Density functional: BMK
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 | 0.50 | 0.10 | 0.20 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.79 | 2.08 | 2.73 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | 0.71 | 1.92 | 1.06 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -0.14 | -1.62 | -1.13 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -1.74 | -1.88 | -2.47 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -0.22 | -0.99 | -1.64 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -0.52 | -1.37 | -3.36 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | 1.13 | -0.07 | -0.99 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -0.44 | -0.61 | -0.56 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -3.72 | -3.89 | -3.76 |
| MD | -0.17 | -0.63 | -0.99 | |||||
| MAD | 1.19 | 1.45 | 1.79 | |||||
| RMSD | 1.65 | 1.80 | 2.13 | |||||