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 | f2s-cbh22 | f2s | cbh22 | -1 | 1 | 1 | 57.17 | -4.71 | -2.80 | -1.53 | ||
2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | -6.10 | -5.42 | -4.61 | ||
3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -2.74 | -1.03 | 0.22 | ||
4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | -2.86 | -2.37 | -1.48 | ||
5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -6.65 | -3.36 | -1.92 | ||
6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | -6.69 | -5.35 | -4.36 | ||
7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | -1.16 | 1.03 | 1.10 | ||
8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | -4.94 | -3.85 | -3.84 | ||
9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -3.16 | -1.53 | -1.12 | ||
10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | -3.97 | -3.43 | -3.02 | ||
11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -9.02 | -4.60 | -3.76 | ||
12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -8.74 | -6.51 | -5.99 | ||
13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -8.43 | -6.25 | -4.77 | ||
14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -9.42 | -8.48 | -7.68 | ||
15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -4.77 | -2.99 | -1.41 | ||
16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | -5.37 | -4.73 | -3.79 | ||
17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -9.84 | -6.22 | -4.23 | ||
18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -9.74 | -8.34 | -6.99 | ||
MD | -6.02 | -4.23 | -3.29 | |||||||||
MAD | 6.02 | 4.35 | 3.44 | |||||||||
RMSD | 6.57 | 4.87 | 4.01 |