Density functional: revTPSS
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 | 19.93 | 20.25 | 20.16 |
| 2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 13.17 | 12.89 | 13.13 |
| 3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 10.18 | 9.73 | 9.72 |
| 4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 11.62 | 10.62 | 10.48 |
| 5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 10.46 | 6.79 | 7.66 | ||
| 6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 19.57 | 14.92 | 15.82 | ||
| 7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 9.85 | 10.69 | 10.66 |
| 8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 15.85 | 14.94 | 14.71 | ||||
| 9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 3.31 | 2.43 | 2.96 |
| 10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 5.58 | 4.27 | 4.36 |
| 11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | 1.65 | 2.48 | 2.55 | ||||
| 12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 2.61 | 1.77 | 1.54 | ||
| 13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 4.01 | 2.74 | 2.64 | ||
| 14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 4.10 | 2.65 | 2.50 | ||
| 15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 0.29 | -2.13 | -2.99 | ||
| 16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 4.59 | 3.72 | 3.81 | ||
| 17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -8.17 | -9.98 | -9.89 | ||
| 18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 6.65 | 4.45 | 5.07 |
| 19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 6.08 | 3.89 | 4.37 | ||
| 20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 6.21 | 4.64 | 4.76 |
| 21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | -0.92 | -3.76 | -4.10 | ||
| 22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 3.70 | 1.43 | 1.26 | ||
| 23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 7.96 | 7.30 | 7.30 | ||
| 24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 7.29 | 4.66 | 5.04 | ||
| 25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 6.53 | 5.85 | 6.14 | ||
| 26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 5.00 | 2.80 | 2.61 | ||
| 27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -5.79 | -7.31 | -7.41 | ||
| 28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 9.08 | 8.72 | 7.59 | |
| 29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -5.89 | -8.02 | -8.54 | ||
| 30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | -2.16 | -1.91 | -1.67 |
| 31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 1.85 | 0.66 | 0.10 | ||||
| 32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 12.07 | 12.05 | 12.17 | ||||
| 33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 1.84 | 1.86 | 1.94 | ||||
| 34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | -2.77 | -4.40 | -4.09 | ||
| 35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 5.35 | 5.00 | 4.60 |
| 36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 4.47 | 3.76 | 4.18 |
| 37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -9.07 | -10.01 | -10.53 | ||
| 38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | 4.83 | 6.38 | 6.99 | ||
| 39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -6.31 | -2.36 | -1.16 | ||
| 40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 0.25 | -0.24 | -0.80 | ||||
| 41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 1.80 | 1.14 | 1.16 |
| 42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | 1.32 | 1.30 | 1.22 | ||||
| 43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 2.56 | 0.81 | 0.72 | ||||
| 44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.30 | -1.22 | -1.24 | ||||
| 45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.72 | -0.37 | -0.53 | ||||
| 46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 7.64 | 6.41 | 6.63 | ||
| 47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.09 | 0.10 | 0.14 | ||||
| 48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 0.89 | 0.40 | 0.36 | ||||
| 49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 2.49 | 2.19 | 2.04 |
| 50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 5.90 | 1.11 | 0.74 | ||||
| 51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 2.51 | 2.21 | 2.06 |
| MD | 4.08 | 3.10 | 3.12 | |||||||||
| MAD | 5.77 | 5.13 | 5.19 | |||||||||
| RMSD | 7.37 | 6.79 | 6.89 | |||||||||