Density functional: BPBE
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 | -9.69 | -10.18 | -10.34 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.14 | 1.23 | 1.95 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -11.18 | -9.80 | -10.40 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -10.94 | -12.69 | -13.15 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -8.99 | -9.33 | -10.32 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -4.39 | -5.21 | -6.68 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -3.19 | -4.03 | -7.12 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -11.96 | -12.65 | -15.96 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -8.95 | -9.05 | -9.13 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.75 | -1.76 | -1.90 |
| MD | -6.89 | -7.35 | -8.30 | |||||
| MAD | 7.32 | 7.59 | 8.69 | |||||
| RMSD | 8.24 | 8.59 | 9.67 | |||||