Density functional: mPWPW91
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 | 8.17 | 8.64 | 8.36 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 3.50 | 3.15 | 3.37 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 5.22 | 4.65 | 4.57 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 9.95 | 8.61 | 8.26 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 10.85 | 5.90 | 7.07 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 11.25 | 4.95 | 6.68 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 3.20 | 4.35 | 4.23 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 7.42 | 6.17 | 5.79 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 4.48 | 3.30 | 4.03 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 2.72 | 0.97 | 0.92 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | 0.32 | 1.46 | 1.61 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 0.13 | -1.00 | -1.29 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 1.56 | -0.16 | -0.27 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 1.70 | -0.24 | -0.43 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 0.49 | -2.74 | -4.18 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 1.59 | 0.39 | 0.63 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -1.71 | -4.15 | -4.04 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 6.26 | 3.49 | 4.75 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 4.31 | 1.35 | 2.17 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 4.25 | 2.11 | 2.06 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 1.99 | -1.88 | -2.86 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 3.16 | 0.13 | -0.16 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 3.19 | 2.28 | 2.37 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 6.39 | 2.83 | 3.32 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 0.52 | -0.39 | 0.20 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 5.00 | 2.06 | 1.74 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -4.61 | -6.64 | -6.84 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 2.82 | 2.35 | 0.09 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -6.81 | -9.62 | -10.54 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 0.95 | 1.25 | 1.70 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 2.93 | 1.34 | 0.43 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 12.62 | 12.60 | 12.78 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 1.62 | 1.63 | 1.77 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 1.36 | -0.87 | -0.37 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 1.28 | 0.80 | 0.20 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 10.85 | 9.88 | 10.53 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -8.38 | -9.61 | -10.44 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | 0.47 | 2.48 | 4.04 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -6.70 | -1.42 | 0.59 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 2.97 | 2.32 | 1.45 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 2.08 | 1.19 | 1.16 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -1.28 | -1.31 | -1.45 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.57 | 1.25 | 0.98 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.63 | -1.54 | -1.57 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -1.17 | -0.68 | -0.94 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 3.76 | 2.09 | 2.55 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.14 | 0.09 | 0.16 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.19 | 0.52 | 0.42 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 0.22 | -0.18 | -0.42 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 9.25 | 2.93 | 2.08 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 0.26 | -0.14 | -0.37 |
| MD | 2.62 | 1.31 | 1.31 | |||||||||
| MAD | 3.89 | 2.98 | 3.12 | |||||||||
| RMSD | 5.12 | 4.22 | 4.47 | |||||||||