|
III.G.11. |
Comparison of polarizabilities for PBEPBEultrafine/cc-pVDZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.727 | ||
| NaLi | lithium sodium | 33.031 | 39.999 | -6.968 |
| C60 | Buckminsterfullerene | 74.312 | 79.000 | -4.688 |
| ClF3 | Chlorine trifluoride | 3.067 | 7.483 | -4.417 |
| ClF3 | Chlorine trifluoride | 3.483 | 7.483 | -4.000 |
| SiH3Cl | chlorosilane | 5.191 | 9.113 | -3.923 |
| PBr3 | Phosphorus tribromide | 10.989 | 14.380 | -3.391 |
| CSe2 | Carbon diselenide | 7.989 | 11.269 | -3.280 |
| CS2 | Carbon disulfide | 6.029 | 8.749 | -2.719 |
| AsCl3 | Arsenous trichloride | 8.659 | 11.370 | -2.711 |
| CH2Br2 | dibromomethane | 6.107 | 8.680 | -2.573 |
| BCl3 | Borane, trichloro- | 6.158 | 8.700 | -2.542 |
| Cl2CS | Thiophosgene | 7.086 | 9.573 | -2.487 |
| BBr3 | Boron tribromide | 8.868 | 11.351 | -2.483 |
| CCl4 | Carbon tetrachloride | 7.653 | 10.002 | -2.349 |
| As4 | Arsenic tetramer | 14.991 | 17.293 | -2.303 |
| Br2 | Bromine diatomic | 4.176 | 6.431 | -2.255 |
| CH2Cl2 | Methylene chloride | 4.503 | 6.659 | -2.156 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.729 | 8.881 | -2.152 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.756 | 17.886 | -2.130 |
| HCCCl | Chloroacetylene | 3.984 | 6.070 | -2.086 |
| CHCl3 | Chloroform | 6.049 | 8.129 | -2.080 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.340 | 8.401 | -2.060 |
| Cl2 | Chlorine diatomic | 2.659 | 4.610 | -1.951 |
| H2Se | Hydrogen selenide | 2.947 | 4.770 | -1.823 |
| BrCN | Cyanogen bromide | 4.003 | 5.824 | -1.821 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.214 | 8.000 | -1.787 |
| CH3Br | methyl bromide | 3.825 | 5.610 | -1.785 |
| CF2Cl2 | difluorodichloromethane | 4.627 | 6.370 | -1.743 |
| P | Phosphorus atom | 1.896 | 3.630 | -1.734 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.921 | 15.610 | -1.688 |
| N2O4 | Dinitrogen tetroxide | 4.814 | 6.495 | -1.681 |
| HBr | hydrogen bromide | 1.941 | 3.616 | -1.675 |
| CF3Br | Bromotrifluoromethane | 3.990 | 5.650 | -1.661 |
| C2H4S | Thiirane | 5.261 | 6.910 | -1.649 |
| BeH2 | beryllium dihydride | 2.715 | 4.340 | -1.626 |
| N2 | Nitrogen diatomic | 0.103 | 1.710 | -1.607 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.938 | 6.499 | -1.561 |
| CH3SCH3 | Dimethyl sulfide | 6.004 | 7.550 | -1.546 |
| C2H5Br | Ethyl bromide | 5.761 | 7.280 | -1.519 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.987 | 6.499 | -1.513 |
| OCS | Carbonyl sulfide | 3.593 | 5.090 | -1.497 |
| C6H5CHO | benzaldehyde | 11.327 | 12.800 | -1.473 |
| C10H8 | naphthalene | 15.935 | 17.400 | -1.465 |
| CH3CH2SH | ethanethiol | 5.925 | 7.380 | -1.455 |
| CF3Cl | Methane, chlorotrifluoro- | 3.216 | 4.650 | -1.434 |
| CH2ClCH2OH | 2-Chloroethanol | 5.478 | 6.880 | -1.402 |
| CH3CH2SH | ethanethiol | 5.994 | 7.380 | -1.386 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.344 | 13.729 | -1.385 |
| H2S | Hydrogen sulfide | 2.270 | 3.631 | -1.361 |
| H2S | Hydrogen sulfide | 2.270 | 3.631 | -1.360 |
| C4H5N | Pyrrole | 6.618 | 7.940 | -1.322 |
| CH3Cl | Methyl chloride | 3.118 | 4.416 | -1.298 |
| CH3Cl | Methyl chloride | 3.118 | 4.416 | -1.298 |
| O3 | Ozone | 1.791 | 3.079 | -1.289 |
| C2H6O2S | Dimethyl sulfone | 7.117 | 8.401 | -1.283 |
| AsH3 | Arsine | 4.205 | 5.468 | -1.263 |
| C4H4O | Furan | 5.970 | 7.230 | -1.259 |
| CH3CH2CH2CN | Butanenitrile | 7.188 | 8.400 | -1.212 |
| HCl | Hydrogen chloride | 1.307 | 2.515 | -1.208 |
| HCl | Hydrogen chloride | 1.307 | 2.515 | -1.208 |
| C6H15N | triethylamine | 12.192 | 13.380 | -1.188 |
| CHCCH2CH3 | 1-Butyne | 6.243 | 7.410 | -1.167 |
| CH2CO | Ketene | 3.242 | 4.400 | -1.157 |
| C6H6 | Benzene | 8.816 | 9.959 | -1.144 |
| C3H4N2 | 1H-Imidazole | 5.956 | 7.090 | -1.134 |
| C9H20 | Nonane | 16.242 | 17.370 | -1.128 |
| CH3CCH | propyne | 4.426 | 5.550 | -1.124 |
| CH2CHCHO | Acrolein | 5.274 | 6.379 | -1.106 |
| CH3SH | Methanethiol | 4.101 | 5.186 | -1.086 |
| CH3SH | Methanethiol | 4.101 | 5.186 | -1.086 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.618 | 7.700 | -1.082 |
| SeF6 | Selenium hexafluoride | 4.246 | 5.320 | -1.074 |
| SO2 | Sulfur dioxide | 2.820 | 3.882 | -1.063 |
| SO2 | Sulfur dioxide | 2.820 | 3.882 | -1.063 |
| C6H12 | hex-1-ene | 10.588 | 11.650 | -1.062 |
| C2H2 | Acetylene | 2.430 | 3.487 | -1.057 |
| C2H2 | Acetylene | 2.430 | 3.487 | -1.057 |
| CF3CHF2 | pentafluoroethane | 3.568 | 4.623 | -1.056 |
| CH3CH2COOH | Propanoic Acid | 5.930 | 6.960 | -1.030 |
| C10H22 | Decane | 18.070 | 19.100 | -1.030 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.940 | 7.969 | -1.029 |
| NO2 | Nitrogen dioxide | 1.883 | 2.910 | -1.027 |
| NO2 | Nitrogen dioxide | 1.883 | 2.910 | -1.027 |
| N2H4 | Hydrazine | 2.439 | 3.460 | -1.022 |
| C5H8O | Cyclopentanone | 8.228 | 9.250 | -1.021 |
| C5H10O | 3-Pentanone | 8.912 | 9.930 | -1.018 |
| C2N2 | Cyanogen | 4.020 | 5.015 | -0.995 |
| CH2CHCHO | Acrolein | 5.402 | 6.379 | -0.977 |
| CH3NO2 | Methane, nitro- | 3.839 | 4.800 | -0.960 |
| C4H10O | Methyl propyl ether | 7.922 | 8.860 | -0.938 |
| SF6 | Sulfur Hexafluoride | 3.557 | 4.490 | -0.933 |
| C2H4 | Ethylene | 3.259 | 4.188 | -0.929 |
| C2H4 | Ethylene | 3.259 | 4.188 | -0.929 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.133 | 8.049 | -0.917 |
| N2O | Nitrous oxide | 2.083 | 2.998 | -0.914 |
| N2O | Nitrous oxide | 2.083 | 2.998 | -0.914 |
| NF3 | Nitrogen trifluoride | 1.901 | 2.810 | -0.909 |
| SO3 | Sulfur trioxide | 3.409 | 4.297 | -0.888 |
| F2SO | Thionyl Fluoride | 3.039 | 3.927 | -0.888 |
| CH2CHCH2CH3 | 1-Butene | 6.963 | 7.830 | -0.867 |
| C4H2 | Diacetylene | 5.949 | 6.811 | -0.861 |
| C3H6 | Cyclopropane | 4.781 | 5.640 | -0.859 |
| C3H6 | Cyclopropane | 4.781 | 5.640 | -0.859 |
| C2H5CN | ethyl cyanide | 5.393 | 6.240 | -0.847 |
| CHONH2 | formamide | 3.233 | 4.080 | -0.846 |
| CHONH2 | formamide | 3.234 | 4.080 | -0.846 |
| CH2CHCH3 | Propene | 5.148 | 5.990 | -0.842 |
| CH2CHCH3 | Propene | 5.148 | 5.990 | -0.842 |
| CH3CH2CHO | Propanal | 5.526 | 6.350 | -0.824 |
| CHF3 | Methane, trifluoro- | 1.986 | 2.801 | -0.814 |
| CH3CH2OH | Ethanol | 4.300 | 5.112 | -0.812 |
| C2H4O | Ethylene oxide | 3.630 | 4.431 | -0.800 |
| HCOOC2H5 | Ethyl formate | 6.083 | 6.880 | -0.797 |
| C3H7OC3H7 | di-n-propyl ether | 11.423 | 12.219 | -0.796 |
| C4H10O | 1-Butanol | 7.776 | 8.570 | -0.794 |
| CH3OCH3 | Dimethyl ether | 4.368 | 5.160 | -0.792 |
| C4H8O2 | Ethyl acetate | 7.833 | 8.620 | -0.787 |
| CH3CH2CH2CH3 | Butane | 7.251 | 8.020 | -0.769 |
| C3F6 | hexafluoropropene | 5.079 | 5.838 | -0.759 |
| CH2F2 | Methane, difluoro- | 2.002 | 2.761 | -0.758 |
| CH2CCH2 | allene | 4.937 | 5.690 | -0.753 |
| CH3COCH3 | Acetone | 5.527 | 6.270 | -0.742 |
| Si2H6 | disilane | 8.668 | 9.410 | -0.742 |
| GeF4 | Germanium tetrafluoride | 3.311 | 4.050 | -0.739 |
| HCOOH | Formic acid | 2.584 | 3.319 | -0.736 |
| HCOOH | Formic acid | 2.584 | 3.319 | -0.736 |
| C4H10O | Ethoxy ethane | 7.999 | 8.730 | -0.731 |
| NH3 | Ammonia | 1.378 | 2.103 | -0.725 |
| NH3 | Ammonia | 1.378 | 2.103 | -0.725 |
| HCN | Hydrogen cyanide | 1.875 | 2.593 | -0.718 |
| HCN | Hydrogen cyanide | 1.876 | 2.593 | -0.718 |
| C3H6O3 | 1,3,5-Trioxane | 6.309 | 7.020 | -0.711 |
| PH3 | Phosphine | 3.552 | 4.237 | -0.685 |
| PH3 | Phosphine | 3.552 | 4.237 | -0.685 |
| HCOOH | Formic acid | 2.635 | 3.319 | -0.684 |
| H2CO | Formaldehyde | 2.086 | 2.770 | -0.683 |
| H2CO | Formaldehyde | 2.086 | 2.770 | -0.683 |
| CH3OH | Methyl alcohol | 2.531 | 3.210 | -0.679 |
| CH3OH | Methyl alcohol | 2.531 | 3.210 | -0.679 |
| H2O | Water | 0.827 | 1.501 | -0.674 |
| H2O | Water | 0.827 | 1.501 | -0.674 |
| C3H7OH | 1-Propanol | 6.007 | 6.670 | -0.663 |
| CH3NH2 | methyl amine | 3.098 | 3.754 | -0.656 |
| CH3NH2 | methyl amine | 3.098 | 3.754 | -0.656 |
| O2 | Oxygen diatomic | 0.916 | 1.562 | -0.646 |
| O2 | Oxygen diatomic | 0.916 | 1.562 | -0.646 |
| CO2 | Carbon dioxide | 1.870 | 2.507 | -0.637 |
| CO2 | Carbon dioxide | 1.870 | 2.507 | -0.637 |
| NO | Nitric oxide | 1.067 | 1.698 | -0.632 |
| NO | Nitric oxide | 1.067 | 1.698 | -0.632 |
| CH3CN | Acetonitrile | 3.658 | 4.280 | -0.621 |
| SiH4 | Silane | 4.158 | 4.777 | -0.619 |
| SiH4 | Silane | 4.158 | 4.777 | -0.619 |
| BF3 | Borane, trifluoro- | 1.807 | 2.420 | -0.613 |
| PF5 | Phosphorus pentafluoride | 3.092 | 3.650 | -0.558 |
| C2H6 | Ethane | 3.676 | 4.226 | -0.550 |
| F2 | Fluorine diatomic | 0.615 | 1.160 | -0.546 |
| CH3F | Methyl fluoride | 2.015 | 2.540 | -0.524 |
| CH3F | Methyl fluoride | 2.015 | 2.540 | -0.524 |
| CO | Carbon monoxide | 1.466 | 1.953 | -0.487 |
| C2H6 | Ethane | 3.749 | 4.226 | -0.477 |
| C2H6 | Ethane | 3.749 | 4.226 | -0.477 |
| C2H6 | Ethane | 3.749 | 4.226 | -0.477 |
| N2 | Nitrogen diatomic | 1.239 | 1.710 | -0.471 |
| N2 | Nitrogen diatomic | 1.239 | 1.710 | -0.471 |
| N2 | Nitrogen diatomic | 1.239 | 1.710 | -0.471 |
| CH4 | Methane | 2.023 | 2.448 | -0.425 |
| CH4 | Methane | 2.024 | 2.448 | -0.424 |
| C3H8 | Propane | 5.499 | 5.921 | -0.423 |
| C3H8 | Propane | 5.499 | 5.921 | -0.423 |
| HF | Hydrogen fluoride | 0.388 | 0.800 | -0.412 |
| CH3CHO | Acetaldehyde | 3.880 | 4.278 | -0.398 |
| B2H6 | Diborane | 4.730 | 5.115 | -0.385 |
| B2H6 | Diborane | 4.731 | 5.115 | -0.385 |
| H2 | Hydrogen diatomic | 0.459 | 0.787 | -0.329 |
| GeH4 | Germane | 4.541 | 4.770 | -0.229 |
| GeH4 | Germane | 4.541 | 4.770 | -0.229 |
| H2+ | Hydrogen cation | 0.349 | 0.469 | -0.120 |
| C24H12 | Coronene | 42.758 | 42.499 | 0.259 |
| C10H8 | Azulene | 17.282 | 15.520 | 1.762 |
| CaO | Calcium monoxide | 7.940 | 2.841 | 5.099 |