|
III.G.11. |
Comparison of polarizabilities for wB97X-D/6-31G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.070 | ||
| SiH3Cl | chlorosilane | 4.438 | 9.113 | -4.675 |
| NaLi | lithium sodium | 35.343 | 39.999 | -4.656 |
| ClF3 | Chlorine trifluoride | 2.973 | 7.483 | -4.511 |
| ClF3 | Chlorine trifluoride | 3.510 | 7.483 | -3.973 |
| AsCl3 | Arsenous trichloride | 8.395 | 11.370 | -2.975 |
| C10H8 | naphthalene | 14.487 | 17.400 | -2.913 |
| BCl3 | Borane, trichloro- | 5.870 | 8.700 | -2.830 |
| CCl4 | Carbon tetrachloride | 7.262 | 10.002 | -2.740 |
| C9H20 | Nonane | 14.714 | 17.370 | -2.656 |
| C6H5CHO | benzaldehyde | 10.298 | 12.800 | -2.502 |
| CS2 | Carbon disulfide | 6.272 | 8.749 | -2.476 |
| CHCl3 | Chloroform | 5.770 | 8.129 | -2.360 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.042 | 8.401 | -2.359 |
| CH2Br2 | dibromomethane | 6.326 | 8.680 | -2.355 |
| CH2Cl2 | Methylene chloride | 4.328 | 6.659 | -2.332 |
| As4 | Arsenic tetramer | 14.973 | 17.293 | -2.320 |
| Si2H6 | disilane | 7.276 | 9.410 | -2.134 |
| C2H6O2S | Dimethyl sulfone | 6.400 | 8.401 | -2.001 |
| CH3SCH3 | Dimethyl sulfide | 5.652 | 7.550 | -1.898 |
| C4H5N | Pyrrole | 6.052 | 7.940 | -1.888 |
| C6H6 | Benzene | 8.089 | 9.959 | -1.870 |
| N2O4 | Dinitrogen tetroxide | 4.630 | 6.495 | -1.865 |
| P | Phosphorus atom | 1.789 | 3.630 | -1.841 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.681 | 6.499 | -1.819 |
| CF2Cl2 | difluorodichloromethane | 4.552 | 6.370 | -1.819 |
| C2H4S | Thiirane | 5.101 | 6.910 | -1.809 |
| CH3CH2SH | ethanethiol | 5.575 | 7.380 | -1.805 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.707 | 6.499 | -1.793 |
| C5H10O | 3-Pentanone | 8.139 | 9.930 | -1.791 |
| CH3CH2SH | ethanethiol | 5.599 | 7.380 | -1.781 |
| CH2ClCH2OH | 2-Chloroethanol | 5.132 | 6.880 | -1.748 |
| C4H4O | Furan | 5.484 | 7.230 | -1.746 |
| BrCN | Cyanogen bromide | 4.093 | 5.824 | -1.731 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.248 | 7.969 | -1.722 |
| Br2 | Bromine diatomic | 4.722 | 6.431 | -1.709 |
| S | Sulfur atom | 1.192 | 2.900 | -1.708 |
| H2Se | Hydrogen selenide | 3.066 | 4.770 | -1.704 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.018 | 7.700 | -1.681 |
| C4H10O | Methyl propyl ether | 7.187 | 8.860 | -1.673 |
| CH3Br | methyl bromide | 3.968 | 5.610 | -1.642 |
| C2H5Br | Ethyl bromide | 5.651 | 7.280 | -1.629 |
| C3H4N2 | 1H-Imidazole | 5.465 | 7.090 | -1.625 |
| CH2CHCHO | Acrolein | 4.815 | 6.379 | -1.564 |
| CH3CCH | propyne | 4.002 | 5.550 | -1.548 |
| AsH3 | Arsine | 3.932 | 5.468 | -1.536 |
| CF3Br | Bromotrifluoromethane | 4.159 | 5.650 | -1.491 |
| C4H10O | Ethoxy ethane | 7.241 | 8.730 | -1.489 |
| CH2CHCH2CH3 | 1-Butene | 6.348 | 7.830 | -1.482 |
| C4H8O2 | Ethyl acetate | 7.142 | 8.620 | -1.478 |
| H2S | Hydrogen sulfide | 2.193 | 3.631 | -1.438 |
| CF3Cl | Methane, chlorotrifluoro- | 3.212 | 4.650 | -1.438 |
| H2S | Hydrogen sulfide | 2.195 | 3.631 | -1.436 |
| SiH4 | Silane | 3.356 | 4.777 | -1.422 |
| OCS | Carbonyl sulfide | 3.670 | 5.090 | -1.420 |
| CH2CHCHO | Acrolein | 4.964 | 6.379 | -1.415 |
| CH3Cl | Methyl chloride | 3.003 | 4.416 | -1.412 |
| SiH4 | Silane | 3.366 | 4.777 | -1.411 |
| CH3Cl | Methyl chloride | 3.005 | 4.416 | -1.411 |
| HBr | hydrogen bromide | 2.217 | 3.616 | -1.399 |
| CH3CH2CH2CH3 | Butane | 6.627 | 8.020 | -1.393 |
| CH2CO | Ketene | 3.055 | 4.400 | -1.345 |
| C2H2 | Acetylene | 2.189 | 3.487 | -1.298 |
| HCOOC2H5 | Ethyl formate | 5.586 | 6.880 | -1.294 |
| CH3CH2CHO | Propanal | 5.070 | 6.350 | -1.280 |
| CH2CHCH3 | Propene | 4.714 | 5.990 | -1.276 |
| CH3SH | Methanethiol | 3.928 | 5.186 | -1.258 |
| CH3SH | Methanethiol | 3.930 | 5.186 | -1.257 |
| C3H6O3 | 1,3,5-Trioxane | 5.775 | 7.020 | -1.245 |
| HCl | Hydrogen chloride | 1.273 | 2.515 | -1.242 |
| C2H5CN | ethyl cyanide | 5.016 | 6.240 | -1.224 |
| CH3COCH3 | Acetone | 5.051 | 6.270 | -1.219 |
| N2H4 | Hydrazine | 2.242 | 3.460 | -1.218 |
| C2N2 | Cyanogen | 3.817 | 5.015 | -1.197 |
| C3H6 | Cyclopropane | 4.455 | 5.640 | -1.185 |
| C3H7OH | 1-Propanol | 5.489 | 6.670 | -1.181 |
| CH3OCH3 | Dimethyl ether | 3.979 | 5.160 | -1.181 |
| C2H4 | Ethylene | 3.010 | 4.188 | -1.178 |
| CH3CH2OH | Ethanol | 3.944 | 5.112 | -1.169 |
| PH3 | Phosphine | 3.086 | 4.237 | -1.151 |
| PH3 | Phosphine | 3.088 | 4.237 | -1.148 |
| CF3CHF2 | pentafluoroethane | 3.481 | 4.623 | -1.142 |
| O3 | Ozone | 1.945 | 3.079 | -1.134 |
| CH2CCH2 | allene | 4.561 | 5.690 | -1.129 |
| CH3NO2 | Methane, nitro- | 3.691 | 4.800 | -1.108 |
| SO2 | Sulfur dioxide | 2.826 | 3.882 | -1.057 |
| SO3 | Sulfur trioxide | 3.266 | 4.297 | -1.032 |
| C2H4O | Ethylene oxide | 3.407 | 4.431 | -1.024 |
| SF6 | Sulfur Hexafluoride | 3.469 | 4.490 | -1.021 |
| C3F6 | hexafluoropropene | 4.903 | 5.838 | -0.935 |
| HCOOH | Formic acid | 2.390 | 3.319 | -0.929 |
| GeF4 | Germanium tetrafluoride | 3.121 | 4.050 | -0.929 |
| HCOOH | Formic acid | 2.392 | 3.319 | -0.927 |
| NO2 | Nitrogen dioxide | 1.985 | 2.910 | -0.925 |
| NO2 | Nitrogen dioxide | 1.986 | 2.910 | -0.924 |
| B2H6 | Diborane | 4.214 | 5.115 | -0.901 |
| CH3NH2 | methyl amine | 2.853 | 3.754 | -0.901 |
| CH3NH2 | methyl amine | 2.854 | 3.754 | -0.899 |
| B2H6 | Diborane | 4.223 | 5.115 | -0.892 |
| HCOOH | Formic acid | 2.433 | 3.319 | -0.886 |
| C3H8 | Propane | 5.046 | 5.921 | -0.875 |
| C3H8 | Propane | 5.049 | 5.921 | -0.873 |
| N2O | Nitrous oxide | 2.128 | 2.998 | -0.869 |
| N2O | Nitrous oxide | 2.129 | 2.998 | -0.868 |
| NF3 | Nitrogen trifluoride | 1.946 | 2.810 | -0.864 |
| NH3 | Ammonia | 1.241 | 2.103 | -0.862 |
| NH3 | Ammonia | 1.243 | 2.103 | -0.860 |
| CH3OH | Methyl alcohol | 2.350 | 3.210 | -0.860 |
| CH3OH | Methyl alcohol | 2.353 | 3.210 | -0.857 |
| CH3CN | Acetonitrile | 3.424 | 4.280 | -0.856 |
| HCN | Hydrogen cyanide | 1.758 | 2.593 | -0.835 |
| HCN | Hydrogen cyanide | 1.759 | 2.593 | -0.835 |
| CHF3 | Methane, trifluoro- | 1.970 | 2.801 | -0.831 |
| H2CO | Formaldehyde | 1.960 | 2.770 | -0.810 |
| CH2F2 | Methane, difluoro- | 1.957 | 2.761 | -0.804 |
| C2H6 | Ethane | 3.474 | 4.226 | -0.752 |
| C2H6 | Ethane | 3.479 | 4.226 | -0.747 |
| CH3CHO | Acetaldehyde | 3.543 | 4.278 | -0.735 |
| H2O | Water | 0.767 | 1.501 | -0.734 |
| PF5 | Phosphorus pentafluoride | 2.915 | 3.650 | -0.734 |
| CO2 | Carbon dioxide | 1.841 | 2.507 | -0.666 |
| CH3F | Methyl fluoride | 1.934 | 2.540 | -0.606 |
| GeH4 | Germane | 4.165 | 4.770 | -0.605 |
| CH3F | Methyl fluoride | 1.936 | 2.540 | -0.604 |
| GeH4 | Germane | 4.167 | 4.770 | -0.603 |
| NO | Nitric oxide | 1.131 | 1.698 | -0.568 |
| CH4 | Methane | 1.891 | 2.448 | -0.557 |
| CH4 | Methane | 1.894 | 2.448 | -0.554 |
| CO | Carbon monoxide | 1.420 | 1.953 | -0.533 |
| O2 | Oxygen diatomic | 1.037 | 1.562 | -0.525 |
| N2 | Nitrogen diatomic | 1.274 | 1.710 | -0.436 |
| N2 | Nitrogen diatomic | 1.275 | 1.710 | -0.435 |
| F2 | Fluorine diatomic | 0.777 | 1.160 | -0.384 |
| HF | Hydrogen fluoride | 0.418 | 0.800 | -0.382 |
| H2+ | Hydrogen cation | 0.305 | 0.469 | -0.165 |
| N2 | Nitrogen diatomic | 1.938 | 1.710 | 0.228 |
| CaO | Calcium monoxide | 13.347 | 2.841 | 10.507 |
| K | Potassium atom | 54.016 | 43.400 | 10.616 |