Density functional: BP86
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 | -10.18 | -10.56 | -10.64 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.82 | 2.16 | 2.70 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -11.16 | -10.15 | -10.61 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -11.21 | -12.55 | -12.77 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -9.19 | -9.48 | -10.20 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -5.28 | -5.94 | -7.03 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -2.93 | -3.59 | -6.06 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -13.32 | -13.78 | -16.23 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -8.29 | -8.35 | -8.42 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.04 | -2.02 | -2.12 |
| MD | -7.08 | -7.43 | -8.14 | |||||
| MAD | 7.64 | 7.86 | 8.68 | |||||
| RMSD | 8.56 | 8.82 | 9.62 | |||||