Density functional: B1LYP
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 | -7.10 | -5.57 | -2.13 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -9.46 | -5.57 | -0.09 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -12.71 | -8.66 | -1.06 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -8.18 | -7.66 | -4.83 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -6.91 | -6.17 | -1.90 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -7.89 | -5.31 | 2.49 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -14.04 | -9.15 | -4.21 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -11.63 | -6.29 | -0.18 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -9.14 | -4.58 | 4.45 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -6.97 | -6.96 | -5.08 |
| 11 | br | br2 | 2 | -1 | 53.17 | -6.36 | -6.32 | -2.97 |
| MD | -9.13 | -6.57 | -1.41 | |||||
| MAD | 9.13 | 6.57 | 2.67 | |||||
| RMSD | 9.46 | 6.71 | 3.18 | |||||