Density functional: LC-ωhPBE
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 | -0.07 | -0.99 | -0.39 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | -0.45 | -0.65 | -0.28 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.75 | -1.93 | -1.68 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 0.19 | -0.66 | -0.17 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.41 | 1.22 | 1.42 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.33 | -1.58 | -1.39 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.63 | -1.91 | -1.73 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.03 | -1.54 | -1.23 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.28 | -1.63 | -1.39 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.92 | -1.30 | -1.09 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.48 | 0.45 | 0.42 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.56 | 0.55 | 0.51 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.10 | -0.16 | -0.14 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.69 | 1.77 | 1.74 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | 0.53 | 0.37 | 0.51 |
| MD | -0.25 | -0.53 | -0.33 | |||||
| MAD | 0.90 | 1.11 | 0.94 | |||||
| RMSD | 1.06 | 1.26 | 1.11 | |||||