Density functional: TPSS1KCIS
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 | 2.02 | 0.63 | 1.76 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.59 | 2.23 | 3.01 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.28 | -1.54 | -1.15 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.24 | 1.00 | 1.98 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.30 | 1.04 | 1.35 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.66 | -2.04 | -1.67 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.64 | -2.06 | -1.73 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.55 | -1.31 | -0.73 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.96 | -1.50 | -1.05 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.95 | -1.54 | -1.13 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.06 | -0.10 | -0.15 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.36 | 0.34 | 0.27 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.09 | -0.17 | -0.13 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.76 | 1.88 | 1.87 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.05 | -1.30 | -0.94 |
| MD | 0.13 | -0.30 | 0.10 | |||||
| MAD | 1.23 | 1.24 | 1.26 | |||||
| RMSD | 1.44 | 1.41 | 1.47 | |||||