Density functional: revTPSSh
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 | -2.66 | -1.62 | -0.28 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.69 | -2.80 | -0.60 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -6.92 | -3.91 | -1.06 |
4 | sh | h2s2 | 2 | -1 | 67.85 | -1.41 | -1.07 | 0.29 |
5 | seh | h2se2 | 2 | -1 | 58.37 | 0.49 | 0.97 | 2.80 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -0.81 | 0.98 | 4.05 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -8.52 | -5.05 | -2.69 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.03 | -1.27 | 1.40 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -3.79 | -0.56 | 3.35 |
10 | cl | cl2 | 2 | -1 | 59.65 | 0.83 | 0.84 | 1.78 |
11 | br | br2 | 2 | -1 | 53.17 | 1.68 | 1.71 | 3.21 |
MD | -2.89 | -1.07 | 1.11 | |||||
MAD | 3.44 | 1.89 | 1.96 | |||||
RMSD | 4.33 | 2.33 | 2.33 |