Density functional: HCTH
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 | 1.31 | -0.54 | 2.14 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.47 | 1.99 | 4.14 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.94 | -2.28 | -1.44 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 1.84 | 0.18 | 2.83 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.30 | -0.04 | 0.68 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.76 | -3.27 | -2.46 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.56 | -3.12 | -2.47 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.32 | -2.32 | -1.20 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.46 | -2.18 | -1.47 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.64 | -2.43 | -1.84 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.24 | -0.29 | -0.46 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.71 | 0.68 | 0.44 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.02 | -0.12 | -0.04 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.95 | 2.11 | 2.42 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.90 | -2.24 | -1.09 |
| MD | -0.35 | -0.92 | 0.01 | |||||
| MAD | 1.49 | 1.59 | 1.67 | |||||
| RMSD | 1.71 | 1.93 | 1.98 | |||||