Density functional: BHLYP
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) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | geh3 | ge2h6 | 2 | -1 | 73.82 | -5.85 | -4.69 | -3.33 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -8.05 | -4.96 | -3.29 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -9.57 | -6.35 | -4.05 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -10.12 | -9.74 | -8.12 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -9.32 | -8.77 | -6.75 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -10.52 | -8.56 | -5.57 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -12.76 | -8.98 | -6.42 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -11.33 | -7.22 | -4.52 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -10.57 | -7.05 | -3.39 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -11.50 | -11.49 | -10.37 |
| 11 | br | br2 | 2 | -1 | 53.17 | -10.57 | -10.54 | -8.86 |
| MD | -10.01 | -8.03 | -5.88 | |||||
| MAD | 10.01 | 8.03 | 5.88 | |||||
| RMSD | 10.17 | 8.30 | 6.33 | |||||