Density functional: PBEh1PBE
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 | -3.24 | -3.43 | -3.44 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.17 | 2.86 | 3.16 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -4.71 | -4.17 | -4.46 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -6.50 | -7.16 | -7.15 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.67 | -6.79 | -7.24 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -3.74 | -4.17 | -4.93 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -2.01 | -2.53 | -4.66 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -6.03 | -6.50 | -7.61 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -4.05 | -4.12 | -4.17 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.38 | -0.43 | -0.39 |
| MD | -3.42 | -3.65 | -4.09 | |||||
| MAD | 4.05 | 4.22 | 4.72 | |||||
| RMSD | 4.48 | 4.67 | 5.17 | |||||