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 | 1 | 2 | -1 | 1 | 37.40 | 0.85 | 0.81 | 1.50 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -0.28 | -0.34 | 0.71 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 0.43 | 0.40 | 1.50 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 0.10 | 0.01 | 1.07 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -8.03 | -8.42 | -7.07 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -3.79 | -4.34 | -3.03 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -10.26 | -11.02 | -9.66 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -5.63 | -6.31 | -4.50 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -3.15 | -4.36 | -2.60 |
| MD | -3.31 | -3.73 | -2.45 | |||||
| MAD | 3.61 | 4.00 | 3.52 | |||||
| RMSD | 5.02 | 5.49 | 4.54 | |||||