Density functional: M062X
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 | -9.30 | -9.26 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -11.11 | -10.69 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -16.62 | -16.23 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.34 | -0.33 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -6.98 | -6.97 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -14.92 | -14.85 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -3.43 | -3.22 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -8.22 | -8.01 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -13.75 | -13.54 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 0.51 | 0.51 |
| 11 | br | br2 | 2 | -1 | 53.17 | -6.14 | -6.14 |
| MD | -8.21 | -8.07 | |||||
| MAD | 8.30 | 8.16 | |||||
| RMSD | 9.83 | 9.67 | |||||