Density functional: B2PLYP
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 | -4.17 | -4.36 | -4.41 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 4.12 | 3.80 | 4.06 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -3.41 | -2.85 | -3.13 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -0.92 | -1.58 | -1.70 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -1.35 | -1.44 | -1.85 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 0.19 | -0.21 | -0.74 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 2.17 | 1.70 | 0.50 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -2.25 | -2.77 | -3.76 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -0.51 | -0.59 | -0.61 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 0.58 | 0.51 | 0.53 |
| MD | -0.56 | -0.78 | -1.11 | |||||
| MAD | 1.97 | 1.98 | 2.13 | |||||
| RMSD | 2.43 | 2.40 | 2.60 | |||||