Density functional: mPW1PW91
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 | 3.05 | 3.39 | 3.16 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 1.36 | 1.03 | 1.22 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 0.98 | 0.48 | 0.43 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 3.19 | 2.07 | 1.85 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 3.50 | -0.60 | 0.44 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 0.08 | -5.11 | -3.68 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 1.98 | 2.89 | 2.79 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 1.34 | 0.32 | 0.06 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 0.19 | -0.80 | -0.19 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 1.83 | 0.35 | 0.38 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -3.74 | -2.80 | -2.72 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | -3.17 | -4.10 | -4.29 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | -1.79 | -3.20 | -3.23 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | -1.58 | -3.20 | -3.28 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | -1.69 | -4.42 | -5.49 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | -2.11 | -3.08 | -2.86 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -3.64 | -5.66 | -5.48 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 1.28 | -1.16 | -0.17 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 0.32 | -2.13 | -1.44 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 2.41 | 0.68 | 0.58 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 0.30 | -2.84 | -3.57 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | -0.04 | -2.57 | -2.75 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | -0.90 | -1.62 | -1.55 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 3.40 | 0.47 | 0.94 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | -2.67 | -3.44 | -2.98 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 0.19 | -2.24 | -2.42 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -6.31 | -8.00 | -8.08 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 2.47 | 2.07 | 0.35 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -5.93 | -8.32 | -9.01 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 0.15 | 0.44 | 0.80 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | -0.02 | -1.39 | -2.04 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 7.52 | 7.51 | 7.65 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 0.62 | 0.65 | 0.75 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | -1.38 | -3.19 | -2.76 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | -0.06 | -0.45 | -0.92 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 6.15 | 5.37 | 5.88 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -6.72 | -7.78 | -8.39 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -1.82 | -0.11 | 1.14 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -3.66 | 0.79 | 2.21 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | -0.11 | -0.65 | -1.30 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.89 | 1.15 | 1.12 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -3.39 | -3.41 | -3.49 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.32 | 1.35 | 1.18 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -0.93 | -0.83 | -0.86 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.98 | -0.59 | -0.80 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 0.97 | -0.40 | -0.03 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.21 | 0.00 | 0.06 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.08 | 0.53 | 0.46 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | -0.29 | -0.62 | -0.79 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 8.60 | 3.28 | 2.63 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | -0.28 | -0.61 | -0.78 |
| MD | 0.09 | -0.99 | -0.97 | |||||||||
| MAD | 2.19 | 2.36 | 2.38 | |||||||||
| RMSD | 3.02 | 3.21 | 3.28 | |||||||||