Density functional: MPW2PLYP
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 | -3.14 | -3.28 | -3.28 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 4.38 | 4.14 | 4.34 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -2.51 | -2.08 | -2.36 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -0.29 | -0.77 | -0.75 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -1.25 | -1.30 | -1.55 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 0.00 | -0.28 | -0.47 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 2.36 | 2.03 | 1.55 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -1.40 | -1.80 | -2.17 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | 0.29 | 0.24 | 0.26 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 0.63 | 0.57 | 0.61 |
| MD | -0.09 | -0.25 | -0.38 | |||||
| MAD | 1.62 | 1.65 | 1.73 | |||||
| RMSD | 2.12 | 2.06 | 2.14 | |||||