Density functional: ωB97X-D3
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. | D3(0) | ||
|---|---|---|---|---|---|---|
| 1 | ed1 | ts1 | -1 | 1 | 25.65 | -0.69 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.39 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -0.62 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -0.04 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -1.53 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 0.04 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 1.75 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | 2.63 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | 0.24 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.02 |
| MD | 0.22 | |||||
| MAD | 1.00 | |||||
| RMSD | 1.27 | |||||