Density functional: OLYP
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 | -7.36 | -8.65 | -9.45 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.90 | 1.74 | 1.83 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -10.42 | -7.95 | -8.17 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -7.10 | -12.26 | -13.60 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.58 | -5.75 | -8.15 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 1.67 | -1.15 | -4.13 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 1.47 | -3.10 | -7.91 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -2.46 | -8.81 | -14.15 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -7.48 | -7.35 | -8.49 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.54 | -2.23 | -2.66 |
| MD | -3.59 | -5.55 | -7.49 | |||||
| MAD | 4.60 | 5.90 | 7.85 | |||||
| RMSD | 5.54 | 6.87 | 8.77 | |||||