Density functional: PBEh1PBE
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 | -2.85 | -1.98 | 1.47 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.18 | -2.72 | 5.47 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -6.33 | -3.79 | 9.18 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -1.31 | -1.03 | 0.60 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.84 | -0.44 | 2.88 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.37 | -0.89 | 7.73 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -7.51 | -4.63 | -1.49 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.50 | -2.38 | 2.65 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -4.60 | -1.91 | 7.96 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.31 | -0.30 | 0.73 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.43 | -0.41 | 2.03 |
| MD | -3.39 | -1.86 | 3.56 | |||||
| MAD | 3.39 | 1.86 | 3.83 | |||||
| RMSD | 4.17 | 2.31 | 4.88 | |||||