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 | C1 | C2 | -1 | 1 | 0.86 | 0.04 | -0.08 | -0.06 |
2 | C1 | C3 | -1 | 1 | 2.28 | 0.40 | 0.91 | 0.92 |
3 | C1 | C4 | -1 | 1 | 3.08 | 0.45 | 0.83 | 0.86 |
4 | C1 | C5 | -1 | 1 | 4.60 | 0.24 | 0.71 | 0.69 |
5 | C1 | C6 | -1 | 1 | 4.87 | 0.22 | 0.77 | 0.77 |
6 | C1 | C7 | -1 | 1 | 4.16 | 0.73 | 0.93 | 0.92 |
7 | C1 | C8 | -1 | 1 | 4.38 | 0.60 | 0.84 | 0.80 |
8 | C1 | C9 | -1 | 1 | 6.19 | -0.04 | 0.70 | 0.75 |
9 | C1 | C10 | -1 | 1 | 6.18 | 0.40 | 1.20 | 1.11 |
10 | C1 | C11 | -1 | 1 | 5.65 | 0.32 | 0.86 | 0.75 |
11 | C1 | C12 | -1 | 1 | 5.59 | 0.47 | 1.00 | 0.90 |
12 | C1 | C13 | -1 | 1 | 5.93 | 0.88 | 1.04 | 1.14 |
13 | C1 | C14 | -1 | 1 | 6.31 | 0.15 | 0.87 | 0.70 |
14 | C1 | C15 | -1 | 1 | 6.22 | 0.25 | 0.79 | 0.66 |
15 | G1 | G2 | -1 | 1 | 0.20 | 0.05 | -0.06 | -0.07 |
16 | G1 | G3 | -1 | 1 | 6.16 | -0.37 | -2.23 | -2.10 |
17 | G1 | G4 | -1 | 1 | 5.54 | -0.47 | -2.19 | -2.26 |
MD | 0.25 | 0.40 | 0.38 | |||||
MAD | 0.36 | 0.94 | 0.91 | |||||
RMSD | 0.43 | 1.09 | 1.06 |