Density functional: PBEhPBE
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 | -10.02 | -10.29 | -10.27 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.82 | 2.37 | 2.78 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -10.49 | -9.70 | -10.17 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -12.50 | -13.40 | -13.31 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -9.93 | -10.03 | -10.56 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -5.88 | -6.41 | -7.32 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -3.88 | -4.48 | -6.87 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -13.84 | -14.59 | -15.78 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -8.80 | -8.89 | -9.02 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.35 | -1.45 | -1.38 |
| MD | -7.39 | -7.69 | -8.19 | |||||
| MAD | 7.95 | 8.16 | 8.75 | |||||
| RMSD | 8.91 | 9.17 | 9.69 | |||||