Density functional: B2GPPLYP
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 | f2s-cbh22 | f2s | cbh22 | -1 | 1 | 1 | 57.17 | -1.74 | -0.70 | 0.20 | ||
2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | -1.33 | -0.98 | -0.44 | ||
3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -1.84 | -0.89 | -0.03 | ||
4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | -0.95 | -0.69 | -0.13 | ||
5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -3.29 | -1.54 | -0.60 | ||
6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | -1.73 | -1.05 | -0.43 | ||
7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | 2.03 | 3.24 | 3.20 | ||
8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | 1.40 | 1.98 | 1.96 | ||
9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -2.01 | -1.12 | -0.96 | ||
10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | -1.33 | -1.02 | -0.85 | ||
11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -5.30 | -2.96 | -2.61 | ||
12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -3.49 | -2.29 | -2.10 | ||
13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -3.02 | -1.83 | -0.77 | ||
14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -2.18 | -1.69 | -1.14 | ||
15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -1.55 | -0.57 | 0.53 | ||
16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | -0.77 | -0.44 | 0.19 | ||
17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -3.35 | -1.47 | -0.17 | ||
18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -1.87 | -1.23 | -0.34 | ||
MD | -1.80 | -0.85 | -0.25 | |||||||||
MAD | 2.18 | 1.43 | 0.93 | |||||||||
RMSD | 2.43 | 1.62 | 1.29 |