Density functional: B2GPPLYP
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 | -2.61 | -2.75 | -2.77 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.88 | 3.64 | 3.84 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -1.81 | -1.38 | -1.61 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | 0.02 | -0.47 | -0.51 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -0.62 | -0.67 | -0.97 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 0.26 | -0.03 | -0.58 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 1.93 | 1.60 | 0.35 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -1.39 | -1.79 | -2.57 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | 0.41 | 0.36 | 0.24 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 1.08 | 1.02 | 1.05 |
| MD | 0.12 | -0.05 | -0.35 | |||||
| MAD | 1.40 | 1.37 | 1.45 | |||||
| RMSD | 1.81 | 1.74 | 1.86 | |||||