Density functional: B97-2
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 | -3.32 | -3.78 | -4.19 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.20 | 2.40 | 2.84 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -5.19 | -3.81 | -4.09 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -3.77 | -5.43 | -6.52 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -3.96 | -4.13 | -5.71 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -0.30 | -1.19 | -5.02 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 1.14 | 0.14 | -6.44 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -2.33 | -3.69 | -8.72 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -3.19 | -3.37 | -5.04 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.63 | -0.82 | -0.99 |
| MD | -1.83 | -2.37 | -4.39 | |||||
| MAD | 2.70 | 2.87 | 4.96 | |||||
| RMSD | 3.09 | 3.29 | 5.35 | |||||