Density functional: M08HX
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 | 0.06 | 0.06 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.59 | 1.60 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | 1.90 | 1.90 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -1.47 | -1.41 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -0.57 | -0.57 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -0.22 | -0.24 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 0.07 | 0.05 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -1.14 | -1.12 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -0.42 | -0.41 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.89 | -2.89 |
| MD | -0.31 | -0.30 | |||||
| MAD | 1.04 | 1.02 | |||||
| RMSD | 1.36 | 1.35 | |||||