Density functional: mPWPW91
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 | -9.80 | -10.16 | -10.32 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.57 | 1.96 | 2.43 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -10.97 | -9.92 | -10.33 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -11.35 | -12.63 | -13.10 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -9.39 | -9.58 | -10.45 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -5.12 | -5.87 | -7.18 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -3.31 | -4.20 | -6.98 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -12.78 | -13.76 | -16.21 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -8.71 | -8.85 | -8.96 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.63 | -1.75 | -1.77 |
| MD | -7.05 | -7.48 | -8.29 | |||||
| MAD | 7.56 | 7.87 | 8.77 | |||||
| RMSD | 8.48 | 8.83 | 9.73 | |||||