Density functional: MPW1KCIS
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 | -5.21 | -3.50 | 3.59 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -7.81 | -3.89 | 7.23 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -10.26 | -6.11 | 11.85 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.18 | 0.41 | 5.03 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -1.23 | -0.38 | 7.67 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -3.17 | -0.35 | 15.04 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -8.63 | -3.39 | 3.31 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -7.82 | -2.04 | 7.42 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -6.37 | -1.51 | 13.70 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 1.69 | 1.71 | 4.65 |
| 11 | br | br2 | 2 | -1 | 53.17 | 0.17 | 0.22 | 6.31 |
| MD | -4.44 | -1.71 | 7.80 | |||||
| MAD | 4.78 | 2.14 | 7.80 | |||||
| RMSD | 5.91 | 2.80 | 8.69 | |||||