|
III.G.11. |
Comparison of polarizabilities for wB97X-D/6-31G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.865 | ||
| NaLi | lithium sodium | 34.757 | 39.999 | -5.243 |
| SiH3Cl | chlorosilane | 4.443 | 9.113 | -4.670 |
| ClF3 | Chlorine trifluoride | 3.287 | 7.483 | -4.197 |
| CH2Br2 | dibromomethane | 4.850 | 8.680 | -3.830 |
| ClF3 | Chlorine trifluoride | 3.761 | 7.483 | -3.722 |
| C10H8 | naphthalene | 14.075 | 17.400 | -3.325 |
| BCl3 | Borane, trichloro- | 5.478 | 8.700 | -3.222 |
| C9H20 | Nonane | 14.324 | 17.370 | -3.046 |
| Br2 | Bromine diatomic | 3.397 | 6.431 | -3.034 |
| CCl4 | Carbon tetrachloride | 6.982 | 10.002 | -3.021 |
| AsCl3 | Arsenous trichloride | 8.462 | 11.370 | -2.908 |
| C6H5CHO | benzaldehyde | 10.023 | 12.800 | -2.777 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.660 | 8.401 | -2.740 |
| CS2 | Carbon disulfide | 6.037 | 8.749 | -2.712 |
| CHCl3 | Chloroform | 5.457 | 8.129 | -2.673 |
| CH2Cl2 | Methylene chloride | 4.039 | 6.659 | -2.620 |
| BrCN | Cyanogen bromide | 3.276 | 5.824 | -2.548 |
| CH3Br | methyl bromide | 3.143 | 5.610 | -2.467 |
| C2H5Br | Ethyl bromide | 4.858 | 7.280 | -2.423 |
| HBr | hydrogen bromide | 1.218 | 3.616 | -2.398 |
| CF3Br | Bromotrifluoromethane | 3.264 | 5.650 | -2.386 |
| H2Se | Hydrogen selenide | 2.418 | 4.770 | -2.353 |
| CF2Cl2 | difluorodichloromethane | 4.228 | 6.370 | -2.142 |
| C6H6 | Benzene | 7.826 | 9.959 | -2.133 |
| C4H5N | Pyrrole | 5.812 | 7.940 | -2.128 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.405 | 6.499 | -2.094 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.416 | 6.499 | -2.083 |
| Si2H6 | disilane | 7.370 | 9.410 | -2.040 |
| C5H10O | 3-Pentanone | 7.896 | 9.930 | -2.034 |
| CH2ClCH2OH | 2-Chloroethanol | 4.873 | 6.880 | -2.007 |
| CH3SCH3 | Dimethyl sulfide | 5.562 | 7.550 | -1.988 |
| S | Sulfur atom | 0.919 | 2.900 | -1.981 |
| P | Phosphorus atom | 1.673 | 3.630 | -1.957 |
| C4H4O | Furan | 5.275 | 7.230 | -1.955 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.764 | 7.700 | -1.936 |
| CH3CH2SH | ethanethiol | 5.490 | 7.380 | -1.890 |
| CH3CH2SH | ethanethiol | 5.491 | 7.380 | -1.889 |
| C2H4S | Thiirane | 5.053 | 6.910 | -1.857 |
| C4H10O | Methyl propyl ether | 7.008 | 8.860 | -1.852 |
| AsH3 | Arsine | 3.635 | 5.468 | -1.833 |
| C3H4N2 | 1H-Imidazole | 5.267 | 7.090 | -1.823 |
| N2O4 | Dinitrogen tetroxide | 4.732 | 6.495 | -1.763 |
| CF3Cl | Methane, chlorotrifluoro- | 2.900 | 4.650 | -1.750 |
| CH3CCH | propyne | 3.820 | 5.550 | -1.730 |
| CH2CHCHO | Acrolein | 4.660 | 6.379 | -1.719 |
| C4H10O | Ethoxy ethane | 7.062 | 8.730 | -1.667 |
| CH2CHCH2CH3 | 1-Butene | 6.165 | 7.830 | -1.665 |
| C4H8O2 | Ethyl acetate | 6.968 | 8.620 | -1.652 |
| CH3Cl | Methyl chloride | 2.793 | 4.416 | -1.623 |
| CH3Cl | Methyl chloride | 2.793 | 4.416 | -1.623 |
| CH3CH2CH2CH3 | Butane | 6.450 | 8.020 | -1.569 |
| OCS | Carbonyl sulfide | 3.535 | 5.090 | -1.556 |
| H2S | Hydrogen sulfide | 2.078 | 3.631 | -1.553 |
| H2S | Hydrogen sulfide | 2.080 | 3.631 | -1.551 |
| CH2CHCHO | Acrolein | 4.833 | 6.379 | -1.546 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.428 | 7.969 | -1.542 |
| N2H4 | Hydrazine | 1.931 | 3.460 | -1.529 |
| HCl | Hydrogen chloride | 1.009 | 2.515 | -1.506 |
| CF3CHF2 | pentafluoroethane | 3.148 | 4.623 | -1.475 |
| CH3CH2CHO | Propanal | 4.899 | 6.350 | -1.450 |
| CH2CO | Ketene | 2.959 | 4.400 | -1.440 |
| HCOOC2H5 | Ethyl formate | 5.441 | 6.880 | -1.440 |
| C2H2 | Acetylene | 2.054 | 3.487 | -1.433 |
| CH2CHCH3 | Propene | 4.563 | 5.990 | -1.427 |
| C3H6O3 | 1,3,5-Trioxane | 5.615 | 7.020 | -1.404 |
| SiH4 | Silane | 3.379 | 4.777 | -1.398 |
| SiH4 | Silane | 3.393 | 4.777 | -1.384 |
| CH3COCH3 | Acetone | 4.899 | 6.270 | -1.371 |
| C2H5CN | ethyl cyanide | 4.873 | 6.240 | -1.367 |
| C3H7OH | 1-Propanol | 5.309 | 6.670 | -1.361 |
| CH3SH | Methanethiol | 3.842 | 5.186 | -1.345 |
| GeF4 | Germanium tetrafluoride | 2.706 | 4.050 | -1.344 |
| CH3SH | Methanethiol | 3.848 | 5.186 | -1.338 |
| C2H6O2S | Dimethyl sulfone | 7.081 | 8.401 | -1.320 |
| CH3CH2OH | Ethanol | 3.796 | 5.112 | -1.316 |
| CH3OCH3 | Dimethyl ether | 3.845 | 5.160 | -1.315 |
| C3H6 | Cyclopropane | 4.333 | 5.640 | -1.307 |
| C2N2 | Cyanogen | 3.720 | 5.015 | -1.295 |
| C2H4 | Ethylene | 2.895 | 4.188 | -1.293 |
| CH2CCH2 | allene | 4.417 | 5.690 | -1.273 |
| C3F6 | hexafluoropropene | 4.570 | 5.838 | -1.269 |
| O3 | Ozone | 1.846 | 3.079 | -1.233 |
| CH3NO2 | Methane, nitro- | 3.571 | 4.800 | -1.229 |
| As4 | Arsenic tetramer | 16.109 | 17.293 | -1.184 |
| PH3 | Phosphine | 3.085 | 4.237 | -1.151 |
| NH3 | Ammonia | 0.952 | 2.103 | -1.151 |
| PH3 | Phosphine | 3.087 | 4.237 | -1.150 |
| NH3 | Ammonia | 0.954 | 2.103 | -1.149 |
| GeH4 | Germane | 3.648 | 4.770 | -1.122 |
| GeH4 | Germane | 3.651 | 4.770 | -1.119 |
| CH3NH2 | methyl amine | 2.643 | 3.754 | -1.110 |
| CH3NH2 | methyl amine | 2.644 | 3.754 | -1.109 |
| C2H4O | Ethylene oxide | 3.333 | 4.431 | -1.098 |
| CHF3 | Methane, trifluoro- | 1.731 | 2.801 | -1.069 |
| HCOOH | Formic acid | 2.277 | 3.319 | -1.042 |
| HCOOH | Formic acid | 2.277 | 3.319 | -1.042 |
| NO2 | Nitrogen dioxide | 1.884 | 2.910 | -1.026 |
| NO2 | Nitrogen dioxide | 1.885 | 2.910 | -1.025 |
| CH2F2 | Methane, difluoro- | 1.744 | 2.761 | -1.017 |
| C3H8 | Propane | 4.905 | 5.921 | -1.017 |
| C3H8 | Propane | 4.906 | 5.921 | -1.016 |
| HCOOH | Formic acid | 2.330 | 3.319 | -0.990 |
| CH3OH | Methyl alcohol | 2.222 | 3.210 | -0.988 |
| CH3OH | Methyl alcohol | 2.224 | 3.210 | -0.985 |
| CH3CN | Acetonitrile | 3.311 | 4.280 | -0.968 |
| NF3 | Nitrogen trifluoride | 1.853 | 2.810 | -0.956 |
| B2H6 | Diborane | 4.165 | 5.115 | -0.951 |
| N2O | Nitrous oxide | 2.056 | 2.998 | -0.942 |
| N2O | Nitrous oxide | 2.057 | 2.998 | -0.941 |
| B2H6 | Diborane | 4.178 | 5.115 | -0.938 |
| H2CO | Formaldehyde | 1.845 | 2.770 | -0.924 |
| HCN | Hydrogen cyanide | 1.687 | 2.593 | -0.907 |
| HCN | Hydrogen cyanide | 1.687 | 2.593 | -0.906 |
| H2O | Water | 0.638 | 1.501 | -0.863 |
| C2H6 | Ethane | 3.364 | 4.226 | -0.862 |
| CH3CHO | Acetaldehyde | 3.416 | 4.278 | -0.862 |
| C2H6 | Ethane | 3.368 | 4.226 | -0.858 |
| SO2 | Sulfur dioxide | 3.081 | 3.882 | -0.801 |
| CH3F | Methyl fluoride | 1.773 | 2.540 | -0.767 |
| CH3F | Methyl fluoride | 1.773 | 2.540 | -0.767 |
| CO2 | Carbon dioxide | 1.780 | 2.507 | -0.727 |
| NO | Nitric oxide | 1.042 | 1.698 | -0.656 |
| O2 | Oxygen diatomic | 0.921 | 1.562 | -0.640 |
| CH4 | Methane | 1.809 | 2.448 | -0.639 |
| CH4 | Methane | 1.810 | 2.448 | -0.638 |
| CO | Carbon monoxide | 1.383 | 1.953 | -0.570 |
| F2 | Fluorine diatomic | 0.598 | 1.160 | -0.563 |
| HF | Hydrogen fluoride | 0.277 | 0.800 | -0.523 |
| PF5 | Phosphorus pentafluoride | 3.134 | 3.650 | -0.516 |
| N2 | Nitrogen diatomic | 1.209 | 1.710 | -0.501 |
| N2 | Nitrogen diatomic | 1.209 | 1.710 | -0.501 |
| N2 | Nitrogen diatomic | 1.304 | 1.710 | -0.406 |
| SF6 | Sulfur Hexafluoride | 4.247 | 4.490 | -0.243 |
| SO3 | Sulfur trioxide | 4.101 | 4.297 | -0.197 |
| CaO | Calcium monoxide | 15.994 | 2.841 | 13.153 |
| K | Potassium atom | 59.571 | 43.400 | 16.171 |