Density functional: B97-1
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 | 1.41 | 0.31 | 1.18 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.00 | 1.72 | 2.24 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.46 | -1.67 | -1.38 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 1.67 | 0.69 | 1.42 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.37 | 0.17 | 0.39 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.38 | -1.68 | -1.40 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.39 | -1.72 | -1.47 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.37 | -0.97 | -0.51 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.76 | -1.19 | -0.84 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.73 | -1.20 | -0.86 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.02 | -0.01 | -0.04 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.19 | 0.18 | 0.13 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.07 | -0.12 | -0.10 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.83 | 0.92 | 0.90 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.76 | -1.96 | -1.72 |
| MD | -0.10 | -0.44 | -0.14 | |||||
| MAD | 0.96 | 0.97 | 0.97 | |||||
| RMSD | 1.15 | 1.17 | 1.16 | |||||