Density functional: M08HX
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 | -1.59 | -1.55 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -3.45 | -3.04 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -11.41 | -11.03 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 0.33 | 0.33 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 0.27 | 0.28 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -5.38 | -5.31 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -2.25 | -2.04 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -1.47 | -1.26 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -3.97 | -3.77 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 1.91 | 1.91 |
| 11 | br | br2 | 2 | -1 | 53.17 | 1.92 | 1.92 |
| MD | -2.28 | -2.14 | |||||
| MAD | 3.09 | 2.95 | |||||
| RMSD | 4.31 | 4.14 | |||||