Density functional: DSD-BLYP
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 | -2.65 | -2.78 | -2.83 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.36 | 3.13 | 3.30 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -1.73 | -1.33 | -1.49 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -0.10 | -0.55 | -0.71 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -0.23 | -0.28 | -0.62 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 0.57 | 0.30 | -0.39 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 1.79 | 1.49 | 0.08 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -1.46 | -1.84 | -2.82 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | 0.34 | 0.29 | 0.10 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 1.24 | 1.19 | 1.19 |
| MD | 0.11 | -0.04 | -0.42 | |||||
| MAD | 1.35 | 1.32 | 1.35 | |||||
| RMSD | 1.69 | 1.64 | 1.78 | |||||