Density functional: LC-ωhPBE
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 | -3.32 | -2.21 | -1.18 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.81 | -2.94 | -1.23 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -4.66 | -1.71 | 0.58 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -4.89 | -4.51 | -3.32 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -6.18 | -5.63 | -4.10 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -9.54 | -7.71 | -5.21 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -8.55 | -4.99 | -3.13 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -8.29 | -4.42 | -2.38 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -10.05 | -6.75 | -3.60 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -4.82 | -4.81 | -3.94 |
| 11 | br | br2 | 2 | -1 | 53.17 | -6.91 | -6.88 | -5.54 |
| MD | -6.64 | -4.78 | -3.00 | |||||
| MAD | 6.64 | 4.78 | 3.11 | |||||
| RMSD | 6.96 | 5.12 | 3.48 | |||||