Density functional: ωB97X-D3
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. | D3(0) | ||||||
---|---|---|---|---|---|---|---|---|---|---|
1 | C6H12O | H2O2 | ethyl-g-butyrolactone | H2O | -1 | -2 | 1 | 3 | -150.81 | 2.04 |
2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 1.16 |
3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 0.41 |
4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 1.73 |
5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | -0.18 | ||
6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | -5.82 | ||
7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 1.55 |
8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 0.34 | ||||
9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | -1.21 |
10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 1.54 |
11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -4.60 | ||||
12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | -3.00 | ||
13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | -2.21 | ||
14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | -2.25 | ||
15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | -1.70 | ||
16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | -2.70 | ||
17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -4.90 | ||
18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | -1.97 |
19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | -1.82 | ||
20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 0.78 |
21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | -0.56 | ||
22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | -1.40 | ||
23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | -0.56 | ||
24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 1.07 | ||
25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | -3.47 | ||
26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | -1.77 | ||
27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -6.37 | ||
28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 4.10 | |
29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -4.25 | ||
30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | -0.93 |
31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | -0.72 | ||||
32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 1.88 | ||||
33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 0.50 | ||||
34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | -2.47 | ||
35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 0.29 |
36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 2.76 |
37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -4.35 | ||
38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -2.27 | ||
39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -1.78 | ||
40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 0.64 | ||||
41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.21 |
42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -2.65 | ||||
43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 1.43 | ||||
44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -0.12 | ||||
45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.41 | ||||
46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | -1.19 | ||
47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | 0.04 | ||||
48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 0.57 | ||||
49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | -0.13 |
50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 3.71 | ||||
51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | -0.09 |
MD | -0.79 | |||||||||
MAD | 1.88 | |||||||||
RMSD | 2.42 |