|
III.G.11. |
Comparison of polarizabilities for wB97X-D/3-21G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.411 | ||
| SiH3Cl | chlorosilane | 4.263 | 9.113 | -4.850 |
| ClF3 | Chlorine trifluoride | 2.801 | 7.483 | -4.682 |
| ClF3 | Chlorine trifluoride | 3.284 | 7.483 | -4.200 |
| C10H8 | naphthalene | 13.277 | 17.400 | -4.123 |
| CH2Br2 | dibromomethane | 4.657 | 8.680 | -4.024 |
| C9H20 | Nonane | 13.664 | 17.370 | -3.706 |
| BCl3 | Borane, trichloro- | 5.187 | 8.700 | -3.513 |
| C6H5CHO | benzaldehyde | 9.302 | 12.800 | -3.499 |
| Xe | Xenon atom | 0.514 | 4.005 | -3.491 |
| CCl4 | Carbon tetrachloride | 6.756 | 10.002 | -3.247 |
| Br2 | Bromine diatomic | 3.222 | 6.431 | -3.209 |
| AsCl3 | Arsenous trichloride | 8.276 | 11.370 | -3.094 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.339 | 8.401 | -3.062 |
| CS2 | Carbon disulfide | 5.698 | 8.749 | -3.051 |
| CHCl3 | Chloroform | 5.272 | 8.129 | -2.858 |
| BrCN | Cyanogen bromide | 2.980 | 5.824 | -2.844 |
| CH2Cl2 | Methylene chloride | 3.896 | 6.659 | -2.763 |
| CF3Br | Bromotrifluoromethane | 2.964 | 5.650 | -2.686 |
| C2H5Br | Ethyl bromide | 4.599 | 7.280 | -2.682 |
| C6H6 | Benzene | 7.336 | 9.959 | -2.624 |
| CH3Br | methyl bromide | 2.987 | 5.610 | -2.623 |
| C4H5N | Pyrrole | 5.382 | 7.940 | -2.558 |
| C5H10O | 3-Pentanone | 7.433 | 9.930 | -2.497 |
| HBr | hydrogen bromide | 1.166 | 3.616 | -2.450 |
| H2Se | Hydrogen selenide | 2.355 | 4.770 | -2.415 |
| N2O4 | Dinitrogen tetroxide | 4.102 | 6.495 | -2.393 |
| CF2Cl2 | difluorodichloromethane | 4.026 | 6.370 | -2.344 |
| C4H4O | Furan | 4.886 | 7.230 | -2.344 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.197 | 6.499 | -2.302 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.215 | 6.499 | -2.284 |
| CH3SCH3 | Dimethyl sulfide | 5.291 | 7.550 | -2.259 |
| C3H4N2 | 1H-Imidazole | 4.831 | 7.090 | -2.258 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.459 | 7.700 | -2.241 |
| CH2ClCH2OH | 2-Chloroethanol | 4.657 | 6.880 | -2.223 |
| CH3CH2SH | ethanethiol | 5.177 | 7.380 | -2.203 |
| C4H10O | Methyl propyl ether | 6.664 | 8.860 | -2.196 |
| CH3CH2SH | ethanethiol | 5.190 | 7.380 | -2.189 |
| Si2H6 | disilane | 7.252 | 9.410 | -2.158 |
| C2H4S | Thiirane | 4.795 | 6.910 | -2.114 |
| CH2CHCHO | Acrolein | 4.285 | 6.379 | -2.095 |
| P | Phosphorus atom | 1.559 | 3.630 | -2.071 |
| S | Sulfur atom | 0.829 | 2.900 | -2.071 |
| C4H8O2 | Ethyl acetate | 6.555 | 8.620 | -2.065 |
| CH2CHCH2CH3 | 1-Butene | 5.819 | 7.830 | -2.011 |
| CF3Cl | Methane, chlorotrifluoro- | 2.644 | 4.650 | -2.006 |
| C4H10O | Ethoxy ethane | 6.730 | 8.730 | -2.000 |
| AsH3 | Arsine | 3.493 | 5.468 | -1.975 |
| CH3CCH | propyne | 3.575 | 5.550 | -1.975 |
| CH2CHCHO | Acrolein | 4.430 | 6.379 | -1.949 |
| OCS | Carbonyl sulfide | 3.185 | 5.090 | -1.906 |
| CH3CH2CH2CH3 | Butane | 6.123 | 8.020 | -1.897 |
| C2H6O2S | Dimethyl sulfone | 6.527 | 8.401 | -1.873 |
| CF3CHF2 | pentafluoroethane | 2.785 | 4.623 | -1.838 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.146 | 7.969 | -1.823 |
| GeF4 | Germanium tetrafluoride | 2.238 | 4.050 | -1.812 |
| HCOOC2H5 | Ethyl formate | 5.073 | 6.880 | -1.807 |
| C3F6 | hexafluoropropene | 4.038 | 5.838 | -1.800 |
| CH3CH2CHO | Propanal | 4.577 | 6.350 | -1.773 |
| C3H6O3 | 1,3,5-Trioxane | 5.250 | 7.020 | -1.769 |
| CH2CO | Ketene | 2.664 | 4.400 | -1.736 |
| CH3Cl | Methyl chloride | 2.683 | 4.416 | -1.733 |
| CH3Cl | Methyl chloride | 2.683 | 4.416 | -1.733 |
| C2N2 | Cyanogen | 3.307 | 5.015 | -1.708 |
| H2S | Hydrogen sulfide | 1.928 | 3.631 | -1.703 |
| C2H5CN | ethyl cyanide | 4.537 | 6.240 | -1.703 |
| H2S | Hydrogen sulfide | 1.931 | 3.631 | -1.700 |
| CH2CHCH3 | Propene | 4.296 | 5.990 | -1.694 |
| CH3COCH3 | Acetone | 4.583 | 6.270 | -1.687 |
| N2H4 | Hydrazine | 1.828 | 3.460 | -1.632 |
| C3H7OH | 1-Propanol | 5.045 | 6.670 | -1.625 |
| C2H2 | Acetylene | 1.869 | 3.487 | -1.617 |
| HCl | Hydrogen chloride | 0.934 | 2.515 | -1.581 |
| CH2CCH2 | allene | 4.130 | 5.690 | -1.560 |
| CH3SH | Methanethiol | 3.628 | 5.186 | -1.558 |
| CH3SH | Methanethiol | 3.637 | 5.186 | -1.549 |
| C3H6 | Cyclopropane | 4.095 | 5.640 | -1.545 |
| CH3NO2 | Methane, nitro- | 3.264 | 4.800 | -1.536 |
| CH3OCH3 | Dimethyl ether | 3.642 | 5.160 | -1.518 |
| SiH4 | Silane | 3.272 | 4.777 | -1.505 |
| CH3CH2OH | Ethanol | 3.608 | 5.112 | -1.504 |
| SiH4 | Silane | 3.280 | 4.777 | -1.498 |
| C2H4 | Ethylene | 2.701 | 4.188 | -1.486 |
| O3 | Ozone | 1.644 | 3.079 | -1.435 |
| NO2 | Nitrogen dioxide | 1.607 | 2.910 | -1.303 |
| NO2 | Nitrogen dioxide | 1.609 | 2.910 | -1.302 |
| C2H4O | Ethylene oxide | 3.130 | 4.431 | -1.301 |
| HCOOH | Formic acid | 2.024 | 3.319 | -1.295 |
| HCOOH | Formic acid | 2.025 | 3.319 | -1.295 |
| SF6 | Sulfur Hexafluoride | 3.199 | 4.490 | -1.291 |
| CHF3 | Methane, trifluoro- | 1.512 | 2.801 | -1.289 |
| C3H8 | Propane | 4.650 | 5.921 | -1.271 |
| C3H8 | Propane | 4.656 | 5.921 | -1.265 |
| GeH4 | Germane | 3.505 | 4.770 | -1.265 |
| GeH4 | Germane | 3.509 | 4.770 | -1.261 |
| N2O | Nitrous oxide | 1.741 | 2.998 | -1.257 |
| SO2 | Sulfur dioxide | 2.626 | 3.882 | -1.257 |
| N2O | Nitrous oxide | 1.743 | 2.998 | -1.255 |
| PH3 | Phosphine | 2.985 | 4.237 | -1.252 |
| HCOOH | Formic acid | 2.071 | 3.319 | -1.249 |
| PH3 | Phosphine | 2.989 | 4.237 | -1.247 |
| CH3NH2 | methyl amine | 2.509 | 3.754 | -1.245 |
| CH3NH2 | methyl amine | 2.510 | 3.754 | -1.244 |
| CH3CN | Acetonitrile | 3.046 | 4.280 | -1.234 |
| PF5 | Phosphorus pentafluoride | 2.420 | 3.650 | -1.230 |
| NH3 | Ammonia | 0.909 | 2.103 | -1.194 |
| NH3 | Ammonia | 0.910 | 2.103 | -1.193 |
| NF3 | Nitrogen trifluoride | 1.647 | 2.810 | -1.163 |
| CH2F2 | Methane, difluoro- | 1.608 | 2.761 | -1.153 |
| NaLi | lithium sodium | 38.897 | 39.999 | -1.102 |
| CH3OH | Methyl alcohol | 2.108 | 3.210 | -1.101 |
| CH3CHO | Acetaldehyde | 3.177 | 4.278 | -1.101 |
| CH3OH | Methyl alcohol | 2.110 | 3.210 | -1.100 |
| HCN | Hydrogen cyanide | 1.504 | 2.593 | -1.090 |
| HCN | Hydrogen cyanide | 1.506 | 2.593 | -1.088 |
| H2CO | Formaldehyde | 1.688 | 2.770 | -1.082 |
| B2H6 | Diborane | 4.044 | 5.115 | -1.071 |
| B2H6 | Diborane | 4.053 | 5.115 | -1.062 |
| As4 | Arsenic tetramer | 16.242 | 17.293 | -1.051 |
| C2H6 | Ethane | 3.194 | 4.226 | -1.032 |
| C2H6 | Ethane | 3.196 | 4.226 | -1.031 |
| CO2 | Carbon dioxide | 1.518 | 2.507 | -0.990 |
| N2 | Nitrogen diatomic | 0.734 | 1.710 | -0.976 |
| H2O | Water | 0.586 | 1.501 | -0.915 |
| SO3 | Sulfur trioxide | 3.413 | 4.297 | -0.884 |
| CH3F | Methyl fluoride | 1.683 | 2.540 | -0.857 |
| CH3F | Methyl fluoride | 1.684 | 2.540 | -0.856 |
| NO | Nitric oxide | 0.875 | 1.698 | -0.823 |
| O2 | Oxygen diatomic | 0.789 | 1.562 | -0.773 |
| CH4 | Methane | 1.713 | 2.448 | -0.735 |
| CH4 | Methane | 1.714 | 2.448 | -0.734 |
| CO | Carbon monoxide | 1.241 | 1.953 | -0.713 |
| N2 | Nitrogen diatomic | 1.019 | 1.710 | -0.691 |
| N2 | Nitrogen diatomic | 1.021 | 1.710 | -0.689 |
| F2 | Fluorine diatomic | 0.486 | 1.160 | -0.675 |
| HF | Hydrogen fluoride | 0.244 | 0.800 | -0.556 |
| CaO | Calcium monoxide | 17.370 | 2.841 | 14.529 |
| K | Potassium atom | 69.637 | 43.400 | 26.237 |