Density functional: X3LYP
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 | -4.54 | -4.83 | -4.96 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 5.42 | 4.86 | 5.32 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -5.44 | -4.62 | -4.91 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -1.41 | -2.51 | -2.83 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -3.15 | -3.37 | -4.07 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -0.32 | -0.80 | -2.27 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 3.40 | 2.94 | -0.24 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -2.20 | -2.53 | -5.20 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -0.87 | -0.93 | -1.14 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.44 | -0.45 | -0.54 |
| MD | -0.96 | -1.22 | -2.08 | |||||
| MAD | 2.72 | 2.78 | 3.15 | |||||
| RMSD | 3.30 | 3.20 | 3.68 | |||||