|
III.G.11. |
Comparison of polarizabilities for HSEh1PBE/6-31G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.921 | ||
| C60 | Buckminsterfullerene | 67.940 | 79.000 | -11.060 |
| NaLi | lithium sodium | 32.582 | 39.999 | -7.418 |
| C16H10 | Pyrene | 24.642 | 29.720 | -5.078 |
| SiH3Cl | chlorosilane | 4.529 | 9.113 | -4.584 |
| ClF3 | Chlorine trifluoride | 3.314 | 7.483 | -4.170 |
| BBr3 | Boron tribromide | 7.222 | 11.351 | -4.129 |
| PBr3 | Phosphorus tribromide | 10.269 | 14.380 | -4.111 |
| C24H12 | Coronene | 38.416 | 42.499 | -4.083 |
| CSe2 | Carbon diselenide | 7.233 | 11.269 | -4.036 |
| CH2Br2 | dibromomethane | 4.906 | 8.680 | -3.774 |
| ClF3 | Chlorine trifluoride | 3.733 | 7.483 | -3.750 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.338 | 15.610 | -3.272 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.670 | 17.886 | -3.216 |
| GeCl4 | Germanium Tetrachloride | 9.278 | 12.490 | -3.212 |
| C10H8 | naphthalene | 14.252 | 17.400 | -3.148 |
| BCl3 | Borane, trichloro- | 5.558 | 8.700 | -3.142 |
| Br2 | Bromine diatomic | 3.313 | 6.431 | -3.119 |
| C10H22 | Decane | 15.998 | 19.100 | -3.102 |
| CH3CHBrCH3 | i-propyl bromide | 6.565 | 9.600 | -3.035 |
| C9H20 | Nonane | 14.388 | 17.370 | -2.982 |
| CH2CHCHCH2 | 1,3-Butadiene | 5.948 | 8.881 | -2.933 |
| CCl3CHO | trichloroacetaldehyde | 7.568 | 10.500 | -2.932 |
| CCl4 | Carbon tetrachloride | 7.123 | 10.002 | -2.880 |
| Cl2CS | Thiophosgene | 6.746 | 9.573 | -2.827 |
| AsCl3 | Arsenous trichloride | 8.578 | 11.370 | -2.792 |
| CS2 | Carbon disulfide | 5.986 | 8.749 | -2.763 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.000 | 13.729 | -2.729 |
| HCCCl | Chloroacetylene | 3.385 | 6.070 | -2.684 |
| C6H15N | triethylamine | 10.698 | 13.380 | -2.682 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.738 | 8.401 | -2.663 |
| C6H5CHO | benzaldehyde | 10.163 | 12.800 | -2.637 |
| CHCl3 | Chloroform | 5.552 | 8.129 | -2.578 |
| CH2Cl2 | Methylene chloride | 4.082 | 6.659 | -2.577 |
| CH3CH2CH2Br | n-propyl bromide | 6.529 | 9.070 | -2.541 |
| BrCN | Cyanogen bromide | 3.321 | 5.824 | -2.503 |
| CH3Br | methyl bromide | 3.134 | 5.610 | -2.476 |
| C2H5Br | Ethyl bromide | 4.878 | 7.280 | -2.402 |
| HBr | hydrogen bromide | 1.218 | 3.616 | -2.397 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.606 | 8.000 | -2.395 |
| H2Se | Hydrogen selenide | 2.414 | 4.770 | -2.356 |
| CF3Br | Bromotrifluoromethane | 3.304 | 5.650 | -2.346 |
| C6H12 | hex-1-ene | 9.390 | 11.650 | -2.260 |
| C6H6 | Benzene | 7.849 | 9.959 | -2.110 |
| C4H5N | Pyrrole | 5.835 | 7.940 | -2.105 |
| BeH2 | beryllium dihydride | 2.244 | 4.340 | -2.096 |
| CF2Cl2 | difluorodichloromethane | 4.277 | 6.370 | -2.094 |
| Cl2 | Chlorine diatomic | 2.543 | 4.610 | -2.067 |
| C3H7OC3H7 | di-n-propyl ether | 10.154 | 12.219 | -2.065 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.438 | 6.499 | -2.061 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.455 | 6.499 | -2.044 |
| C5H10O | 3-Pentanone | 7.932 | 9.930 | -1.998 |
| CH3SCH3 | Dimethyl sulfide | 5.571 | 7.550 | -1.979 |
| CH2ClCH2OH | 2-Chloroethanol | 4.918 | 6.880 | -1.962 |
| C3H7OC3H7 | di-n-propyl ether | 10.259 | 12.219 | -1.960 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.696 | 9.650 | -1.954 |
| CHCCH2CH3 | 1-Butyne | 5.471 | 7.410 | -1.939 |
| C4H4O | Furan | 5.304 | 7.230 | -1.925 |
| P | Phosphorus atom | 1.726 | 3.630 | -1.904 |
| CH3CH2CH2CN | Butanenitrile | 6.497 | 8.400 | -1.903 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.800 | 7.700 | -1.899 |
| CH3CH2SH | ethanethiol | 5.494 | 7.380 | -1.886 |
| C2H4S | Thiirane | 5.025 | 6.910 | -1.885 |
| Si2H6 | disilane | 7.542 | 9.410 | -1.868 |
| CH3CH2SH | ethanethiol | 5.514 | 7.380 | -1.865 |
| C5H8O | Cyclopentanone | 7.414 | 9.250 | -1.836 |
| C4H10O | Methyl propyl ether | 7.035 | 8.860 | -1.825 |
| AsH3 | Arsine | 3.649 | 5.468 | -1.819 |
| C3H4N2 | 1H-Imidazole | 5.316 | 7.090 | -1.774 |
| N2O4 | Dinitrogen tetroxide | 4.736 | 6.495 | -1.759 |
| C4H2 | Diacetylene | 5.071 | 6.811 | -1.740 |
| CF3Cl | Methane, chlorotrifluoro- | 2.927 | 4.650 | -1.723 |
| CH3CCH | propyne | 3.845 | 5.550 | -1.705 |
| CH2CHCHO | Acrolein | 4.696 | 6.379 | -1.683 |
| C4H10O | 1-Butanol | 6.913 | 8.570 | -1.657 |
| CH2CHCH2CH3 | 1-Butene | 6.179 | 7.830 | -1.651 |
| CH3CH2COOH | Propanoic Acid | 5.311 | 6.960 | -1.649 |
| C4H10O | Ethoxy ethane | 7.098 | 8.730 | -1.631 |
| CH3Cl | Methyl chloride | 2.795 | 4.416 | -1.621 |
| CH3Cl | Methyl chloride | 2.796 | 4.416 | -1.620 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.446 | 8.049 | -1.603 |
| C4H8O2 | Ethyl acetate | 7.024 | 8.620 | -1.596 |
| CH3CH2CH2CH3 | Butane | 6.454 | 8.020 | -1.566 |
| OCS | Carbonyl sulfide | 3.532 | 5.090 | -1.558 |
| H2S | Hydrogen sulfide | 2.084 | 3.631 | -1.546 |
| H2S | Hydrogen sulfide | 2.086 | 3.631 | -1.545 |
| CH2CHCHO | Acrolein | 4.871 | 6.379 | -1.509 |
| HCl | Hydrogen chloride | 1.010 | 2.515 | -1.505 |
| HCl | Hydrogen chloride | 1.010 | 2.515 | -1.504 |
| C3H7ONO | Propyl nitrite | 7.000 | 8.500 | -1.500 |
| N2H4 | Hydrazine | 1.971 | 3.460 | -1.489 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.482 | 7.969 | -1.488 |
| CH2CO | Ketene | 2.951 | 4.400 | -1.448 |
| CF3CHF2 | pentafluoroethane | 3.176 | 4.623 | -1.448 |
| C2H2 | Acetylene | 2.051 | 3.487 | -1.436 |
| C2H2 | Acetylene | 2.051 | 3.487 | -1.436 |
| CH3CH2CHO | Propanal | 4.915 | 6.350 | -1.435 |
| CH2CHCH3 | Propene | 4.567 | 5.990 | -1.423 |
| CH2CHCH3 | Propene | 4.569 | 5.990 | -1.421 |
| HCOOC2H5 | Ethyl formate | 5.477 | 6.880 | -1.403 |
| As4 | Arsenic tetramer | 15.937 | 17.293 | -1.356 |
| CH3COCH3 | Acetone | 4.922 | 6.270 | -1.348 |
| C2H5CN | ethyl cyanide | 4.893 | 6.240 | -1.347 |
| CH3SH | Methanethiol | 3.842 | 5.186 | -1.345 |
| CH3SH | Methanethiol | 3.843 | 5.186 | -1.344 |
| C3H6O3 | 1,3,5-Trioxane | 5.681 | 7.020 | -1.339 |
| SiH4 | Silane | 3.441 | 4.777 | -1.337 |
| SiH4 | Silane | 3.441 | 4.777 | -1.337 |
| C3H7OH | 1-Propanol | 5.336 | 6.670 | -1.333 |
| C3H6 | Cyclopropane | 4.308 | 5.640 | -1.332 |
| C3H6 | Cyclopropane | 4.310 | 5.640 | -1.330 |
| C2H4 | Ethylene | 2.881 | 4.188 | -1.307 |
| C2H4 | Ethylene | 2.882 | 4.188 | -1.306 |
| CH3OCH3 | Dimethyl ether | 3.863 | 5.160 | -1.297 |
| CH3CH2OH | Ethanol | 3.817 | 5.112 | -1.295 |
| GeF4 | Germanium tetrafluoride | 2.773 | 4.050 | -1.277 |
| CHONH2 | formamide | 2.804 | 4.080 | -1.275 |
| CHONH2 | formamide | 2.804 | 4.080 | -1.275 |
| CH2CCH2 | allene | 4.417 | 5.690 | -1.273 |
| C2N2 | Cyanogen | 3.762 | 5.015 | -1.253 |
| C2H6O2S | Dimethyl sulfone | 7.161 | 8.401 | -1.239 |
| O3 | Ozone | 1.841 | 3.079 | -1.238 |
| C3F6 | hexafluoropropene | 4.615 | 5.838 | -1.223 |
| CH3NO2 | Methane, nitro- | 3.585 | 4.800 | -1.214 |
| SeF6 | Selenium hexafluoride | 4.153 | 5.320 | -1.167 |
| NH3 | Ammonia | 0.969 | 2.103 | -1.134 |
| NH3 | Ammonia | 0.969 | 2.103 | -1.134 |
| PH3 | Phosphine | 3.113 | 4.237 | -1.124 |
| PH3 | Phosphine | 3.114 | 4.237 | -1.122 |
| C2H4O | Ethylene oxide | 3.331 | 4.431 | -1.099 |
| CH3NH2 | methyl amine | 2.665 | 3.754 | -1.088 |
| CH3NH2 | methyl amine | 2.666 | 3.754 | -1.087 |
| GeH4 | Germane | 3.686 | 4.770 | -1.084 |
| GeH4 | Germane | 3.689 | 4.770 | -1.081 |
| CHF3 | Methane, trifluoro- | 1.747 | 2.801 | -1.054 |
| NO2 | Nitrogen dioxide | 1.876 | 2.910 | -1.035 |
| NO2 | Nitrogen dioxide | 1.876 | 2.910 | -1.034 |
| N2 | Nitrogen diatomic | 0.677 | 1.710 | -1.033 |
| C3H8 | Propane | 4.898 | 5.921 | -1.023 |
| C3H8 | Propane | 4.900 | 5.921 | -1.021 |
| HCOOH | Formic acid | 2.312 | 3.319 | -1.008 |
| HCOOH | Formic acid | 2.312 | 3.319 | -1.008 |
| CH2F2 | Methane, difluoro- | 1.753 | 2.761 | -1.007 |
| CH3OH | Methyl alcohol | 2.239 | 3.210 | -0.971 |
| CH3OH | Methyl alcohol | 2.239 | 3.210 | -0.970 |
| C2H6 | Ethane | 3.271 | 4.226 | -0.955 |
| CH3CN | Acetonitrile | 3.327 | 4.280 | -0.952 |
| HCOOH | Formic acid | 2.367 | 3.319 | -0.952 |
| B2H6 | Diborane | 4.164 | 5.115 | -0.952 |
| B2H6 | Diborane | 4.164 | 5.115 | -0.951 |
| N2O | Nitrous oxide | 2.047 | 2.998 | -0.951 |
| N2O | Nitrous oxide | 2.047 | 2.998 | -0.951 |
| NF3 | Nitrogen trifluoride | 1.864 | 2.810 | -0.946 |
| BF3 | Borane, trifluoro- | 1.477 | 2.420 | -0.943 |
| H2CO | Formaldehyde | 1.851 | 2.770 | -0.918 |
| H2CO | Formaldehyde | 1.852 | 2.770 | -0.918 |
| HCN | Hydrogen cyanide | 1.686 | 2.593 | -0.907 |
| HCN | Hydrogen cyanide | 1.687 | 2.593 | -0.906 |
| C2H6 | Ethane | 3.352 | 4.226 | -0.874 |
| C2H6 | Ethane | 3.353 | 4.226 | -0.873 |
| C2H6 | Ethane | 3.353 | 4.226 | -0.873 |
| H2O | Water | 0.655 | 1.501 | -0.846 |
| H2O | Water | 0.656 | 1.501 | -0.845 |
| CH3CHO | Acetaldehyde | 3.434 | 4.278 | -0.844 |
| SO2 | Sulfur dioxide | 3.099 | 3.882 | -0.783 |
| SO2 | Sulfur dioxide | 3.101 | 3.882 | -0.781 |
| CH3F | Methyl fluoride | 1.774 | 2.540 | -0.766 |
| CH3F | Methyl fluoride | 1.775 | 2.540 | -0.765 |
| O2 | Oxygen diatomic | 0.828 | 1.562 | -0.734 |
| CO2 | Carbon dioxide | 1.781 | 2.507 | -0.727 |
| CO2 | Carbon dioxide | 1.781 | 2.507 | -0.726 |
| NO | Nitric oxide | 1.040 | 1.698 | -0.659 |
| NO | Nitric oxide | 1.040 | 1.698 | -0.659 |
| CH4 | Methane | 1.796 | 2.448 | -0.652 |
| CH4 | Methane | 1.797 | 2.448 | -0.651 |
| O2 | Oxygen diatomic | 0.923 | 1.562 | -0.639 |
| O2 | Oxygen diatomic | 0.923 | 1.562 | -0.638 |
| F2SO | Thionyl Fluoride | 3.318 | 3.927 | -0.609 |
| CO | Carbon monoxide | 1.378 | 1.953 | -0.575 |
| F2 | Fluorine diatomic | 0.596 | 1.160 | -0.565 |
| HF | Hydrogen fluoride | 0.284 | 0.800 | -0.517 |
| N2 | Nitrogen diatomic | 1.202 | 1.710 | -0.508 |
| N2 | Nitrogen diatomic | 1.202 | 1.710 | -0.508 |
| N2 | Nitrogen diatomic | 1.202 | 1.710 | -0.508 |
| PF5 | Phosphorus pentafluoride | 3.182 | 3.650 | -0.468 |
| CO | Carbon monoxide | 1.585 | 1.953 | -0.368 |
| SF6 | Sulfur Hexafluoride | 4.273 | 4.490 | -0.217 |
| SO3 | Sulfur trioxide | 4.131 | 4.297 | -0.166 |
| C10H8 | Azulene | 15.731 | 15.520 | 0.211 |
| K | Potassium atom | 48.679 | 43.400 | 5.279 |
| CaO | Calcium monoxide | 15.499 | 2.841 | 12.658 |