Density functional: MN12L
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | ed1 | ts1 | -1 | 1 | 25.65 | -0.68 | -0.73 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.81 | 2.83 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -1.74 | -1.72 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -2.80 | -2.87 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -2.18 | -2.37 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 1.58 | 1.35 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 1.50 | 1.00 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | 2.75 | 2.55 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -2.86 | -2.83 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.10 | -2.10 |
| MD | -0.37 | -0.49 | |||||
| MAD | 2.10 | 2.03 | |||||
| RMSD | 2.21 | 2.17 | |||||