Density functional: HSE03
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 | -3.25 | -3.44 | -3.46 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.51 | 3.20 | 3.48 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -4.67 | -4.13 | -4.41 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -6.32 | -6.95 | -7.00 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.76 | -6.88 | -7.32 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -3.79 | -4.21 | -5.00 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.72 | -2.23 | -4.31 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -6.34 | -6.82 | -7.98 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -3.73 | -3.80 | -3.88 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.10 | -0.16 | -0.12 |
| MD | -3.32 | -3.54 | -4.00 | |||||
| MAD | 4.02 | 4.18 | 4.70 | |||||
| RMSD | 4.49 | 4.67 | 5.18 | |||||