Density functional: TPSS
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 | 2.31 | 1.06 | 1.88 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.52 | 3.11 | 3.72 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.83 | -0.94 | -0.74 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.62 | 1.42 | 2.14 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 2.50 | 2.36 | 2.53 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.31 | -2.57 | -2.40 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.17 | -2.46 | -2.32 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.08 | -1.65 | -1.37 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.35 | -1.74 | -1.53 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.36 | -1.82 | -1.60 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.16 | -0.23 | -0.23 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.31 | 0.26 | 0.25 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.11 | -0.21 | -0.17 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 2.22 | 2.33 | 2.28 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.29 | -1.47 | -1.35 |
| MD | 0.19 | -0.17 | 0.07 | |||||
| MAD | 1.61 | 1.58 | 1.63 | |||||
| RMSD | 1.88 | 1.80 | 1.90 | |||||