Density functional: BHLYP
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 | -2.02 | -1.68 | -1.86 |
2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 2.02 | 1.74 | 1.92 |
3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | -1.18 | -1.64 | -1.70 |
4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 0.94 | -0.09 | -0.38 |
5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 0.71 | -3.07 | -2.25 | ||
6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 0.93 | -3.89 | -2.69 | ||
7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | -1.19 | -0.32 | -0.38 |
8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | -0.82 | -1.76 | -2.08 | ||||
9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 0.60 | -0.30 | 0.25 |
10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 1.75 | 0.41 | 0.35 |
11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -8.09 | -7.23 | -7.09 | ||||
12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | -2.64 | -3.51 | -3.76 | ||
13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | -1.44 | -2.75 | -2.87 | ||
14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | -1.19 | -2.68 | -2.86 | ||
15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 1.00 | -1.49 | -2.65 | ||
16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | -1.30 | -2.21 | -2.06 | ||
17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -2.09 | -3.95 | -3.92 | ||
18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | -2.80 | -5.03 | -4.06 |
19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 0.42 | -1.85 | -1.27 | ||
20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 2.89 | 1.27 | 1.22 |
21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 3.06 | 0.11 | -0.70 | ||
22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 2.36 | 0.01 | -0.26 | ||
23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | -0.97 | -1.67 | -1.63 | ||
24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | -0.09 | -2.81 | -2.50 | ||
25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 0.22 | -0.48 | -0.05 | ||
26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | -0.54 | -2.80 | -3.10 | ||
27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -3.76 | -5.33 | -5.51 | ||
28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 4.84 | 4.48 | 2.73 | |
29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -0.08 | -2.26 | -3.00 | ||
30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | -0.43 | -0.18 | 0.16 |
31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 3.06 | 1.84 | 1.12 | ||||
32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 2.96 | 2.94 | 3.08 | ||||
33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | -0.99 | -0.97 | -0.87 | ||||
34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | -0.40 | -2.10 | -1.77 | ||
35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 0.70 | 0.34 | -0.15 |
36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 4.15 | 3.42 | 3.89 |
37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -1.15 | -2.11 | -2.76 | ||
38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -4.90 | -3.31 | -2.10 | ||
39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -13.12 | -9.06 | -7.43 | ||
40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 1.60 | 1.10 | 0.43 | ||||
41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.67 | 0.98 | 0.94 |
42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -2.01 | -2.04 | -2.14 | ||||
43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.45 | 1.66 | 1.43 | ||||
44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -0.02 | 0.05 | 0.03 | ||||
45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.50 | -0.13 | -0.32 | ||||
46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 1.62 | 0.34 | 0.66 | ||
47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.25 | -0.07 | -0.01 | ||||
48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.17 | 0.66 | 0.58 | ||||
49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | -0.09 | -0.39 | -0.59 |
50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 9.56 | 4.64 | 3.94 | ||||
51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | -0.10 | -0.40 | -0.60 |
MD | -0.05 | -1.05 | -1.07 | |||||||||
MAD | 2.08 | 2.07 | 1.96 | |||||||||
RMSD | 3.20 | 2.80 | 2.59 |