Density functional: TPSSh
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 | 12.10 | 12.38 | 12.27 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 8.73 | 8.39 | 8.64 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 6.43 | 5.96 | 5.94 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 8.45 | 7.38 | 7.27 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 8.93 | 5.14 | 6.07 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 10.85 | 6.06 | 7.08 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 5.78 | 6.59 | 6.57 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 9.71 | 8.76 | 8.56 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 2.65 | 1.72 | 2.29 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 4.43 | 3.03 | 3.15 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -1.29 | -0.43 | -0.37 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | -0.13 | -0.99 | -1.19 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 1.42 | 0.15 | 0.07 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 1.54 | 0.07 | -0.07 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 0.68 | -1.89 | -2.75 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 1.44 | 0.54 | 0.69 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -4.68 | -6.54 | -6.39 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 4.15 | 1.81 | 2.46 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 3.63 | 1.38 | 1.89 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 4.61 | 3.07 | 3.03 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 1.12 | -1.70 | -2.21 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 3.38 | 1.02 | 0.85 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 3.45 | 2.81 | 2.80 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 6.36 | 3.67 | 4.07 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 2.11 | 1.33 | 1.70 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 4.25 | 2.01 | 1.82 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -4.64 | -6.19 | -6.27 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 6.35 | 5.99 | 4.74 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -5.02 | -7.29 | -7.82 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | -0.69 | -0.40 | -0.13 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 2.19 | 0.82 | 0.36 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 10.07 | 10.07 | 10.17 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 1.19 | 1.24 | 1.29 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | -1.07 | -2.73 | -2.39 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 3.19 | 2.80 | 2.41 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 5.80 | 5.10 | 5.52 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -7.26 | -8.26 | -8.78 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | 0.25 | 1.86 | 2.66 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -8.31 | -4.10 | -2.99 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 0.94 | 0.46 | -0.12 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.91 | 1.22 | 1.22 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -0.25 | -0.27 | -0.34 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.50 | 1.65 | 1.56 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.16 | -1.07 | -1.09 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.91 | -0.55 | -0.73 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 4.61 | 3.33 | 3.59 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.12 | 0.08 | 0.13 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.13 | 0.62 | 0.58 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 1.27 | 0.96 | 0.81 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 8.38 | 3.46 | 2.90 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 1.31 | 0.99 | 0.84 |
| MD | 2.60 | 1.60 | 1.62 | |||||||||
| MAD | 4.00 | 3.26 | 3.33 | |||||||||
| RMSD | 5.11 | 4.42 | 4.49 | |||||||||