Density functional: MPWB1K
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 | -1.52 | -0.70 | 0.05 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.00 | -2.97 | -0.88 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -5.10 | -2.98 | -0.19 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 0.28 | 0.56 | 1.20 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.93 | -0.54 | 0.47 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -3.92 | -2.58 | -0.44 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -3.53 | -0.99 | -0.09 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -3.67 | -0.89 | 0.36 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -4.76 | -2.40 | 0.27 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.34 | -0.33 | 0.16 |
| 11 | br | br2 | 2 | -1 | 53.17 | -1.72 | -1.70 | -0.80 |
| MD | -2.75 | -1.41 | 0.01 | |||||
| MAD | 2.80 | 1.51 | 0.45 | |||||
| RMSD | 3.32 | 1.81 | 0.57 | |||||