Density functional: TPSS0
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 | ed1 | ts1 | -1 | 1 | 25.65 | -3.41 | -3.65 | -3.82 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.95 | 1.56 | 1.84 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -2.79 | -2.18 | -2.30 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -2.04 | -2.90 | -3.42 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.61 | -4.80 | -5.43 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.64 | -3.14 | -4.09 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.13 | -1.68 | -3.63 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -3.02 | -3.43 | -5.52 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -2.93 | -3.00 | -3.08 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.07 | -2.08 | -2.18 |
| MD | -2.27 | -2.53 | -3.16 | |||||
| MAD | 2.66 | 2.84 | 3.53 | |||||
| RMSD | 2.81 | 2.99 | 3.73 | |||||