Density functional: OPBE
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 | -6.54 | -7.71 | -8.45 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | -1.16 | -1.85 | -1.35 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -11.01 | -8.60 | -8.84 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -12.95 | -17.78 | -19.05 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -9.06 | -9.95 | -12.29 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.12 | -4.71 | -7.43 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -4.98 | -8.78 | -13.55 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -6.84 | -12.29 | -17.63 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -12.06 | -12.17 | -12.85 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.69 | -2.37 | -2.65 |
| MD | -6.84 | -8.62 | -10.41 | |||||
| MAD | 6.84 | 8.62 | 10.41 | |||||
| RMSD | 8.00 | 9.78 | 11.78 | |||||