Density functional: revPBE
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 | 7.67 | 9.00 | 8.52 |
2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 2.77 | 2.86 | 3.00 |
3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 6.66 | 6.08 | 5.82 |
4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 11.62 | 9.74 | 9.29 |
5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 15.46 | 8.16 | 9.52 | ||
6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 17.82 | 7.81 | 9.65 | ||
7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 1.32 | 3.40 | 3.22 |
8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 8.35 | 6.18 | 5.93 | ||||
9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 5.28 | 3.69 | 4.61 |
10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 4.02 | 1.75 | 1.61 |
11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | 0.17 | 2.16 | 2.15 | ||||
12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 2.33 | 0.49 | -0.15 | ||
13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 3.86 | 1.05 | 0.70 | ||
14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 4.15 | 1.06 | 0.60 | ||
15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 3.49 | -1.39 | -3.17 | ||
16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 3.73 | 1.70 | 1.84 | ||
17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | 0.21 | -3.63 | -3.70 | ||
18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 8.57 | 4.98 | 5.78 |
19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 6.74 | 2.07 | 3.08 | ||
20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 5.02 | 2.39 | 2.28 |
21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 4.96 | -0.50 | -1.59 | ||
22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 5.81 | 1.23 | 0.81 | ||
23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 5.91 | 4.30 | 4.34 | ||
24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 10.03 | 4.67 | 5.14 | ||
25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 2.86 | 1.70 | 2.13 | ||
26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 8.96 | 4.37 | 3.79 | ||
27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -1.01 | -4.07 | -4.62 | ||
28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 2.71 | 2.15 | -0.08 | |
29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -2.42 | -6.31 | -7.61 | ||
30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 0.30 | 0.47 | 1.02 |
31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 3.96 | 1.49 | 0.42 | ||||
32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 12.58 | 12.52 | 12.78 | ||||
33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 1.95 | 1.91 | 2.13 | ||||
34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 3.80 | 0.20 | 0.81 | ||
35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 1.71 | 0.87 | 0.15 |
36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 10.48 | 8.97 | 9.81 |
37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -4.84 | -6.70 | -7.83 | ||
38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | 0.18 | 2.49 | 3.72 | ||
39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -11.52 | -3.13 | -0.83 | ||
40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 5.48 | 4.04 | 3.19 | ||||
41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 2.63 | 1.51 | 1.44 |
42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -0.79 | -0.75 | -1.11 | ||||
43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 4.66 | 1.38 | 1.14 | ||||
44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.57 | -1.43 | -1.50 | ||||
45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -1.15 | -0.39 | -0.75 | ||||
46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 5.71 | 3.08 | 3.50 | ||
47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.30 | -0.01 | 0.10 | ||||
48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.57 | 0.58 | 0.48 | ||||
49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 0.71 | -0.04 | -0.24 |
50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 12.50 | 3.47 | 2.63 | ||||
51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 0.76 | 0.03 | -0.18 |
MD | 4.04 | 2.11 | 2.04 | |||||||||
MAD | 4.96 | 3.22 | 3.34 | |||||||||
RMSD | 6.48 | 4.32 | 4.56 |