78 |
| MD | -0.12 | -0.72 | -0.29 | |||||
| MAD | 1.44 | 1.54 | 1.55 | |||||
| RMSD | 1.63 | 1.83 | 1.78 | |||||