Density functional: PWPB95
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 | 1.04 | 0.57 | 0.92 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 1.24 | 1.13 | 1.30 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.06 | -1.15 | -1.04 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 0.99 | 0.56 | 0.85 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -0.02 | -0.11 | -0.03 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.88 | -1.01 | -0.90 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -0.92 | -1.05 | -0.95 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.30 | -0.55 | -0.36 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.47 | -0.64 | -0.50 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.37 | -0.56 | -0.41 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.13 | 0.12 | 0.12 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.44 | 0.43 | 0.42 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.06 | -0.09 | -0.07 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.48 | 0.52 | 0.50 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.97 | -1.05 | -0.97 |
| MD | -0.05 | -0.19 | -0.08 | |||||
| MAD | 0.63 | 0.64 | 0.62 | |||||
| RMSD | 0.74 | 0.73 | 0.73 | |||||