Density functional: B3LYP
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 | -4.90 | -5.23 | -5.45 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 5.33 | 4.79 | 5.18 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -5.82 | -4.95 | -5.15 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -1.21 | -2.38 | -3.05 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -2.94 | -3.15 | -4.02 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 0.18 | -0.49 | -1.76 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 3.68 | 2.94 | 0.33 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -1.99 | -2.68 | -5.39 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -1.07 | -1.18 | -1.28 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.46 | -0.52 | -0.62 |
| MD | -0.92 | -1.28 | -2.12 | |||||
| MAD | 2.76 | 2.83 | 3.22 | |||||
| RMSD | 3.40 | 3.29 | 3.78 | |||||