Density functional: M052X
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 | -0.43 | -0.35 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -2.84 | -2.11 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.11 | -7.43 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.55 | -0.54 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.55 | -2.53 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -8.89 | -8.71 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -2.77 | -2.31 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -3.02 | -2.56 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -6.61 | -6.16 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.15 | -0.15 |
| 11 | br | br2 | 2 | -1 | 53.17 | -2.32 | -2.32 |
| MD | -3.48 | -3.20 | |||||
| MAD | 3.48 | 3.20 | |||||
| RMSD | 4.53 | 4.24 | |||||