Density functional: PBE0
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 | -2.98 | -3.16 | -3.25 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.77 | 2.50 | 2.71 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -4.99 | -4.56 | -4.70 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -6.98 | -7.59 | -7.84 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -7.03 | -7.17 | -7.59 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -4.03 | -4.42 | -4.93 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -2.49 | -2.94 | -4.04 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -6.17 | -6.47 | -7.66 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -4.55 | -4.61 | -4.61 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.68 | -0.69 | -0.73 |
| MD | -3.71 | -3.91 | -4.26 | |||||
| MAD | 4.27 | 4.41 | 4.81 | |||||
| RMSD | 4.70 | 4.88 | 5.29 | |||||