Density functional: PW6B95
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 | -2.64 | -1.95 | -1.49 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.90 | -4.00 | -2.78 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -7.69 | -5.73 | -4.15 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.06 | 0.17 | 0.67 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.95 | -0.63 | 0.08 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.79 | -1.64 | -0.32 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -5.42 | -3.19 | -2.50 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -4.79 | -2.36 | -1.52 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -4.15 | -2.07 | -0.34 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 0.70 | 0.71 | 1.10 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.50 | -0.49 | 0.17 |
| MD | -3.11 | -1.92 | -1.01 | |||||
| MAD | 3.24 | 2.08 | 1.38 | |||||
| RMSD | 4.04 | 2.64 | 1.85 | |||||