Density functional: X3LYP
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 | 2.30 | 0.97 | 1.94 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.57 | 2.13 | 2.86 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.70 | -1.84 | -1.60 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.43 | 1.16 | 2.03 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -0.26 | -0.42 | -0.23 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.36 | -1.65 | -1.42 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.55 | -1.87 | -1.68 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.58 | -1.19 | -0.82 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.69 | -1.12 | -0.83 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.72 | -1.23 | -0.93 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.06 | -0.11 | -0.14 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.21 | 0.16 | 0.14 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | 0.01 | -0.09 | -0.04 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.97 | 1.08 | 1.05 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.43 | -1.63 | -1.42 |
| MD | 0.01 | -0.38 | -0.07 | |||||
| MAD | 1.12 | 1.11 | 1.14 | |||||
| RMSD | 1.40 | 1.28 | 1.39 | |||||