Density functional: τHCTHhyb
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 | -1.09 | 0.18 | 5.84 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -4.15 | -1.00 | 9.60 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -6.18 | -2.89 | 14.47 |
4 | sh | h2s2 | 2 | -1 | 67.85 | -1.05 | -0.63 | 2.39 |
5 | seh | h2se2 | 2 | -1 | 58.37 | -0.10 | 0.50 | 6.33 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -1.16 | 0.93 | 13.83 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -8.93 | -4.97 | -0.04 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.88 | -1.53 | 5.96 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -3.18 | 0.51 | 13.86 |
10 | cl | cl2 | 2 | -1 | 59.65 | 1.13 | 1.14 | 3.04 |
11 | br | br2 | 2 | -1 | 53.17 | 0.67 | 0.70 | 5.00 |
MD | -2.72 | -0.64 | 7.30 | |||||
MAD | 3.05 | 1.36 | 7.31 | |||||
RMSD | 4.10 | 1.91 | 8.71 |