Density functional: rPW86PBE
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 | 9.05 | 9.24 | 9.26 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 5.24 | 4.94 | 5.20 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 7.21 | 6.81 | 6.78 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 13.24 | 12.37 | 12.22 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 13.71 | 10.66 | 11.17 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 16.67 | 12.83 | 13.23 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 2.34 | 2.97 | 3.07 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 9.43 | 8.68 | 8.41 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 7.63 | 6.87 | 7.30 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 3.65 | 2.51 | 2.56 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | 0.05 | 0.73 | 0.86 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 2.15 | 1.46 | 1.19 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 3.44 | 2.43 | 2.21 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 3.53 | 2.34 | 2.08 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 3.07 | 0.98 | 0.10 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 3.72 | 3.01 | 3.01 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | 0.33 | -1.17 | -1.23 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 7.04 | 5.05 | 5.52 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 5.86 | 4.06 | 4.29 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 5.25 | 4.04 | 3.94 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 4.18 | 1.94 | 1.33 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 5.91 | 3.99 | 3.68 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 5.27 | 4.76 | 4.67 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 6.11 | 3.95 | 4.06 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 4.19 | 3.54 | 3.80 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 7.72 | 5.91 | 5.55 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -1.51 | -2.76 | -2.96 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 3.03 | 2.73 | 1.72 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -4.29 | -6.16 | -6.70 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 0.87 | 1.12 | 1.32 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 6.48 | 5.36 | 4.90 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 12.35 | 12.35 | 12.43 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 1.66 | 1.71 | 1.75 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 3.47 | 2.15 | 2.27 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 1.93 | 1.62 | 1.26 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 12.58 | 12.02 | 12.30 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -5.85 | -6.69 | -7.17 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | 0.32 | 1.65 | 2.28 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -13.59 | -10.16 | -8.93 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 6.48 | 6.10 | 5.55 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.80 | 1.24 | 1.21 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -0.04 | -0.05 | -0.12 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.27 | 1.76 | 1.60 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.49 | -1.41 | -1.43 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.99 | -0.70 | -0.82 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 5.59 | 4.55 | 4.65 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.09 | 0.09 | 0.12 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.13 | 0.72 | 0.65 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 0.25 | -0.00 | -0.15 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 8.50 | 4.48 | 3.78 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 0.29 | 0.03 | -0.12 |
| MD | 3.89 | 3.07 | 3.01 | |||||||||
| MAD | 4.98 | 4.21 | 4.17 | |||||||||
| RMSD | 6.43 | 5.50 | 5.50 | |||||||||