Density functional: BP86
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 | -5.85 | -4.33 | -3.03 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -8.70 | -4.50 | -2.35 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -11.27 | -6.79 | -4.23 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.67 | -0.15 | 1.50 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.24 | 0.48 | 2.45 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -1.84 | 0.91 | 3.75 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -10.73 | -5.31 | -2.76 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -8.26 | -2.46 | 0.21 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.77 | -0.78 | 3.14 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 3.17 | 3.19 | 4.37 |
| 11 | br | br2 | 2 | -1 | 53.17 | 2.36 | 2.39 | 4.07 |
| MD | -4.35 | -1.58 | 0.65 | |||||
| MAD | 5.35 | 2.84 | 2.90 | |||||
| RMSD | 6.56 | 3.53 | 3.14 | |||||