Density functional: PW6B95
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 | 2.15 | 1.56 | 1.98 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.69 | 2.56 | 2.76 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.56 | -1.67 | -1.53 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.23 | 1.68 | 2.01 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -0.41 | -0.52 | -0.42 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.66 | -0.81 | -0.68 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -0.81 | -0.98 | -0.86 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 0.38 | 0.08 | 0.29 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.23 | -0.44 | -0.28 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.21 | -0.44 | -0.28 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.03 | 0.01 | 0.00 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.40 | 0.39 | 0.38 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.07 | -0.11 | -0.09 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.54 | 0.60 | 0.57 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.14 | -1.23 | -1.15 |
| MD | 0.22 | 0.05 | 0.18 | |||||
| MAD | 0.90 | 0.87 | 0.88 | |||||
| RMSD | 1.23 | 1.12 | 1.19 | |||||