Density functional: HSE06
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 | -3.41 | -3.51 | -3.59 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.35 | 3.18 | 3.33 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -4.91 | -4.76 | -4.74 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -6.71 | -6.98 | -7.24 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.79 | -6.98 | -7.25 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -3.79 | -3.88 | -4.46 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.96 | -1.99 | -3.18 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -6.42 | -5.99 | -7.40 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -4.09 | -4.03 | -4.09 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.37 | -0.23 | -0.37 |
| MD | -3.51 | -3.52 | -3.90 | |||||
| MAD | 4.18 | 4.15 | 4.56 | |||||
| RMSD | 4.63 | 4.62 | 5.03 | |||||