Density functional: PBE1KCIS
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 | 0.64 | 1.10 | 0.54 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | -1.73 | -1.97 | -1.97 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 0.40 | 0.00 | -0.12 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 3.82 | 2.72 | 2.49 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 4.48 | 0.35 | 1.99 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | -1.25 | -6.55 | -3.70 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 0.24 | 1.22 | 0.82 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 0.14 | -0.97 | -1.01 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 0.40 | -0.58 | 0.12 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 0.94 | -0.47 | -0.46 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -3.03 | -2.03 | -2.15 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | -3.31 | -4.23 | -4.17 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | -2.05 | -3.49 | -3.17 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | -1.89 | -3.48 | -3.23 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | -1.30 | -3.94 | -4.74 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | -2.56 | -3.60 | -3.05 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -1.50 | -3.56 | -2.96 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 2.06 | 0.12 | 1.66 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | -0.02 | -2.52 | -1.25 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 1.82 | -0.02 | 0.19 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 1.35 | -1.94 | -2.56 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 0.11 | -2.34 | -2.20 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | -1.58 | -2.34 | -2.02 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 4.02 | 1.02 | 1.98 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | -4.07 | -4.79 | -4.09 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 1.17 | -1.22 | -1.00 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -5.27 | -6.93 | -6.75 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 0.33 | -0.02 | -2.63 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -5.91 | -8.13 | -8.67 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 0.94 | 1.14 | 1.64 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 1.18 | -0.15 | -0.65 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 8.17 | 8.15 | 8.31 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 0.92 | 0.91 | 1.05 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 0.27 | -1.62 | -0.78 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | -1.01 | -1.43 | -1.79 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 7.68 | 6.86 | 7.56 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -6.36 | -7.28 | -7.84 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -2.68 | -1.16 | 1.25 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -4.24 | 0.12 | 1.00 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 2.04 | 1.50 | 0.96 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.87 | 1.16 | 1.14 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -3.88 | -3.93 | -4.00 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.17 | 1.29 | 1.25 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.09 | -1.02 | -1.04 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -1.02 | -0.59 | -0.90 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 0.18 | -1.22 | -0.43 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.16 | -0.01 | 0.07 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.13 | 0.56 | 0.57 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | -0.78 | -1.12 | -1.23 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 8.88 | 3.89 | 3.57 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | -0.80 | -1.14 | -1.26 |
| MD | 0.02 | -1.05 | -0.86 | |||||||||
| MAD | 2.27 | 2.31 | 2.35 | |||||||||
| RMSD | 3.13 | 3.20 | 3.19 | |||||||||