Density functional: B3LYP
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 | 3.54 | 3.94 | 3.84 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 3.80 | 3.42 | 3.73 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 3.60 | 3.04 | 2.95 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 8.47 | 7.17 | 6.78 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 9.57 | 4.84 | 5.59 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 13.93 | 7.93 | 8.87 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | -0.01 | 1.04 | 1.12 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 5.17 | 3.98 | 3.50 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 5.25 | 4.11 | 4.77 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 3.40 | 1.70 | 1.61 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -3.49 | -2.40 | -2.16 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 1.20 | 0.13 | -0.32 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 2.50 | 0.89 | 0.55 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 2.74 | 0.89 | 0.47 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 3.81 | 0.67 | -0.94 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 2.72 | 1.59 | 1.64 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | 0.89 | -1.43 | -1.58 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 2.79 | 0.03 | 0.96 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 4.92 | 2.10 | 2.58 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 4.80 | 2.80 | 2.64 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 5.47 | 1.85 | 0.68 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 5.92 | 3.01 | 2.47 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 3.28 | 2.45 | 2.37 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 4.16 | 0.78 | 0.93 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 3.24 | 2.33 | 2.81 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 5.33 | 2.54 | 1.93 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -1.25 | -3.19 | -3.59 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 4.78 | 4.33 | 2.35 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -0.87 | -3.62 | -4.67 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 0.65 | 0.98 | 1.37 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 5.88 | 4.27 | 3.33 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 8.51 | 8.49 | 8.66 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 0.39 | 0.43 | 0.54 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 2.98 | 0.89 | 1.12 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 1.62 | 1.15 | 0.52 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 9.24 | 8.34 | 8.86 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -2.51 | -3.72 | -4.61 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -2.67 | -0.72 | 0.60 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -15.98 | -10.82 | -8.51 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 4.63 | 4.02 | 3.09 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.96 | 1.12 | 1.04 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -0.95 | -0.98 | -1.12 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.92 | 1.64 | 1.29 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -0.89 | -0.78 | -0.82 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.79 | -0.33 | -0.53 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 5.26 | 3.66 | 3.90 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.24 | -0.00 | 0.07 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.34 | 0.70 | 0.56 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 0.24 | -0.15 | -0.42 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 10.66 | 4.59 | 3.35 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 0.24 | -0.15 | -0.41 |
| MD | 2.81 | 1.56 | 1.45 | |||||||||
| MAD | 3.97 | 2.67 | 2.61 | |||||||||
| RMSD | 5.21 | 3.60 | 3.51 | |||||||||