Density functional: mPW1LYP
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | ed1 | ts1 | -1 | 1 | 25.65 | -3.85 | -4.21 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 5.72 | 5.08 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -4.57 | -3.48 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -0.10 | -1.44 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -2.24 | -2.38 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 0.36 | -0.34 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 4.25 | 3.48 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -0.72 | -1.81 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | 0.12 | -0.03 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.50 | -0.65 |
| MD | -0.15 | -0.58 | |||||
| MAD | 2.24 | 2.29 | |||||
| RMSD | 3.04 | 2.81 | |||||