Density functional: revTPSS0
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 | 2.5598 | 2.6500 | 2.8197 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.2485 | 1.5318 | 1.4133 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -0.3062 | -0.3043 | -0.2754 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.2794 | 0.9988 | 1.3172 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -6.9650 | -6.9000 | -6.2997 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -3.6763 | -3.6785 | -3.4231 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.6119 | -0.7166 | -0.8392 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.7785 | -2.5509 | -2.8963 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -8.0879 | -8.1042 | -8.2488 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | -7.6445 | -7.7188 | -7.7773 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -6.7864 | -6.9567 | -6.9798 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.2073 | -2.3007 | -2.4638 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | 0.8081 | 0.7962 | 0.8572 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -6.3589 | -6.3580 | -6.2147 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 11.1142 | 11.1113 | 11.0621 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 5.9047 | 5.8891 | 5.8012 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 5.2094 | 5.2221 | 5.2609 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 2.1862 | 2.1935 | 2.2247 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.4541 | -0.4688 | -0.4136 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 4.8165 | 5.0288 | 4.9406 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 12.1838 | 12.1836 | 12.1711 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 3.7046 | 3.7200 | 3.7758 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -3.9707 | -3.9060 | -3.7412 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -9.6193 | -9.6191 | -9.5870 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -5.5090 | -5.4893 | -5.3042 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 3.2605 | 3.2612 | 3.3723 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -2.6415 | -2.6526 | -2.6658 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | -2.2486 | -2.4593 | -2.3455 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 2.6303 | 2.8353 | 2.7160 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 3.0232 | 3.0286 | 3.0362 |
MD | -0.30 | -0.32 | -0.29 | |||||||||
MAD | 4.29 | 4.35 | 4.34 | |||||||||
RMSD | 5.31 | 5.34 | 5.31 |