Density functional: PWPB95
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 | -2.24 | -2.37 | -2.33 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 0.06 | -0.17 | 0.05 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -1.12 | -0.72 | -1.02 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -1.94 | -2.37 | -2.22 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -2.09 | -2.14 | -2.35 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -0.94 | -1.21 | -1.40 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -0.84 | -1.16 | -1.81 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -0.34 | -0.71 | -0.97 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -2.87 | -2.91 | -2.90 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.83 | -0.88 | -0.83 |
| MD | -1.31 | -1.46 | -1.58 | |||||
| MAD | 1.33 | 1.46 | 1.59 | |||||
| RMSD | 1.58 | 1.70 | 1.79 | |||||