Density functional: PKZB
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 | -8.27 | -12.77 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | -0.49 | -1.16 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -6.40 | -4.54 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -7.06 | -12.88 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -2.53 | -6.21 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 1.58 | -5.39 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -0.90 | -12.10 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -2.57 | -15.28 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -8.65 | -12.13 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -5.19 | -7.13 |
| MD | -4.05 | -8.96 | |||||
| MAD | 4.36 | 8.96 | |||||
| RMSD | 5.27 | 9.98 | |||||