Density functional: rPW86PBE
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 | 16.1207 | 16.2001 | 16.4011 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.0077 | 2.2577 | 2.2109 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 12.3676 | 12.3692 | 12.4010 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 5.7257 | 5.4781 | 5.7012 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -0.9370 | -0.8810 | -0.3684 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 3.6347 | 3.6063 | 3.8858 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.4915 | -0.5970 | -0.7735 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.5852 | -2.3845 | -2.7497 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -5.4422 | -5.4566 | -5.6569 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.1352 | -5.2008 | -5.3120 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | 0.9413 | 0.7710 | 0.6643 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 3.2106 | 2.1320 | 1.7776 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | -0.7242 | -0.7349 | -0.6707 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.0275 | -0.0267 | 0.1151 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.9749 | 0.9723 | 0.9047 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.2801 | 0.2662 | 0.1323 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.6948 | 0.7061 | 0.7724 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.1924 | 0.1990 | 0.2489 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.2527 | 0.2396 | 0.2474 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.7540 | -0.5566 | -0.5688 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -0.3448 | -0.3449 | -0.3582 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -5.7714 | -5.7577 | -5.6607 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.2514 | -0.1936 | -0.0057 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 5.4813 | 5.4815 | 5.5183 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.3474 | -0.3298 | -0.1348 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -5.5088 | -5.5081 | -5.4033 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 4.1510 | 4.1411 | 4.1074 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 5.5997 | 5.4037 | 5.4486 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.9464 | -0.7555 | -0.8176 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.5023 | 0.5071 | 0.5235 |
MD | 1.10 | 1.07 | 1.09 | |||||||||
MAD | 3.05 | 2.98 | 2.98 | |||||||||
RMSD | 4.78 | 4.75 | 4.79 |