Density functional: B2GPPLYP
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 | -2.05 | -1.47 | 0.28 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -2.85 | -1.40 | 1.79 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -3.85 | -2.33 | 2.79 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -3.37 | -3.17 | -2.10 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.52 | -2.24 | -0.32 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -1.74 | -0.77 | 3.23 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -4.94 | -3.11 | -1.46 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -3.09 | -1.09 | 1.30 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -2.87 | -1.17 | 3.03 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -3.54 | -3.53 | -2.83 |
| 11 | br | br2 | 2 | -1 | 53.17 | -3.33 | -3.32 | -1.85 |
| MD | -3.11 | -2.15 | 0.35 | |||||
| MAD | 3.11 | 2.15 | 1.91 | |||||
| RMSD | 3.22 | 2.35 | 2.14 | |||||