Density functional: BMK
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 | 0.40 | 2.00 | 3.64 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -3.05 | 0.54 | 4.24 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -5.72 | -1.90 | 3.08 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.23 | 0.33 | 1.77 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.93 | -2.13 | 0.13 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -5.44 | -2.80 | 1.56 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -5.45 | -0.56 | 1.27 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -6.17 | -0.77 | 1.74 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.79 | -1.26 | 3.91 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 1.78 | 1.80 | 2.89 |
| 11 | br | br2 | 2 | -1 | 53.17 | -3.32 | -3.28 | -1.29 |
| MD | -3.26 | -0.73 | 2.08 | |||||
| MAD | 3.66 | 1.58 | 2.32 | |||||
| RMSD | 4.22 | 1.83 | 2.63 | |||||