Density functional: ωB97X-V
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. | ωB97X-V | ||
|---|---|---|---|---|---|---|
| 1 | ed1 | ts1 | -1 | 1 | 25.65 | -0.45 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 0.17 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | 0.18 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | 0.50 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -1.05 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -1.14 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 0.25 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | 2.37 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | 0.27 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.16 |
| MD | -0.11 | |||||
| MAD | 0.85 | |||||
| RMSD | 1.16 | |||||