Density functional: revTPSS
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 | 0.86 | -0.16 | 0.49 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.42 | 2.16 | 2.59 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.07 | -1.23 | -0.99 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 0.89 | -0.05 | 0.47 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 3.15 | 2.97 | 3.18 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.05 | -2.30 | -2.13 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.78 | -2.06 | -1.92 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.62 | -1.14 | -0.88 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.25 | -1.60 | -1.41 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.26 | -1.65 | -1.48 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.10 | -0.14 | -0.16 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.43 | 0.41 | 0.37 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.16 | -0.23 | -0.22 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 3.01 | 3.11 | 3.06 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.28 | -0.44 | -0.34 |
| MD | 0.15 | -0.16 | 0.04 | |||||
| MAD | 1.29 | 1.31 | 1.31 | |||||
| RMSD | 1.61 | 1.66 | 1.66 | |||||