Density functional: B1P86
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 | -3.55 | -3.80 | -3.85 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.35 | 2.94 | 3.29 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -5.27 | -4.67 | -4.95 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -5.55 | -6.41 | -6.50 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.13 | -6.35 | -6.83 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -3.51 | -3.96 | -4.56 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.19 | -1.63 | -3.01 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -5.97 | -6.17 | -7.63 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -3.50 | -3.53 | -3.53 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.03 | -0.99 | -1.06 |
| MD | -3.23 | -3.46 | -3.86 | |||||
| MAD | 3.90 | 4.05 | 4.52 | |||||
| RMSD | 4.27 | 4.43 | 4.91 | |||||