Density functional: B97-1
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 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 8.3521 | 8.4871 | 8.6733 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.9911 | 4.4147 | 4.1877 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 4.4453 | 4.4481 | 4.4838 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 0.6879 | 0.2685 | 0.7734 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.3479 | -4.2490 | -3.4284 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.0976 | -1.0719 | -0.6032 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.2620 | -1.3972 | -1.5254 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.5505 | -3.2143 | -3.6997 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -4.6472 | -4.6716 | -4.8321 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | -2.6244 | -2.7356 | -2.7762 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | 0.0504 | -0.1699 | -0.1491 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.8470 | -2.1902 | -2.2601 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | 1.8187 | 1.8011 | 1.8807 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.8052 | 1.8066 | 1.9955 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.8349 | -0.8392 | -0.8950 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -2.9066 | -2.9297 | -3.0231 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 2.0716 | 2.0905 | 2.1280 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.9181 | 0.9290 | 0.9608 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -1.1013 | -1.1231 | -1.0276 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.7864 | 1.0825 | 0.9114 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -0.7131 | -0.7133 | -0.7290 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.7550 | -0.7321 | -0.6782 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 2.4683 | 2.5641 | 2.7649 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 3.6516 | 3.6519 | 3.6912 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.8407 | 1.8700 | 2.1081 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.8463 | -1.8453 | -1.6957 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.6168 | 0.6003 | 0.5927 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.9020 | 1.6082 | 1.8094 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.1317 | 0.1535 | -0.0494 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 1.1535 | 1.1615 | 1.1673 |
MD | 0.33 | 0.30 | 0.36 | |||||||||
MAD | 2.11 | 2.16 | 2.18 | |||||||||
RMSD | 2.74 | 2.78 | 2.81 |