Density functional: revTPSS0
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 | -2.53 | -1.62 | -0.05 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.36 | -2.68 | 0.30 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -5.67 | -2.87 | 0.97 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -2.97 | -2.67 | -1.35 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -1.40 | -0.97 | 0.95 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.97 | -1.35 | 2.30 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -8.51 | -5.34 | -2.89 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.64 | -2.22 | 0.79 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.23 | -2.27 | 2.34 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -2.22 | -2.21 | -1.32 |
| 11 | br | br2 | 2 | -1 | 53.17 | -1.27 | -1.25 | 0.29 |
| MD | -3.98 | -2.31 | 0.21 | |||||
| MAD | 3.98 | 2.31 | 1.23 | |||||
| RMSD | 4.52 | 2.57 | 1.52 | |||||