Density functional: mPW1PW91
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 | -3.05 | -3.33 | -3.44 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.05 | 2.59 | 2.94 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -5.01 | -4.27 | -4.54 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -5.47 | -6.46 | -6.79 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.15 | -6.33 | -6.99 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -3.09 | -3.69 | -4.63 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.44 | -2.11 | -4.21 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -5.12 | -5.72 | -7.65 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -3.88 | -3.97 | -4.02 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.58 | -0.63 | -0.66 |
| MD | -3.07 | -3.39 | -4.00 | |||||
| MAD | 3.68 | 3.91 | 4.59 | |||||
| RMSD | 4.06 | 4.30 | 5.00 | |||||