Density functional: PBE0
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 | 3.16 | 2.35 | 2.85 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.47 | 3.24 | 3.59 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.02 | -1.12 | -0.96 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 3.55 | 2.77 | 3.18 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.50 | 0.38 | 0.51 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.96 | -1.14 | -1.02 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.00 | -1.21 | -1.10 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 0.19 | -0.20 | -0.00 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.29 | -0.55 | -0.41 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.32 | -0.62 | -0.48 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.08 | 0.05 | 0.03 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.54 | 0.52 | 0.50 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.08 | -0.14 | -0.12 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.41 | 0.49 | 0.45 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.64 | -1.75 | -1.68 |
| MD | 0.44 | 0.20 | 0.36 | |||||
| MAD | 1.15 | 1.10 | 1.13 | |||||
| RMSD | 1.66 | 1.47 | 1.60 | |||||