Density functional: B2PLYP
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 | -3.04 | -2.23 | -1.52 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -4.19 | -2.13 | -1.07 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -6.04 | -3.89 | -2.48 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -3.77 | -3.50 | -2.61 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.84 | -2.45 | -1.34 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.10 | -0.75 | 0.92 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -6.75 | -4.19 | -2.80 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -4.68 | -1.88 | -0.43 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -3.67 | -1.29 | 0.86 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -3.24 | -3.23 | -2.58 |
| 11 | br | br2 | 2 | -1 | 53.17 | -3.04 | -3.02 | -2.06 |
| MD | -3.94 | -2.60 | -1.37 | |||||
| MAD | 3.94 | 2.60 | 1.70 | |||||
| RMSD | 4.16 | 2.79 | 1.88 | |||||