Density functional: B3PW91
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 | -5.06 | -3.54 | -2.31 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -7.81 | -3.63 | -2.04 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -9.25 | -4.80 | -2.87 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -2.44 | -1.93 | -0.17 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.14 | -1.41 | 0.52 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -4.33 | -1.59 | 0.91 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -10.07 | -4.74 | -1.91 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -8.34 | -2.60 | 0.12 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -7.28 | -2.35 | 1.23 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.85 | -0.83 | 0.41 |
| 11 | br | br2 | 2 | -1 | 53.17 | -1.19 | -1.15 | 0.50 |
| MD | -5.34 | -2.60 | -0.51 | |||||
| MAD | 5.34 | 2.60 | 1.18 | |||||
| RMSD | 6.24 | 2.92 | 1.49 | |||||