Density functional: B1LYP
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 | -12.65 | -9.89 | -7.03 | ||
2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | -6.20 | -5.23 | -3.59 | ||
3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -10.39 | -7.88 | -5.14 | ||
4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | -3.54 | -2.82 | -1.11 | ||
5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -14.32 | -9.64 | -6.42 | ||
6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | -6.17 | -4.31 | -2.31 | ||
7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | -6.97 | -3.78 | -3.33 | ||
8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | -2.13 | -0.57 | -0.37 | ||
9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -9.73 | -7.36 | -6.46 | ||
10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | -3.66 | -2.85 | -2.14 | ||
11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -18.14 | -11.85 | -9.88 | ||
12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -9.46 | -6.24 | -5.12 | ||
13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -15.59 | -12.43 | -9.12 | ||
14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -8.61 | -7.28 | -5.56 | ||
15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -12.03 | -9.44 | -6.07 | ||
16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | -5.27 | -4.35 | -2.48 | ||
17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -15.94 | -10.90 | -6.69 | ||
18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -7.68 | -5.84 | -3.18 | ||
MD | -9.36 | -6.81 | -4.78 | |||||||||
MAD | 9.36 | 6.81 | 4.78 | |||||||||
RMSD | 10.39 | 7.57 | 5.43 |