Density functional: PBE
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 | -9.71 | -9.87 | -10.04 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.29 | 2.05 | 2.20 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -10.84 | -10.51 | -10.47 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -13.11 | -13.64 | -14.19 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -10.41 | -10.57 | -11.04 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -6.26 | -6.58 | -7.30 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -4.50 | -4.81 | -6.23 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -13.99 | -14.04 | -15.81 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -9.45 | -9.46 | -9.54 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.76 | -1.71 | -1.84 |
| MD | -7.77 | -7.91 | -8.43 | |||||
| MAD | 8.23 | 8.32 | 8.87 | |||||
| RMSD | 9.19 | 9.30 | 9.87 | |||||