Density functional: HSE03
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 | -2.47 | -1.63 | 1.65 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -4.88 | -2.51 | 4.86 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -6.02 | -3.58 | 8.09 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -1.25 | -0.98 | 0.66 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.64 | -0.25 | 2.97 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.04 | -0.61 | 7.42 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -7.50 | -4.73 | -1.64 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.34 | -2.34 | 2.46 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -4.28 | -1.69 | 7.40 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.26 | -0.25 | 0.78 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.21 | -0.19 | 2.18 |
| MD | -3.17 | -1.71 | 3.35 | |||||
| MAD | 3.17 | 1.71 | 3.65 | |||||
| RMSD | 3.99 | 2.21 | 4.52 | |||||