Density functional: LC-ωhPBE
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 | 1.26 | 1.00 | 0.96 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | -1.51 | -1.91 | -1.58 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | 0.75 | 1.47 | 1.11 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | 0.17 | -0.75 | -0.84 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -3.04 | -3.18 | -3.71 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -1.83 | -2.43 | -3.06 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -0.82 | -1.54 | -3.06 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | 4.13 | 3.32 | 2.17 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | 0.18 | 0.07 | 0.06 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 0.95 | 0.84 | 0.89 |
| MD | 0.02 | -0.31 | -0.71 | |||||
| MAD | 1.46 | 1.65 | 1.74 | |||||
| RMSD | 1.89 | 1.93 | 2.08 | |||||