Density functional: B3LYP
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 | -6.46 | -5.07 | -3.77 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -9.00 | -5.24 | -3.80 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -12.32 | -8.35 | -6.48 |
4 | sh | h2s2 | 2 | -1 | 67.85 | -6.35 | -5.88 | -4.04 |
5 | seh | h2se2 | 2 | -1 | 58.37 | -5.44 | -4.77 | -2.73 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -6.41 | -3.97 | -1.32 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -13.12 | -8.42 | -5.35 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -10.78 | -5.68 | -2.73 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -8.20 | -3.84 | -0.19 |
10 | cl | cl2 | 2 | -1 | 59.65 | -4.58 | -4.57 | -3.29 |
11 | br | br2 | 2 | -1 | 53.17 | -4.39 | -4.36 | -2.65 |
MD | -7.91 | -5.47 | -3.30 | |||||
MAD | 7.91 | 5.47 | 3.30 | |||||
RMSD | 8.43 | 5.67 | 3.69 |