Density functional: MPW1B95
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 | -1.95 | -1.09 | -0.54 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.47 | -3.28 | -1.68 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -6.49 | -4.21 | -2.10 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 1.45 | 1.74 | 2.32 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 0.32 | 0.74 | 1.60 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.35 | -0.92 | 0.75 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -4.02 | -1.31 | -0.66 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -3.73 | -0.76 | 0.12 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -3.87 | -1.35 | 0.77 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 2.13 | 2.14 | 2.61 |
| 11 | br | br2 | 2 | -1 | 53.17 | 0.56 | 0.58 | 1.39 |
| MD | -2.13 | -0.70 | 0.42 | |||||
| MAD | 2.94 | 1.65 | 1.32 | |||||
| RMSD | 3.48 | 1.98 | 1.53 | |||||