Density functional: PBE1KCIS
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 | -3.61 | -3.94 | -3.94 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.32 | 2.73 | 3.23 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -6.42 | -5.41 | -5.97 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -7.71 | -8.95 | -8.84 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -7.49 | -7.61 | -8.25 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.57 | -3.22 | -4.47 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.38 | -2.10 | -4.99 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -4.90 | -5.90 | -7.52 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -5.23 | -5.37 | -5.64 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 0.35 | 0.21 | 0.28 |
| MD | -3.56 | -3.96 | -4.61 | |||||
| MAD | 4.30 | 4.54 | 5.31 | |||||
| RMSD | 4.91 | 5.18 | 5.84 | |||||