Density functional: N12
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | -0.56 | -0.59 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -2.96 | -2.99 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -2.24 | -2.21 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -3.56 | -3.65 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -14.50 | -15.01 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -10.55 | -11.34 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -19.47 | -20.52 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -13.30 | -14.24 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -11.51 | -13.20 |
| MD | -8.74 | -9.30 | |||||
| MAD | 8.74 | 9.30 | |||||
| RMSD | 10.73 | 11.45 | |||||