Density functional: PW91
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | ed1 | ts1 | -1 | 1 | 25.65 | -9.97 | -10.15 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.67 | 2.64 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -10.83 | -10.67 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -12.68 | -13.21 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -10.43 | -10.81 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -6.47 | -6.97 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -4.24 | -5.03 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -14.26 | -15.02 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -8.98 | -8.98 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.62 | -1.63 |
| MD | -7.68 | -7.98 | |||||
| MAD | 8.22 | 8.51 | |||||
| RMSD | 9.17 | 9.48 | |||||