Density functional: LC-ωhPBE
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 | 2.31 | 2.67 | 2.37 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 0.69 | 0.47 | 0.56 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | -0.58 | -1.00 | -1.02 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | -0.28 | -1.26 | -1.35 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | -2.16 | -5.74 | -4.55 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | -13.88 | -18.43 | -16.80 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 2.74 | 3.59 | 3.36 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | -0.70 | -1.60 | -1.71 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | -4.63 | -5.47 | -4.93 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 1.58 | 0.33 | 0.43 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -5.77 | -4.92 | -4.98 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | -4.04 | -4.87 | -4.90 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | -3.06 | -4.32 | -4.17 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | -2.91 | -4.34 | -4.24 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | -1.72 | -4.08 | -4.72 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | -5.46 | -6.32 | -6.04 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -6.13 | -7.90 | -7.56 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | -2.71 | -4.81 | -3.88 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | -3.68 | -5.83 | -5.06 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 0.43 | -1.12 | -1.01 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | -0.49 | -3.31 | -3.56 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | -3.59 | -5.80 | -5.74 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | -2.72 | -3.39 | -3.22 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 2.38 | -0.20 | 0.45 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | -8.24 | -8.84 | -8.48 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | -3.19 | -5.36 | -5.24 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -7.80 | -9.30 | -9.18 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 4.73 | 4.38 | 2.99 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -5.06 | -7.10 | -7.50 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | -1.21 | -0.99 | -0.68 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | -3.96 | -5.07 | -5.55 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | -1.17 | -1.20 | -1.07 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 0.48 | 0.49 | 0.58 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | -4.79 | -6.41 | -5.86 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 0.07 | -0.26 | -0.61 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 0.31 | -0.40 | 0.10 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -5.69 | -6.62 | -7.02 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -3.81 | -2.32 | -1.35 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | 3.58 | 7.43 | 8.21 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | -2.76 | -3.28 | -3.69 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.55 | 0.91 | 0.93 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -3.78 | -3.79 | -3.87 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 2.34 | 0.64 | 0.65 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | 0.23 | 0.29 | 0.28 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.67 | -0.33 | -0.52 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | -4.54 | -5.73 | -5.31 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.15 | 0.03 | 0.07 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 0.81 | 0.33 | 0.33 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | -0.25 | -0.55 | -0.65 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 6.02 | 1.34 | 1.27 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | -0.28 | -0.57 | -0.68 |
| MD | -1.80 | -2.74 | -2.63 | |||||||||
| MAD | 2.98 | 3.64 | 3.52 | |||||||||
| RMSD | 3.95 | 4.94 | 4.74 | |||||||||