Density functional: TPSS1KCIS
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 | 9.2480 | 9.4199 | 9.7535 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.6064 | 2.1457 | 1.9080 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 5.3121 | 5.3156 | 5.3725 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 3.2658 | 2.7318 | 3.4344 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.5980 | -4.4721 | -3.0511 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -0.9872 | -0.9558 | -0.0820 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.5450 | -0.7173 | -0.9434 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.1014 | -2.6735 | -3.3361 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.5000 | -6.5310 | -6.7761 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.0386 | -6.1802 | -6.2646 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.6884 | -2.9692 | -2.9683 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 1.1993 | -0.5197 | -0.9249 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | 0.2460 | 0.2236 | 0.3447 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -1.6684 | -1.6667 | -1.3613 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 4.8167 | 4.8112 | 4.7269 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 2.0832 | 2.0537 | 1.9115 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 2.7335 | 2.7575 | 2.8154 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.1627 | 1.1766 | 1.2251 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.4148 | 0.3870 | 0.5502 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 1.7793 | 2.1566 | 1.9512 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 4.4780 | 4.4777 | 4.4533 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.8804 | -0.8513 | -0.7700 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -1.1232 | -1.0012 | -0.6478 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -1.2128 | -1.2124 | -1.1515 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -1.5696 | -1.5322 | -1.1395 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.4556 | -0.4543 | -0.2098 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.5750 | 0.5540 | 0.5423 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.5292 | 1.1550 | 1.4066 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 0.6165 | 0.9800 | 0.7261 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 1.5707 | 1.5809 | 1.5903 |
MD | 0.38 | 0.34 | 0.44 | |||||||||
MAD | 2.47 | 2.46 | 2.41 | |||||||||
RMSD | 3.27 | 3.28 | 3.30 |