Density functional: HCTH
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 | -0.41 | 0.31 | 0.28 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | -8.15 | -8.51 | -8.00 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 2.57 | 1.96 | 1.14 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 5.42 | 3.73 | 0.51 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 13.20 | 6.82 | 6.25 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 19.05 | 10.86 | 13.99 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | -2.72 | -1.21 | -0.39 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 4.73 | 3.01 | 1.26 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 1.11 | -0.41 | 0.83 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 0.27 | -1.91 | -4.29 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -1.87 | -0.33 | 0.74 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 2.29 | 0.87 | -1.00 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 3.95 | 1.74 | -0.12 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 4.40 | 1.95 | 0.02 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 3.51 | -0.56 | -6.30 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 3.60 | 2.00 | 2.01 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | 0.76 | -2.41 | -4.31 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 6.23 | 3.24 | 7.46 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 7.13 | 3.28 | 4.51 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 3.27 | 0.43 | 1.80 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 6.30 | 1.22 | -5.01 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 5.75 | 1.96 | -0.68 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 5.88 | 4.71 | 4.19 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 11.66 | 7.02 | 5.42 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 1.66 | 0.53 | 1.80 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 9.04 | 5.35 | 1.94 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -2.09 | -4.65 | -7.33 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 2.40 | 1.85 | -8.25 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -3.86 | -7.29 | -11.04 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 0.68 | 0.98 | 1.98 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 5.08 | 3.03 | 0.22 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 12.20 | 12.16 | 12.87 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 1.74 | 1.73 | 2.08 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 4.41 | 1.49 | 0.95 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 0.74 | 0.09 | -1.78 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 10.83 | 9.56 | 10.71 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -5.88 | -7.31 | -10.45 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -0.91 | 1.43 | 11.25 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -14.88 | -8.15 | -0.26 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 6.92 | 6.09 | 3.62 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 2.80 | 1.71 | 1.19 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -3.72 | -3.80 | -4.59 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 5.28 | 2.37 | 1.24 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.67 | -1.57 | -1.88 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -1.22 | -0.56 | -1.04 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 6.35 | 4.19 | 5.41 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.45 | -0.21 | -0.13 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.90 | 1.02 | 0.52 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 0.20 | -0.32 | -1.23 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 15.69 | 7.98 | 4.76 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 0.22 | -0.29 | -1.18 |
| MD | 2.97 | 1.32 | 0.62 | |||||||||
| MAD | 4.84 | 3.26 | 3.73 | |||||||||
| RMSD | 6.50 | 4.46 | 5.26 | |||||||||