Density functional: revTPSSh
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 | 16.65 | 16.94 | 16.69 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 11.27 | 10.99 | 11.12 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 8.02 | 7.58 | 7.55 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 8.81 | 7.86 | 7.68 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 7.60 | 4.12 | 5.10 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 14.24 | 9.85 | 11.24 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 8.60 | 9.38 | 9.25 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 12.54 | 11.69 | 11.49 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 1.66 | 0.83 | 1.35 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 4.97 | 3.72 | 3.75 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -0.08 | 0.70 | 0.74 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 1.05 | 0.25 | 0.15 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 2.41 | 1.22 | 1.26 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 2.51 | 1.14 | 1.14 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | -0.46 | -2.77 | -3.63 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 2.81 | 1.99 | 2.23 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -8.23 | -9.93 | -9.71 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 4.62 | 2.50 | 3.46 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 4.30 | 2.22 | 2.88 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 5.29 | 3.82 | 3.74 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | -1.25 | -3.92 | -4.53 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 2.44 | 0.28 | 0.19 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 5.85 | 5.23 | 5.34 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 6.04 | 3.55 | 4.03 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 4.66 | 4.01 | 4.42 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 3.16 | 1.08 | 1.02 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -6.23 | -7.67 | -7.67 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 8.32 | 7.98 | 6.42 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -5.45 | -7.49 | -8.04 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | -2.14 | -1.89 | -1.56 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 0.86 | -0.28 | -0.82 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 10.09 | 10.07 | 10.19 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 1.43 | 1.45 | 1.54 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | -3.38 | -4.91 | -4.48 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 4.39 | 4.07 | 3.68 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 3.18 | 2.52 | 2.98 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -8.20 | -9.11 | -9.60 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | 3.36 | 4.84 | 6.03 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -5.23 | -1.47 | -0.36 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | -0.68 | -1.14 | -1.66 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.76 | 1.13 | 1.10 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | 0.20 | 0.18 | 0.12 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 2.56 | 0.89 | 0.77 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.03 | -0.95 | -0.97 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.67 | -0.34 | -0.53 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 6.13 | 4.96 | 5.33 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.10 | 0.08 | 0.12 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 0.89 | 0.43 | 0.38 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 2.05 | 1.78 | 1.64 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 6.02 | 1.45 | 1.00 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 2.07 | 1.79 | 1.65 |
| MD | 2.94 | 2.01 | 2.06 | |||||||||
| MAD | 4.63 | 4.05 | 4.16 | |||||||||
| RMSD | 5.97 | 5.55 | 5.65 | |||||||||