Density functional: DSD-BLYP
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 | -1.85 | -1.31 | 0.72 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -2.25 | -0.90 | 2.44 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -3.31 | -1.90 | 3.52 |
4 | sh | h2s2 | 2 | -1 | 67.85 | -3.08 | -2.90 | -1.62 |
5 | seh | h2se2 | 2 | -1 | 58.37 | -2.22 | -1.96 | 0.28 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -1.18 | -0.29 | 4.13 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -4.30 | -2.60 | -0.63 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -2.44 | -0.58 | 2.18 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -2.21 | -0.64 | 3.84 |
10 | cl | cl2 | 2 | -1 | 59.65 | -3.19 | -3.19 | -2.37 |
11 | br | br2 | 2 | -1 | 53.17 | -3.05 | -3.04 | -1.35 |
MD | -2.64 | -1.75 | 1.01 | |||||
MAD | 2.64 | 1.75 | 2.10 | |||||
RMSD | 2.77 | 2.03 | 2.45 |