Density functional: MPWB1K
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 | 1.02 | 0.82 | 0.88 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 0.57 | 0.23 | 0.56 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | 0.87 | 1.47 | 1.02 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -0.86 | -1.54 | -1.28 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -3.13 | -3.20 | -3.51 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -1.92 | -2.31 | -2.57 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.59 | -2.03 | -2.89 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | 1.53 | 0.96 | 0.63 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -2.71 | -2.78 | -2.74 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.15 | -1.23 | -1.15 |
| MD | -0.74 | -0.96 | -1.11 | |||||
| MAD | 1.54 | 1.66 | 1.72 | |||||
| RMSD | 1.73 | 1.87 | 2.01 | |||||