Density functional: B97-2
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 | -6.26 | -2.95 | 3.64 | ||
2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | 1.38 | 2.50 | 6.47 | ||
3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -5.13 | -2.12 | 4.00 | ||
4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | 3.78 | 4.63 | 8.58 | ||
5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -8.96 | -3.54 | 3.17 | ||
6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | 0.80 | 2.92 | 7.30 | ||
7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | -5.17 | -1.36 | 0.23 | ||
8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | 1.07 | 2.91 | 3.90 | ||
9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -5.93 | -3.11 | -0.96 | ||
10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | 1.49 | 2.49 | 4.00 | ||
11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -14.51 | -7.24 | -3.14 | ||
12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -4.74 | -0.94 | 1.70 | ||
13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -8.29 | -4.50 | 3.03 | ||
14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -0.18 | 1.34 | 5.73 | ||
15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -6.57 | -3.47 | 3.94 | ||
16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | 1.58 | 2.66 | 7.10 | ||
17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -10.02 | -4.28 | 3.89 | ||
18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -0.62 | 1.31 | 6.76 | ||
MD | -3.68 | -0.71 | 3.85 | |||||||||
MAD | 4.80 | 3.01 | 4.31 | |||||||||
RMSD | 6.13 | 3.36 | 4.84 |