Density functional: ωB97X-D3
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. | D3(0) | ||
|---|---|---|---|---|---|---|
| 1 | geh3 | ge2h6 | 2 | -1 | 73.82 | 2.50 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | 1.69 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -1.13 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -1.72 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.28 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -3.35 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -4.34 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -3.09 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -1.95 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.67 |
| 11 | br | br2 | 2 | -1 | 53.17 | -3.35 |
| MD | -1.61 | |||||
| MAD | 2.37 | |||||
| RMSD | 2.59 | |||||