Density functional: M06L
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 | 0.10 | 0.15 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -3.25 | -2.79 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.24 | -7.80 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 1.60 | 1.61 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -1.76 | -1.75 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -0.29 | -0.21 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -4.28 | -4.03 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -4.37 | -4.13 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -0.80 | -0.56 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 2.58 | 2.58 |
| 11 | br | br2 | 2 | -1 | 53.17 | -2.55 | -2.55 |
| MD | -1.93 | -1.77 | |||||
| MAD | 2.71 | 2.56 | |||||
| RMSD | 3.51 | 3.32 | |||||