Density functional: B3P86
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 | -4.74 | -5.00 | -5.06 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.55 | 3.13 | 3.48 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -6.37 | -5.74 | -6.02 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -6.19 | -7.09 | -7.23 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.52 | -6.74 | -7.26 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -3.59 | -4.08 | -4.72 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.06 | -1.54 | -3.03 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -6.94 | -7.20 | -8.76 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -4.07 | -4.10 | -4.11 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.90 | -0.87 | -0.93 |
| MD | -3.68 | -3.92 | -4.36 | |||||
| MAD | 4.39 | 4.55 | 5.06 | |||||
| RMSD | 4.86 | 5.02 | 5.52 | |||||