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 | f2s-cbh22 | f2s | cbh22 | -1 | 1 | 1 | 57.17 | -12.25 | -9.64 | -7.77 | ||
2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | -4.16 | -3.22 | -1.89 | ||
3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -10.07 | -7.72 | -5.87 | ||
4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | -1.60 | -0.92 | 0.51 | ||
5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -14.00 | -9.56 | -7.33 | ||
6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | -4.32 | -2.50 | -0.85 | ||
7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | -5.54 | -2.55 | -2.06 | ||
8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | 0.82 | 2.31 | 2.64 | ||
9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -9.57 | -7.34 | -6.34 | ||
10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | -2.31 | -1.56 | -0.66 | ||
11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -17.98 | -12.03 | -10.13 | ||
12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -8.17 | -5.11 | -3.78 | ||
13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -15.91 | -12.93 | -10.81 | ||
14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -7.36 | -6.09 | -4.76 | ||
15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -12.14 | -9.70 | -7.45 | ||
16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | -3.85 | -2.96 | -1.46 | ||
17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -16.05 | -11.15 | -8.31 | ||
18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -6.29 | -4.39 | -2.34 | ||
MD | -8.38 | -5.95 | -4.37 | |||||||||
MAD | 8.47 | 6.20 | 4.72 | |||||||||
RMSD | 9.92 | 7.27 | 5.74 |