Density functional: M06
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 | geh3 | ge2h6 | 2 | -1 | 73.82 | 1.86 | 1.97 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | 0.36 | 1.27 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -3.90 | -3.00 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 0.48 | 0.51 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -1.86 | -1.83 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -0.13 | 0.15 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -3.09 | -2.40 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -2.21 | -1.54 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | 1.63 | 2.28 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 1.46 | 1.46 |
| 11 | br | br2 | 2 | -1 | 53.17 | -3.12 | -3.12 |
| MD | -0.77 | -0.39 | |||||
| MAD | 1.83 | 1.78 | |||||
| RMSD | 2.16 | 1.99 | |||||