Density functional: PW91P86
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) | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
1 | f2s-cbh22 | f2s | cbh22 | -1 | 1 | 1 | 57.17 | -4.78 | -3.62 | ||
2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | 6.26 | 6.65 | ||
3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -3.89 | -2.82 | ||
4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | 7.52 | 7.82 | ||
5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -6.49 | -4.59 | ||
6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | 5.55 | 6.29 | ||
7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | 3.87 | 5.21 | ||
8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | 12.20 | 12.84 | ||
9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -4.02 | -3.02 | ||
10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | 4.51 | 4.87 | ||
11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -10.25 | -7.70 | ||
12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | 0.10 | 1.44 | ||
13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -12.00 | -10.66 | ||
14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -0.83 | -0.30 | ||
15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -8.08 | -6.99 | ||
16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | 2.87 | 3.25 | ||
17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -10.64 | -8.63 | ||
18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | 0.87 | 1.54 | ||
MD | -0.96 | 0.09 | |||||||||
MAD | 5.82 | 5.46 | |||||||||
RMSD | 6.85 | 6.34 |