Density functional: RPBE
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 | -9.18 | -9.90 | -10.74 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.95 | 1.46 | 1.43 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -10.65 | -9.26 | -9.04 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -9.11 | -12.20 | -13.90 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.32 | -6.84 | -9.46 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -1.08 | -2.75 | -7.35 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -0.66 | -2.97 | -10.32 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -7.66 | -11.12 | -17.49 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -8.28 | -8.43 | -10.79 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.58 | -3.05 | -3.53 |
| MD | -5.36 | -6.51 | -9.12 | |||||
| MAD | 5.75 | 6.80 | 9.40 | |||||
| RMSD | 6.78 | 7.76 | 10.38 | |||||