Density functional: τHCTH
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 | C6H12O | H2O2 | ethyl-g-butyrolactone | H2O | -1 | -2 | 1 | 3 | -150.81 | 4.53 | 5.65 | 4.48 |
2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | -0.99 | -0.90 | -1.38 |
3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 3.92 | 3.44 | 2.91 |
4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 7.04 | 5.46 | 4.03 |
5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 11.98 | 5.91 | 6.98 | ||
6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 16.81 | 8.39 | 12.77 | ||
7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 0.87 | 2.61 | 2.11 |
8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 6.06 | 4.22 | 3.55 | ||||
9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 3.08 | 1.77 | 2.63 |
10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 2.07 | 0.18 | -0.96 |
11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -1.41 | 0.24 | 0.44 | ||||
12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 1.51 | -0.05 | -0.36 | ||
13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 3.26 | 0.90 | 0.84 | ||
14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 3.49 | 0.89 | 0.73 | ||
15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 2.51 | -1.58 | -4.52 | ||
16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 3.04 | 1.33 | 2.07 | ||
17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -0.75 | -3.96 | -3.89 | ||
18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 6.14 | 3.09 | 6.76 |
19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 6.34 | 2.41 | 4.22 | ||
20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 3.89 | 1.80 | 1.33 |
21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 4.40 | -0.07 | -3.95 | ||
22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 5.11 | 1.24 | 0.50 | ||
23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 4.57 | 3.22 | 3.67 | ||
24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 8.75 | 4.29 | 4.54 | ||
25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 2.43 | 1.43 | 2.71 | ||
26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 7.35 | 3.51 | 2.84 | ||
27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -3.43 | -5.98 | -6.64 | ||
28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 3.97 | 3.53 | -3.35 | |
29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -4.22 | -7.46 | -9.57 | ||
30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 0.69 | 0.82 | 1.96 |
31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 4.65 | 2.56 | 0.93 | ||||
32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 12.26 | 12.21 | 12.60 | ||||
33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 1.51 | 1.49 | 1.79 | ||||
34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 2.36 | -0.65 | 0.18 | ||
35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 1.88 | 1.16 | 0.21 |
36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 10.22 | 8.96 | 10.06 |
37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -6.60 | -8.14 | -9.62 | ||
38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -0.76 | 1.14 | 8.09 | ||
39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -12.73 | -5.70 | -1.99 | ||
40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 4.11 | 2.90 | 1.77 | ||||
41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 2.80 | 1.88 | 1.38 |
42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -2.02 | -1.99 | -2.43 | ||||
43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 5.11 | 2.38 | 1.43 | ||||
44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.53 | -1.41 | -1.54 | ||||
45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -1.25 | -0.60 | -1.05 | ||||
46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 5.67 | 3.46 | 4.79 | ||
47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.24 | 0.01 | 0.11 | ||||
48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.81 | 0.99 | 0.65 | ||||
49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 0.68 | 0.05 | -0.29 |
50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 13.83 | 6.28 | 3.97 | ||||
51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 0.69 | 0.07 | -0.27 |
MD | 3.05 | 1.44 | 1.34 | |||||||||
MAD | 4.46 | 2.95 | 3.37 | |||||||||
RMSD | 5.82 | 3.99 | 4.62 |