Density functional: rPW86PBE
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 | -10.34 | -10.53 | -10.66 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 4.64 | 4.35 | 4.55 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -9.63 | -9.21 | -9.27 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -7.71 | -8.36 | -8.78 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.73 | -6.90 | -7.38 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.71 | -3.09 | -3.75 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 0.20 | -0.19 | -1.54 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -10.54 | -10.70 | -12.33 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -6.00 | -6.03 | -6.08 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.77 | -0.74 | -0.84 |
| MD | -4.96 | -5.14 | -5.61 | |||||
| MAD | 5.93 | 6.01 | 6.52 | |||||
| RMSD | 6.94 | 7.02 | 7.47 | |||||