Density functional: PBEh1PBE
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 | 3.10 | 2.32 | 2.85 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.41 | 3.22 | 3.55 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.24 | -1.36 | -1.18 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 3.44 | 2.71 | 3.14 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.42 | 0.27 | 0.40 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.08 | -1.27 | -1.11 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.16 | -1.37 | -1.22 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.02 | -0.41 | -0.14 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.44 | -0.70 | -0.49 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.47 | -0.76 | -0.55 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.07 | 0.04 | 0.03 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.53 | 0.52 | 0.49 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.06 | -0.12 | -0.09 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.55 | 0.62 | 0.60 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.65 | -1.77 | -1.64 |
| MD | 0.36 | 0.13 | 0.31 | |||||
| MAD | 1.18 | 1.16 | 1.17 | |||||
| RMSD | 1.65 | 1.50 | 1.61 | |||||