Density functional: mPWLYP
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 | -10.52 | -10.74 | -10.85 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 5.13 | 4.78 | 5.04 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -10.64 | -10.12 | -10.27 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -6.18 | -6.95 | -7.28 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -5.53 | -5.72 | -6.23 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -1.62 | -2.07 | -2.71 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 2.35 | 1.87 | 0.53 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -8.48 | -8.79 | -10.34 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -4.83 | -4.88 | -4.89 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.60 | -1.60 | -1.66 |
| MD | -4.19 | -4.42 | -4.87 | |||||
| MAD | 5.69 | 5.75 | 5.98 | |||||
| RMSD | 6.52 | 6.58 | 6.94 | |||||