Density functional: revTPSSh
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 | 9.5471 | 9.6517 | 9.8485 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.9231 | 3.2516 | 3.1200 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 7.9255 | 7.9277 | 7.9615 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 3.9710 | 3.6457 | 4.0004 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -5.9941 | -5.9183 | -5.2632 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.7720 | -1.7640 | -1.4597 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | 0.1971 | 0.0819 | -0.0732 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.2057 | -1.9412 | -2.3560 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.8405 | -7.8594 | -8.0370 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | -7.8691 | -7.9554 | -8.0313 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -4.8249 | -5.0126 | -5.0619 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.4532 | -0.7457 | -0.9876 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | -0.1112 | -0.1250 | -0.0541 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -6.5557 | -6.5546 | -6.3903 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 10.9739 | 10.9706 | 10.9101 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 6.3833 | 6.3652 | 6.2550 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 4.5906 | 4.6054 | 4.6552 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.4997 | 1.5082 | 1.5477 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.1724 | -0.1894 | -0.1353 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 4.0252 | 4.2658 | 4.1787 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 10.9499 | 10.9497 | 10.9350 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 2.6053 | 2.6231 | 2.6952 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -4.2741 | -4.1994 | -4.0081 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -8.9985 | -8.9983 | -8.9601 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -5.8008 | -5.7780 | -5.5643 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 2.4429 | 2.4437 | 2.5699 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -2.4311 | -2.4439 | -2.4628 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | -1.8656 | -2.1044 | -1.9863 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 2.5255 | 2.7577 | 2.6310 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 3.0910 | 3.0972 | 3.1075 |
MD | 0.45 | 0.42 | 0.45 | |||||||||
MAD | 4.49 | 4.52 | 4.51 | |||||||||
RMSD | 5.49 | 5.51 | 5.49 |