Density functional: mPWPW91
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 | -4.88 | -3.35 | -1.69 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -7.66 | -3.77 | -1.71 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -10.38 | -6.32 | -3.50 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 0.65 | 1.16 | 3.22 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 1.06 | 1.80 | 4.33 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -0.52 | 2.06 | 5.73 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -9.24 | -4.35 | -1.12 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -6.87 | -1.53 | 1.84 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -4.47 | 0.08 | 4.65 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 4.14 | 4.16 | 5.60 |
| 11 | br | br2 | 2 | -1 | 53.17 | 3.46 | 3.50 | 5.62 |
| MD | -3.16 | -0.60 | 2.09 | |||||
| MAD | 4.85 | 2.92 | 3.55 | |||||
| RMSD | 5.83 | 3.37 | 3.92 | |||||