Density functional: MPW1KCIS
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 | -5.54 | -5.97 | -6.18 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.18 | 2.43 | 2.98 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -8.25 | -6.96 | -7.41 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -8.36 | -9.90 | -10.46 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -7.88 | -8.04 | -9.19 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.51 | -3.34 | -5.90 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.37 | -2.29 | -7.37 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -6.34 | -7.60 | -11.12 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -6.29 | -6.46 | -7.26 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 0.02 | -0.16 | -0.20 |
| MD | -4.33 | -4.83 | -6.21 | |||||
| MAD | 4.97 | 5.31 | 6.81 | |||||
| RMSD | 5.73 | 6.07 | 7.49 | |||||