Density functional: OLYP
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 | 16.1630 | 17.1459 | 17.9367 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -1.9414 | 0.2530 | -0.5237 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 6.6359 | 6.6767 | 6.8647 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 4.4306 | 2.2909 | 4.1004 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.3693 | -1.5751 | 0.6571 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 1.3858 | 2.4953 | 3.9337 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.0895 | -1.8769 | -2.7516 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.4940 | -4.2649 | -5.9025 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -8.2880 | -8.6398 | -9.9591 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.9517 | -7.7533 | -8.2927 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.1525 | -2.3732 | -2.8721 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 4.3515 | -0.8383 | -2.4560 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | 0.4257 | 0.4358 | 0.8298 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -2.3500 | -2.3320 | -1.4088 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 2.9913 | 2.9138 | 2.4325 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 3.2883 | 2.7928 | 2.1022 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.2970 | 0.1210 | 0.3303 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.4734 | -0.2825 | -0.0159 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.9383 | 0.4609 | 0.6934 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -1.9313 | -0.6834 | -0.8855 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.3678 | 1.3638 | 1.2794 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -2.0773 | -1.5861 | -1.1582 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -4.1568 | -3.3765 | -2.5513 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -1.2210 | -1.2168 | -0.9540 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -3.2814 | -2.9238 | -1.8539 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.1290 | -1.1152 | -0.4548 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.9532 | 0.5767 | 0.5859 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.5875 | 1.3811 | 1.8017 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.4579 | -0.4010 | -0.8696 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.1764 | 0.4034 | 0.3462 |
MD | 0.03 | -0.06 | 0.03 | |||||||||
MAD | 3.01 | 2.68 | 2.89 | |||||||||
RMSD | 4.37 | 4.35 | 4.69 |