Density functional: M052X
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 | -0.38 | -0.24 | ||
2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | 0.75 | 0.82 | ||
3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | 0.39 | 0.50 | ||
4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | 2.12 | 2.15 | ||
5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -0.59 | -0.18 | ||
6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | 1.61 | 1.78 | ||
7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | -1.05 | -0.86 | ||
8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | -0.72 | -0.63 | ||
9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -0.73 | -0.60 | ||
10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | 1.49 | 1.51 | ||
11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -1.42 | -0.87 | ||
12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | 1.51 | 1.69 | ||
13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -0.77 | -0.59 | ||
14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | 0.82 | 0.94 | ||
15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | 0.13 | 0.26 | ||
16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | 1.33 | 1.39 | ||
17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -1.55 | -1.00 | ||
18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | 0.42 | 0.71 | ||
MD | 0.19 | 0.38 | |||||||||
MAD | 0.99 | 0.93 | |||||||||
RMSD | 1.12 | 1.08 |