Density functional: PW91P86
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | ed1 | ts1 | -1 | 1 | 25.65 | -10.43 | -10.59 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.07 | 2.78 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -11.15 | -10.66 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -13.55 | -14.14 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -10.94 | -11.00 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -7.68 | -7.99 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -4.46 | -4.79 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -16.04 | -16.52 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -8.73 | -8.80 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.12 | -2.19 |
| MD | -8.20 | -8.39 | |||||
| MAD | 8.82 | 8.95 | |||||
| RMSD | 9.81 | 9.98 | |||||