Density functional: BHLYP
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 | 2.00 | 1.74 | 1.60 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 5.76 | 5.31 | 5.65 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | 1.04 | 1.81 | 1.53 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | 5.95 | 5.01 | 4.60 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | 1.00 | 0.85 | 0.18 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 2.39 | 1.82 | 0.79 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 6.12 | 5.44 | 3.30 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | 7.00 | 6.31 | 4.39 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | 4.75 | 4.65 | 4.55 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 0.32 | 0.24 | 0.21 |
| MD | 3.63 | 3.32 | 2.68 | |||||
| MAD | 3.63 | 3.32 | 2.68 | |||||
| RMSD | 4.35 | 3.93 | 3.31 | |||||