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 | C1 | C2 | -1 | 1 | 0.86 | 0.09 | 0.05 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | 0.05 | 0.13 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | 0.03 | 0.07 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | 0.88 | 0.92 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | 1.06 | 1.13 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | -0.35 | -0.39 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | -0.41 | -0.45 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | 0.99 | 1.08 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | 1.03 | 1.12 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | -0.15 | -0.14 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | -0.10 | -0.09 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | 1.67 | 1.69 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | 0.42 | 0.48 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -0.07 | -0.05 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | -0.14 | -0.14 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | -2.12 | -2.35 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | -0.07 | -0.31 |
| MD | 0.17 | 0.16 | |||||
| MAD | 0.57 | 0.62 | |||||
| RMSD | 0.83 | 0.90 | |||||