|
III.G.11. |
Comparison of polarizabilities for LSDA/cc-pVDZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.659 | ||
| NaLi | lithium sodium | 31.366 | 39.999 | -8.633 |
| NaLi | lithium sodium | 31.366 | 39.999 | -8.633 |
| C60 | Buckminsterfullerene | 72.551 | 79.000 | -6.449 |
| ClF3 | Chlorine trifluoride | 2.878 | 7.483 | -4.606 |
| ClF3 | Chlorine trifluoride | 3.312 | 7.483 | -4.171 |
| SiH3Cl | chlorosilane | 5.226 | 9.113 | -3.887 |
| PBr3 | Phosphorus tribromide | 10.638 | 14.380 | -3.742 |
| CSe2 | Carbon diselenide | 7.816 | 11.269 | -3.454 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.700 | 10.000 | -3.300 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.747 | 10.000 | -3.253 |
| AsCl3 | Arsenous trichloride | 8.416 | 11.370 | -2.955 |
| PCl3 | Phosphorus trichloride | 7.721 | 10.634 | -2.912 |
| GeCl4 | Germanium Tetrachloride | 9.604 | 12.490 | -2.887 |
| As4 | Arsenic tetramer | 14.500 | 17.293 | -2.794 |
| C16H10 | Pyrene | 26.958 | 29.720 | -2.762 |
| CH2Br2 | dibromomethane | 5.947 | 8.680 | -2.733 |
| BBr3 | Boron tribromide | 8.684 | 11.351 | -2.667 |
| Cl2CS | Thiophosgene | 6.957 | 9.573 | -2.616 |
| BCl3 | Borane, trichloro- | 6.092 | 8.700 | -2.608 |
| SiCl4 | Silane, tetrachloro- | 8.789 | 11.269 | -2.481 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.478 | 17.886 | -2.408 |
| Br2 | Bromine diatomic | 4.053 | 6.431 | -2.378 |
| Br2 | Bromine diatomic | 4.053 | 6.431 | -2.378 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.672 | 8.881 | -2.209 |
| C2H3Br | vinyl bromide | 5.387 | 7.590 | -2.203 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.216 | 8.401 | -2.185 |
| HCCCl | Chloroacetylene | 3.962 | 6.070 | -2.108 |
| Cl2 | Chlorine diatomic | 2.597 | 4.610 | -2.013 |
| Cl2 | Chlorine diatomic | 2.597 | 4.610 | -2.013 |
| N2O4 | Dinitrogen tetroxide | 4.489 | 6.495 | -2.006 |
| P4 | Phosphorus tetramer | 11.594 | 13.589 | -1.995 |
| BrCN | Cyanogen bromide | 3.931 | 5.824 | -1.893 |
| BrCN | Cyanogen bromide | 3.931 | 5.824 | -1.893 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.153 | 8.000 | -1.847 |
| CH3Br | methyl bromide | 3.766 | 5.610 | -1.844 |
| H2Se | Hydrogen selenide | 2.936 | 4.770 | -1.835 |
| H2Se | Hydrogen selenide | 2.936 | 4.770 | -1.835 |
| CF3Br | Bromotrifluoromethane | 3.863 | 5.650 | -1.787 |
| C2H4S | Thiirane | 5.206 | 6.910 | -1.704 |
| C2H4S | Thiirane | 5.206 | 6.910 | -1.704 |
| HBr | hydrogen bromide | 1.924 | 3.616 | -1.691 |
| HBr | hydrogen bromide | 1.924 | 3.616 | -1.691 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.947 | 15.610 | -1.662 |
| C5H11Cl | Pentane, 1-chloro- | 10.347 | 12.000 | -1.653 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.890 | 6.499 | -1.609 |
| C2H5Br | Ethyl bromide | 5.700 | 7.280 | -1.580 |
| CH3SCH3 | Dimethyl sulfide | 5.970 | 7.550 | -1.580 |
| BeH2 | beryllium dihydride | 2.761 | 4.340 | -1.579 |
| BeH2 | beryllium dihydride | 2.761 | 4.340 | -1.579 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.172 | 13.729 | -1.558 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.953 | 6.499 | -1.547 |
| OCS | Carbonyl sulfide | 3.549 | 5.090 | -1.542 |
| PF3 | Phosphorus trifluoride | 2.941 | 4.414 | -1.474 |
| CH3CH2SH | ethanethiol | 5.908 | 7.380 | -1.471 |
| C6H5F | Fluorobenzene | 8.731 | 10.200 | -1.469 |
| CH2ClCH2OH | 2-Chloroethanol | 5.437 | 6.880 | -1.444 |
| C2H6O2S | Dimethyl sulfone | 6.970 | 8.401 | -1.431 |
| CH3CH2SH | ethanethiol | 5.976 | 7.380 | -1.403 |
| C4H5N | Pyrrole | 6.551 | 7.940 | -1.389 |
| H2S | Hydrogen sulfide | 2.275 | 3.631 | -1.356 |
| H2S | Hydrogen sulfide | 2.275 | 3.631 | -1.356 |
| O3 | Ozone | 1.738 | 3.079 | -1.341 |
| O3 | Ozone | 1.738 | 3.079 | -1.341 |
| CH2FCl | fluorochloromethane | 3.173 | 4.509 | -1.336 |
| CH3Cl | Methyl chloride | 3.093 | 4.416 | -1.323 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 8.566 | 9.879 | -1.313 |
| SeF6 | Selenium hexafluoride | 4.013 | 5.320 | -1.307 |
| AsH3 | Arsine | 4.200 | 5.468 | -1.268 |
| C5H12 | Propane, 2,2-dimethyl- | 9.005 | 10.240 | -1.235 |
| CH3CH2CH2CN | Butanenitrile | 7.169 | 8.400 | -1.231 |
| HCl | Hydrogen chloride | 1.303 | 2.515 | -1.212 |
| HCl | Hydrogen chloride | 1.303 | 2.515 | -1.212 |
| C3H4N2 | 1H-Imidazole | 5.887 | 7.090 | -1.203 |
| CH2CO | Ketene | 3.217 | 4.400 | -1.183 |
| CHCCH2CH3 | 1-Butyne | 6.235 | 7.410 | -1.175 |
| C6H15N | triethylamine | 12.217 | 13.380 | -1.163 |
| CF3CHF2 | pentafluoroethane | 3.474 | 4.623 | -1.150 |
| SF6 | Sulfur Hexafluoride | 3.356 | 4.490 | -1.134 |
| SF6 | Sulfur Hexafluoride | 3.356 | 4.490 | -1.134 |
| C9H20 | Nonane | 16.249 | 17.370 | -1.121 |
| CH3CCH | propyne | 4.430 | 5.550 | -1.120 |
| SO2 | Sulfur dioxide | 2.763 | 3.882 | -1.119 |
| C4H4O2 | 2-Oxetanone, 4-methylene- | 6.890 | 8.000 | -1.110 |
| CH3SH | Methanethiol | 4.080 | 5.186 | -1.107 |
| C4H6O2 | 2,3-Butanedione | 7.121 | 8.201 | -1.080 |
| C4H6O2 | 2,3-Butanedione | 7.121 | 8.201 | -1.080 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.622 | 7.700 | -1.078 |
| CH3CH2COOH | Propanoic Acid | 5.886 | 6.960 | -1.074 |
| NO2 | Nitrogen dioxide | 1.844 | 2.910 | -1.066 |
| NO2 | Nitrogen dioxide | 1.844 | 2.910 | -1.066 |
| C6H12 | hex-1-ene | 10.589 | 11.650 | -1.062 |
| C5H8O | Cyclopentanone | 8.192 | 9.250 | -1.057 |
| C4H6O2 | 2,3-Butanedione | 7.146 | 8.201 | -1.055 |
| C2N2 | Cyanogen | 3.964 | 5.015 | -1.051 |
| C2N2 | Cyanogen | 3.964 | 5.015 | -1.051 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.507 | 4.549 | -1.042 |
| C10H22 | Decane | 18.071 | 19.100 | -1.029 |
| C6H10 | 1-Hexyne | 9.883 | 10.900 | -1.018 |
| NF3 | Nitrogen trifluoride | 1.795 | 2.810 | -1.015 |
| F2SO | Thionyl Fluoride | 2.940 | 3.927 | -0.987 |
| C5H10 | 2-Pentene, (E)- | 8.853 | 9.839 | -0.986 |
| SO3 | Sulfur trioxide | 3.323 | 4.297 | -0.975 |
| C5H10 | Cyclopentane | 8.218 | 9.170 | -0.952 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.109 | 8.049 | -0.941 |
| N2O | Nitrous oxide | 2.058 | 2.998 | -0.940 |
| N2O | Nitrous oxide | 2.058 | 2.998 | -0.940 |
| CHOCHCHCH3 | 2-Butenal | 7.563 | 8.500 | -0.937 |
| C4H10O | Methyl propyl ether | 7.930 | 8.860 | -0.930 |
| C5H12O | Propane, 1-ethoxy- | 9.765 | 10.680 | -0.915 |
| C3F6 | hexafluoropropene | 4.925 | 5.838 | -0.914 |
| C4H2 | Diacetylene | 5.914 | 6.811 | -0.896 |
| C4H2 | Diacetylene | 5.914 | 6.811 | -0.896 |
| C3H7ONO | Propyl nitrite | 7.615 | 8.500 | -0.885 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.522 | 4.400 | -0.877 |
| GeF4 | Germanium tetrafluoride | 3.182 | 4.050 | -0.868 |
| CH2CHCH2CH3 | 1-Butene | 6.964 | 7.830 | -0.866 |
| CHONH2 | formamide | 3.215 | 4.080 | -0.865 |
| CHONH2 | formamide | 3.215 | 4.080 | -0.864 |
| CH3CCCH3 | 2-Butyne | 6.620 | 7.480 | -0.861 |
| C4H8O2 | Ethyl acetate | 7.766 | 8.620 | -0.854 |
| C3H7ONO | Propyl nitrite | 7.685 | 8.500 | -0.814 |
| C4H10O | 2-Butanol, (.+/-.)- | 7.778 | 8.570 | -0.792 |
| C3H7OC3H7 | di-n-propyl ether | 11.431 | 12.219 | -0.788 |
| C4H10O | 1-Butanol | 7.787 | 8.570 | -0.783 |
| CH2CCH2 | allene | 4.920 | 5.690 | -0.770 |
| CH2CCH2 | allene | 4.920 | 5.690 | -0.770 |
| C4H5N | (E)-2-Butenenitrile | 7.434 | 8.201 | -0.767 |
| C3H6O3 | 1,3,5-Trioxane | 6.258 | 7.020 | -0.761 |
| C5H9N | Propanenitrile, 2,2-dimethyl- | 8.832 | 9.591 | -0.758 |
| HCOOH | Formic acid | 2.564 | 3.319 | -0.756 |
| NH3 | Ammonia | 1.351 | 2.103 | -0.752 |
| NH3 | Ammonia | 1.351 | 2.103 | -0.752 |
| CH3CH2CH2CH3 | Butane | 7.277 | 8.020 | -0.742 |
| HCN | Hydrogen cyanide | 1.858 | 2.593 | -0.735 |
| CH3CHCHCH3 | 2-Butene, (E)- | 7.167 | 7.880 | -0.714 |
| HCOOH | Formic acid | 2.615 | 3.319 | -0.704 |
| H2O | Water | 0.810 | 1.501 | -0.691 |
| H2O | Water | 0.810 | 1.501 | -0.691 |
| C3H7OC3H7 | di-n-propyl ether | 11.533 | 12.219 | -0.687 |
| PF5 | Phosphorus pentafluoride | 2.969 | 3.650 | -0.681 |
| CH3OH | Methyl alcohol | 2.531 | 3.210 | -0.678 |
| H2CO | Formaldehyde | 2.092 | 2.770 | -0.678 |
| O2 | Oxygen diatomic | 0.893 | 1.562 | -0.669 |
| O2 | Oxygen diatomic | 0.893 | 1.562 | -0.669 |
| PH3 | Phosphine | 3.577 | 4.237 | -0.659 |
| PH3 | Phosphine | 3.577 | 4.237 | -0.659 |
| BF3 | Borane, trifluoro- | 1.761 | 2.420 | -0.659 |
| NO | Nitric oxide | 1.053 | 1.698 | -0.645 |
| NO | Nitric oxide | 1.053 | 1.698 | -0.645 |
| Si2H6 | disilane | 8.776 | 9.410 | -0.633 |
| Si2H6 | disilane | 8.776 | 9.410 | -0.633 |
| CH3CN | Acetonitrile | 3.647 | 4.280 | -0.633 |
| SiF4 | Silicon tetrafluoride | 2.690 | 3.319 | -0.629 |
| F2 | Fluorine diatomic | 0.585 | 1.160 | -0.576 |
| F2 | Fluorine diatomic | 0.585 | 1.160 | -0.576 |
| FCN | Cyanogen fluoride | 1.987 | 2.550 | -0.563 |
| C2H6 | Ethane | 3.682 | 4.226 | -0.544 |
| SiH4 | Silane | 4.251 | 4.777 | -0.527 |
| SiH4 | Silane | 4.251 | 4.777 | -0.527 |
| CH3F | Methyl fluoride | 2.020 | 2.540 | -0.520 |
| CH3F | Methyl fluoride | 2.020 | 2.540 | -0.520 |
| CO | Carbon monoxide | 1.461 | 1.953 | -0.492 |
| CO | Carbon monoxide | 1.461 | 1.953 | -0.492 |
| N2 | Nitrogen diatomic | 1.232 | 1.710 | -0.478 |
| N2 | Nitrogen diatomic | 1.232 | 1.710 | -0.478 |
| N2 | Nitrogen diatomic | 1.232 | 1.710 | -0.478 |
| C2H6 | Ethane | 3.763 | 4.226 | -0.463 |
| C24H12 | Coronene | 42.037 | 42.499 | -0.462 |
| HF | Hydrogen fluoride | 0.379 | 0.800 | -0.421 |
| HF | Hydrogen fluoride | 0.379 | 0.800 | -0.421 |
| C3H8 | Propane | 5.524 | 5.921 | -0.397 |
| CH3CHO | Acetaldehyde | 3.885 | 4.278 | -0.394 |
| B2H6 | Diborane | 4.785 | 5.115 | -0.330 |
| B2H6 | Diborane | 4.785 | 5.115 | -0.330 |
| HD | Deuterium hydride | 0.478 | 0.791 | -0.313 |
| H2 | Hydrogen diatomic | 0.478 | 0.787 | -0.309 |
| H2 | Hydrogen diatomic | 0.478 | 0.787 | -0.309 |
| D2 | Deuterium diatomic | 0.478 | 0.783 | -0.305 |
| GeH4 | Germane | 4.586 | 4.770 | -0.184 |
| H2+ | Hydrogen cation | 0.367 | 0.469 | -0.103 |
| H2+ | Hydrogen cation | 0.367 | 0.469 | -0.103 |
| B3N3H6 | borazine | 8.391 | 8.000 | 0.390 |
| Be | Beryllium atom | 6.286 | 5.600 | 0.686 |
| Be | Beryllium atom | 6.286 | 5.600 | 0.686 |
| C10H8 | Azulene | 17.042 | 15.520 | 1.522 |
| MgO | magnesium oxide | 6.363 | 1.750 | 4.613 |