Density functional: X3LYP
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 | 3.66 | 4.18 | 3.67 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 4.05 | 3.86 | 3.84 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 3.14 | 2.73 | 2.54 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 7.83 | 6.72 | 6.32 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 7.87 | 3.78 | 4.72 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 11.17 | 5.50 | 7.64 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 0.56 | 1.58 | 1.35 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 4.59 | 3.40 | 3.20 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 4.84 | 3.87 | 4.47 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 3.11 | 1.68 | 1.49 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -3.66 | -2.77 | -2.57 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 0.30 | -0.72 | -0.83 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 1.50 | -0.00 | 0.05 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 1.78 | 0.11 | 0.05 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 2.74 | -0.02 | -1.37 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 1.88 | 0.72 | 1.17 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | 0.02 | -2.11 | -1.87 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 2.08 | -0.23 | 1.04 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 3.92 | 1.30 | 2.22 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 4.41 | 3.11 | 2.40 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 4.45 | 1.64 | 0.03 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 4.89 | 2.20 | 2.05 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 2.32 | 1.50 | 1.70 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 3.00 | 0.02 | 0.44 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 2.44 | 1.43 | 2.26 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 3.88 | 1.40 | 1.17 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -2.34 | -3.98 | -4.19 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 4.78 | 4.49 | 1.96 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -1.86 | -4.19 | -5.16 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 0.62 | 0.81 | 1.38 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 5.36 | 3.76 | 3.17 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 8.23 | 8.23 | 8.38 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 0.28 | 0.30 | 0.42 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 2.03 | 0.09 | 0.65 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 1.48 | 0.92 | 0.54 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 8.75 | 7.91 | 8.53 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -3.23 | -4.22 | -5.02 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -2.66 | -1.22 | 1.07 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -14.48 | -9.83 | -8.16 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 4.03 | 3.46 | 2.73 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.81 | 1.11 | 0.96 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -1.10 | -1.16 | -1.24 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.62 | 1.77 | 1.31 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -0.84 | -0.75 | -0.77 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.77 | -0.31 | -0.60 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 4.44 | 2.90 | 3.53 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.28 | -0.11 | -0.00 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.19 | 0.64 | 0.52 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 0.12 | -0.26 | -0.42 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 9.88 | 4.84 | 3.51 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 0.14 | -0.23 | -0.41 |
| MD | 2.27 | 1.17 | 1.17 | |||||||||
| MAD | 3.50 | 2.43 | 2.45 | |||||||||
| RMSD | 4.61 | 3.33 | 3.33 | |||||||||