Density functional: M05
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 | -1.29 | -1.40 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | -1.20 | -1.36 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -3.97 | -3.68 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -6.19 | -6.53 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | 0.41 | 0.32 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 3.83 | 3.56 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 2.77 | 2.43 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | 3.60 | 3.38 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -5.60 | -5.64 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.61 | -2.63 |
| MD | -1.02 | -1.15 | |||||
| MAD | 3.15 | 3.09 | |||||
| RMSD | 3.62 | 3.59 | |||||