Density functional: B3P86
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 | -4.60 | -3.52 | -2.76 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -7.38 | -4.17 | -2.52 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.69 | -5.27 | -3.45 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -2.21 | -1.84 | -0.83 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -1.84 | -1.33 | -0.20 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -3.99 | -1.99 | -0.33 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -9.42 | -5.46 | -3.66 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -7.60 | -3.38 | -1.59 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -6.58 | -2.93 | -0.30 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.35 | -0.34 | 0.40 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.75 | -0.73 | 0.26 |
| MD | -4.85 | -2.81 | -1.36 | |||||
| MAD | 4.85 | 2.81 | 1.48 | |||||
| RMSD | 5.77 | 3.26 | 1.98 | |||||