Density functional: B3PW91
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 | 3.08 | 3.52 | 3.33 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 1.01 | 0.55 | 0.90 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 1.96 | 1.35 | 1.28 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 4.80 | 3.30 | 3.07 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 6.62 | 1.28 | 2.53 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 5.86 | -0.95 | 0.60 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 1.10 | 2.26 | 2.24 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 2.71 | 1.32 | 1.00 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 1.50 | 0.17 | 0.99 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 2.28 | 0.33 | 0.43 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -3.26 | -2.05 | -1.90 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | -1.36 | -2.56 | -2.89 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 0.11 | -1.69 | -1.86 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 0.35 | -1.71 | -1.97 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 0.29 | -3.29 | -4.65 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | -0.28 | -1.58 | -1.36 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -1.90 | -4.55 | -4.41 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 2.41 | -0.67 | 0.35 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 2.37 | -0.80 | -0.06 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 3.13 | 0.95 | 0.83 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 2.26 | -1.73 | -2.68 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 2.03 | -1.27 | -1.54 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 0.95 | 0.04 | 0.04 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 5.17 | 1.36 | 1.86 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | -1.00 | -2.14 | -1.48 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 2.67 | -0.46 | -0.82 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -4.54 | -6.70 | -6.91 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 2.83 | 2.35 | 0.35 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -4.68 | -7.83 | -8.66 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 0.39 | 0.76 | 1.17 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 1.35 | -0.59 | -1.30 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 8.44 | 8.44 | 8.60 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 0.81 | 0.87 | 0.96 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 0.41 | -1.96 | -1.49 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 0.31 | -0.27 | -0.82 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 7.51 | 6.50 | 7.12 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -5.78 | -7.14 | -7.96 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -1.76 | 0.41 | 1.69 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -6.88 | -0.97 | 0.83 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 1.17 | 0.52 | -0.41 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 2.03 | 1.07 | 1.06 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -3.00 | -3.04 | -3.15 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.78 | 1.23 | 1.02 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.06 | -0.95 | -0.97 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -1.07 | -0.54 | -0.81 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 2.70 | 0.85 | 1.28 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.23 | 0.02 | 0.10 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.25 | 0.52 | 0.44 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | -0.15 | -0.60 | -0.82 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 9.78 | 3.02 | 2.07 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | -0.14 | -0.58 | -0.81 |
| MD | 1.14 | -0.27 | -0.27 | |||||||||
| MAD | 2.60 | 1.95 | 2.08 | |||||||||
| RMSD | 3.47 | 2.82 | 3.00 | |||||||||