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 | geh3 | ge2h6 | 2 | -1 | 73.82 | -9.93 | -9.00 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -13.69 | -10.13 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -11.35 | -6.52 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 0.18 | 0.56 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -9.47 | -8.71 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -13.65 | -11.20 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -3.00 | -1.41 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -11.35 | -9.19 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -13.63 | -10.17 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.32 | -0.12 |
| 11 | br | br2 | 2 | -1 | 53.17 | -8.11 | -7.62 |
| MD | -8.57 | -6.68 | |||||
| MAD | 8.61 | 6.79 | |||||
| RMSD | 9.91 | 7.84 | |||||