Density functional: revPBE
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 | -9.28 | -9.90 | -10.19 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.93 | 1.10 | 1.73 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -10.80 | -9.28 | -9.72 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -9.55 | -12.08 | -12.57 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.97 | -7.29 | -8.58 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -1.80 | -3.15 | -4.48 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.30 | -2.84 | -5.67 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -8.63 | -10.88 | -13.82 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -8.51 | -8.75 | -8.83 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.31 | -2.63 | -2.67 |
| MD | -5.72 | -6.57 | -7.48 | |||||
| MAD | 6.11 | 6.79 | 7.83 | |||||
| RMSD | 7.10 | 7.77 | 8.73 | |||||