Density functional: SOGGA11X
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 | -0.81 | 3.19 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -4.10 | 3.67 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -6.40 | 3.63 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.80 | 1.71 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.17 | 1.77 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -4.55 | 3.89 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -5.56 | 1.79 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.72 | 3.02 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.57 | 5.22 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -1.47 | -0.06 |
| 11 | br | br2 | 2 | -1 | 53.17 | -2.74 | -0.08 |
| MD | -3.62 | 2.52 | |||||
| MAD | 3.62 | 2.55 | |||||
| RMSD | 4.14 | 2.98 | |||||