|
III.G.11. |
Comparison of polarizabilities for HSEh1PBE/cc-pVDZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.359 | ||
| C60 | Buckminsterfullerene | 71.868 | 79.000 | -7.132 |
| NaLi | lithium sodium | 33.419 | 39.999 | -6.580 |
| ClF3 | Chlorine trifluoride | 2.837 | 7.483 | -4.647 |
| ClF3 | Chlorine trifluoride | 3.371 | 7.483 | -4.113 |
| SiH3Cl | chlorosilane | 5.017 | 9.113 | -4.097 |
| PBr3 | Phosphorus tribromide | 10.540 | 14.380 | -3.840 |
| C16H10 | Pyrene | 26.300 | 29.720 | -3.419 |
| CSe2 | Carbon diselenide | 7.958 | 11.269 | -3.311 |
| GeCl4 | Germanium Tetrachloride | 9.341 | 12.490 | -3.150 |
| AsCl3 | Arsenous trichloride | 8.305 | 11.370 | -3.065 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.924 | 17.886 | -2.962 |
| BBr3 | Boron tribromide | 8.553 | 11.351 | -2.798 |
| BCl3 | Borane, trichloro- | 5.915 | 8.700 | -2.785 |
| CH2Br2 | dibromomethane | 5.917 | 8.680 | -2.763 |
| CS2 | Carbon disulfide | 5.993 | 8.749 | -2.755 |
| Cl2CS | Thiophosgene | 6.855 | 9.573 | -2.718 |
| CCl3CHO | trichloroacetaldehyde | 7.791 | 10.500 | -2.709 |
| CCl4 | Carbon tetrachloride | 7.327 | 10.002 | -2.676 |
| As4 | Arsenic tetramer | 14.865 | 17.293 | -2.428 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.508 | 8.881 | -2.373 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.038 | 8.401 | -2.362 |
| CHCl3 | Chloroform | 5.805 | 8.129 | -2.324 |
| CH2Cl2 | Methylene chloride | 4.356 | 6.659 | -2.304 |
| Br2 | Bromine diatomic | 4.161 | 6.431 | -2.270 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.395 | 15.610 | -2.215 |
| CH3CHBrCH3 | i-propyl bromide | 7.389 | 9.600 | -2.211 |
| HCCCl | Chloroacetylene | 3.890 | 6.070 | -2.180 |
| C10H8 | naphthalene | 15.377 | 17.400 | -2.023 |
| N2O4 | Dinitrogen tetroxide | 4.477 | 6.495 | -2.018 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.005 | 8.000 | -1.996 |
| Cl2 | Chlorine diatomic | 2.644 | 4.610 | -1.966 |
| CF2Cl2 | difluorodichloromethane | 4.409 | 6.370 | -1.961 |
| C6H5CHO | benzaldehyde | 10.849 | 12.800 | -1.952 |
| BrCN | Cyanogen bromide | 3.877 | 5.824 | -1.947 |
| H2Se | Hydrogen selenide | 2.905 | 4.770 | -1.865 |
| CH3Br | methyl bromide | 3.755 | 5.610 | -1.855 |
| CF3Br | Bromotrifluoromethane | 3.796 | 5.650 | -1.855 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.884 | 13.729 | -1.845 |
| C9H20 | Nonane | 15.588 | 17.370 | -1.783 |
| C6H15N | triethylamine | 11.611 | 13.380 | -1.769 |
| C10H22 | Decane | 17.333 | 19.100 | -1.767 |
| C2H4S | Thiirane | 5.147 | 6.910 | -1.762 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.739 | 6.499 | -1.761 |
| BeH2 | beryllium dihydride | 2.580 | 4.340 | -1.761 |
| P | Phosphorus atom | 1.898 | 3.630 | -1.732 |
| CH3SCH3 | Dimethyl sulfide | 5.828 | 7.550 | -1.722 |
| CH3CH2CH2Br | n-propyl bromide | 7.351 | 9.070 | -1.719 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.784 | 6.499 | -1.716 |
| HBr | hydrogen bromide | 1.918 | 3.616 | -1.698 |
| C24H12 | Coronene | 40.804 | 42.499 | -1.695 |
| C2H6O2S | Dimethyl sulfone | 6.706 | 8.401 | -1.695 |
| C2H5Br | Ethyl bromide | 5.592 | 7.280 | -1.689 |
| CH3CH2SH | ethanethiol | 5.755 | 7.380 | -1.625 |
| CH2ClCH2OH | 2-Chloroethanol | 5.259 | 6.880 | -1.621 |
| CF3Cl | Methane, chlorotrifluoro- | 3.046 | 4.650 | -1.604 |
| CH3CH2SH | ethanethiol | 5.806 | 7.380 | -1.574 |
| OCS | Carbonyl sulfide | 3.529 | 5.090 | -1.561 |
| C4H5N | Pyrrole | 6.417 | 7.940 | -1.522 |
| CH3CH2CH2CN | Butanenitrile | 6.924 | 8.400 | -1.476 |
| C4H4O | Furan | 5.779 | 7.230 | -1.451 |
| SeF6 | Selenium hexafluoride | 3.870 | 5.320 | -1.449 |
| C6H12 | hex-1-ene | 10.201 | 11.650 | -1.449 |
| C5H10O | 3-Pentanone | 8.522 | 9.930 | -1.407 |
| H2S | Hydrogen sulfide | 2.231 | 3.631 | -1.399 |
| H2S | Hydrogen sulfide | 2.232 | 3.631 | -1.398 |
| C6H6 | Benzene | 8.564 | 9.959 | -1.396 |
| CHCCH2CH3 | 1-Butyne | 6.028 | 7.410 | -1.382 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.591 | 7.969 | -1.378 |
| CH3Cl | Methyl chloride | 3.048 | 4.416 | -1.367 |
| CH3Cl | Methyl chloride | 3.049 | 4.416 | -1.367 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.344 | 7.700 | -1.356 |
| C3H4N2 | 1H-Imidazole | 5.734 | 7.090 | -1.356 |
| C5H8O | Cyclopentanone | 7.901 | 9.250 | -1.348 |
| AsH3 | Arsine | 4.132 | 5.468 | -1.336 |
| CH2CHCHO | Acrolein | 5.056 | 6.379 | -1.323 |
| CH3CH2COOH | Propanoic Acid | 5.638 | 6.960 | -1.322 |
| O3 | Ozone | 1.768 | 3.079 | -1.311 |
| C3H7OC3H7 | di-n-propyl ether | 10.918 | 12.219 | -1.301 |
| C4H10O | Methyl propyl ether | 7.563 | 8.860 | -1.297 |
| CF3CHF2 | pentafluoroethane | 3.336 | 4.623 | -1.288 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.374 | 9.650 | -1.275 |
| CH3CCH | propyne | 4.286 | 5.550 | -1.264 |
| CH2CO | Ketene | 3.158 | 4.400 | -1.241 |
| C3H7ONO | Propyl nitrite | 7.259 | 8.500 | -1.240 |
| HCl | Hydrogen chloride | 1.287 | 2.515 | -1.228 |
| HCl | Hydrogen chloride | 1.287 | 2.515 | -1.228 |
| SF6 | Sulfur Hexafluoride | 3.263 | 4.490 | -1.227 |
| C3H7OC3H7 | di-n-propyl ether | 11.021 | 12.219 | -1.198 |
| C4H8O2 | Ethyl acetate | 7.430 | 8.620 | -1.190 |
| CH3SH | Methanethiol | 4.007 | 5.186 | -1.180 |
| CH2CHCHO | Acrolein | 5.200 | 6.379 | -1.179 |
| CH3SH | Methanethiol | 4.008 | 5.186 | -1.178 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.874 | 8.049 | -1.175 |
| SO2 | Sulfur dioxide | 2.722 | 3.882 | -1.161 |
| SO2 | Sulfur dioxide | 2.723 | 3.882 | -1.160 |
| N2H4 | Hydrazine | 2.314 | 3.460 | -1.146 |
| C2N2 | Cyanogen | 3.882 | 5.015 | -1.133 |
| CH3NO2 | Methane, nitro- | 3.677 | 4.800 | -1.123 |
| C4H10O | 1-Butanol | 7.451 | 8.570 | -1.118 |
| HCOOC2H5 | Ethyl formate | 5.774 | 6.880 | -1.106 |
| C4H10O | Ethoxy ethane | 7.627 | 8.730 | -1.102 |
| C2H2 | Acetylene | 2.393 | 3.487 | -1.094 |
| C2H2 | Acetylene | 2.393 | 3.487 | -1.093 |
| CH2CHCH2CH3 | 1-Butene | 6.739 | 7.830 | -1.091 |
| SO3 | Sulfur trioxide | 3.219 | 4.297 | -1.079 |
| C3F6 | hexafluoropropene | 4.761 | 5.838 | -1.078 |
| C3H6O3 | 1,3,5-Trioxane | 5.951 | 7.020 | -1.069 |
| F2SO | Thionyl Fluoride | 2.861 | 3.927 | -1.066 |
| NF3 | Nitrogen trifluoride | 1.745 | 2.810 | -1.065 |
| CH3CH2CHO | Propanal | 5.285 | 6.350 | -1.065 |
| C4H2 | Diacetylene | 5.748 | 6.811 | -1.063 |
| NO2 | Nitrogen dioxide | 1.856 | 2.910 | -1.055 |
| NO2 | Nitrogen dioxide | 1.856 | 2.910 | -1.055 |
| GeF4 | Germanium tetrafluoride | 3.000 | 4.050 | -1.050 |
| CHONH2 | formamide | 3.031 | 4.080 | -1.049 |
| CHONH2 | formamide | 3.031 | 4.080 | -1.049 |
| C2H5CN | ethyl cyanide | 5.206 | 6.240 | -1.034 |
| CH3CH2CH2CH3 | Butane | 7.003 | 8.020 | -1.017 |
| CH3OCH3 | Dimethyl ether | 4.159 | 5.160 | -1.001 |
| Si2H6 | disilane | 8.411 | 9.410 | -0.998 |
| CH3CH2OH | Ethanol | 4.117 | 5.112 | -0.995 |
| CH3COCH3 | Acetone | 5.278 | 6.270 | -0.991 |
| CH2CHCH3 | Propene | 4.998 | 5.990 | -0.991 |
| C2H4 | Ethylene | 3.197 | 4.188 | -0.990 |
| CH2CHCH3 | Propene | 5.000 | 5.990 | -0.990 |
| C2H4 | Ethylene | 3.198 | 4.188 | -0.990 |
| C3H6 | Cyclopropane | 4.651 | 5.640 | -0.989 |
| C3H6 | Cyclopropane | 4.653 | 5.640 | -0.987 |
| N2O | Nitrous oxide | 2.037 | 2.998 | -0.961 |
| N2O | Nitrous oxide | 2.037 | 2.998 | -0.961 |
| C2H4O | Ethylene oxide | 3.491 | 4.431 | -0.940 |
| CHF3 | Methane, trifluoro- | 1.864 | 2.801 | -0.937 |
| C3H7OH | 1-Propanol | 5.759 | 6.670 | -0.911 |
| HCOOH | Formic acid | 2.432 | 3.319 | -0.887 |
| HCOOH | Formic acid | 2.432 | 3.319 | -0.887 |
| CH2F2 | Methane, difluoro- | 1.894 | 2.761 | -0.867 |
| CH2CCH2 | allene | 4.833 | 5.690 | -0.857 |
| HCOOH | Formic acid | 2.471 | 3.319 | -0.848 |
| PF5 | Phosphorus pentafluoride | 2.838 | 3.650 | -0.812 |
| NH3 | Ammonia | 1.311 | 2.103 | -0.792 |
| NH3 | Ammonia | 1.312 | 2.103 | -0.791 |
| CH3OH | Methyl alcohol | 2.421 | 3.210 | -0.788 |
| CH3OH | Methyl alcohol | 2.421 | 3.210 | -0.788 |
| CH3NH2 | methyl amine | 2.971 | 3.754 | -0.782 |
| CH3NH2 | methyl amine | 2.972 | 3.754 | -0.781 |
| H2CO | Formaldehyde | 1.995 | 2.770 | -0.775 |
| H2CO | Formaldehyde | 1.995 | 2.770 | -0.774 |
| HCN | Hydrogen cyanide | 1.835 | 2.593 | -0.758 |
| HCN | Hydrogen cyanide | 1.835 | 2.593 | -0.758 |
| PH3 | Phosphine | 3.483 | 4.237 | -0.753 |
| PH3 | Phosphine | 3.484 | 4.237 | -0.752 |
| BF3 | Borane, trifluoro- | 1.677 | 2.420 | -0.742 |
| CH3CN | Acetonitrile | 3.539 | 4.280 | -0.740 |
| SiH4 | Silane | 4.045 | 4.777 | -0.733 |
| SiH4 | Silane | 4.045 | 4.777 | -0.732 |
| O2 | Oxygen diatomic | 0.843 | 1.562 | -0.719 |
| H2O | Water | 0.786 | 1.501 | -0.715 |
| H2O | Water | 0.786 | 1.501 | -0.715 |
| CO2 | Carbon dioxide | 1.800 | 2.507 | -0.707 |
| CO2 | Carbon dioxide | 1.801 | 2.507 | -0.707 |
| C2H6 | Ethane | 3.578 | 4.226 | -0.649 |
| NO | Nitric oxide | 1.053 | 1.698 | -0.645 |
| NO | Nitric oxide | 1.053 | 1.698 | -0.645 |
| O2 | Oxygen diatomic | 0.917 | 1.562 | -0.645 |
| O2 | Oxygen diatomic | 0.918 | 1.562 | -0.644 |
| CH3F | Methyl fluoride | 1.933 | 2.540 | -0.607 |
| CH3F | Methyl fluoride | 1.934 | 2.540 | -0.606 |
| C3H8 | Propane | 5.323 | 5.921 | -0.598 |
| C3H8 | Propane | 5.324 | 5.921 | -0.597 |
| C2H6 | Ethane | 3.645 | 4.226 | -0.582 |
| CH3CHO | Acetaldehyde | 3.697 | 4.278 | -0.581 |
| C2H6 | Ethane | 3.646 | 4.226 | -0.581 |
| C2H6 | Ethane | 3.646 | 4.226 | -0.580 |
| F2 | Fluorine diatomic | 0.618 | 1.160 | -0.542 |
| CO | Carbon monoxide | 1.437 | 1.953 | -0.516 |
| B2H6 | Diborane | 4.612 | 5.115 | -0.503 |
| B2H6 | Diborane | 4.613 | 5.115 | -0.502 |
| N2 | Nitrogen diatomic | 1.223 | 1.710 | -0.487 |
| N2 | Nitrogen diatomic | 1.223 | 1.710 | -0.487 |
| N2 | Nitrogen diatomic | 1.223 | 1.710 | -0.487 |
| CH4 | Methane | 1.975 | 2.448 | -0.473 |
| CH4 | Methane | 1.976 | 2.448 | -0.472 |
| HF | Hydrogen fluoride | 0.372 | 0.800 | -0.429 |
| CO | Carbon monoxide | 1.577 | 1.953 | -0.376 |
| GeH4 | Germane | 4.416 | 4.770 | -0.354 |
| GeH4 | Germane | 4.419 | 4.770 | -0.351 |
| H2 | Hydrogen diatomic | 0.451 | 0.787 | -0.336 |
| H2+ | Hydrogen cation | 0.341 | 0.469 | -0.129 |
| N2 | Nitrogen diatomic | 1.812 | 1.710 | 0.102 |
| C10H8 | Azulene | 16.829 | 15.520 | 1.309 |
| CaO | Calcium monoxide | 6.682 | 2.841 | 3.842 |