|
III.G.11. |
Comparison of polarizabilities for LSDA/cc-pVTZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 8.424 | ||
| NaLi | lithium sodium | 31.231 | 39.999 | -8.769 |
| NaLi | lithium sodium | 31.231 | 39.999 | -8.769 |
| ClF3 | Chlorine trifluoride | 3.318 | 7.483 | -4.166 |
| ClF3 | Chlorine trifluoride | 3.817 | 7.483 | -3.667 |
| SiH3Cl | chlorosilane | 5.939 | 9.113 | -3.174 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 7.528 | 10.000 | -2.472 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 7.598 | 10.000 | -2.402 |
| CSe2 | Carbon diselenide | 9.251 | 11.269 | -2.018 |
| C60 | Buckminsterfullerene | 76.989 | 79.000 | -2.010 |
| PBr3 | Phosphorus tribromide | 12.437 | 14.380 | -1.943 |
| PCl3 | Phosphorus trichloride | 8.948 | 10.634 | -1.686 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.272 | 8.881 | -1.609 |
| AsCl3 | Arsenous trichloride | 9.773 | 11.370 | -1.597 |
| CH2Br2 | dibromomethane | 7.233 | 8.680 | -1.447 |
| Cl2CS | Thiophosgene | 8.159 | 9.573 | -1.413 |
| BCl3 | Borane, trichloro- | 7.314 | 8.700 | -1.385 |
| BeH2 | beryllium dihydride | 2.956 | 4.340 | -1.384 |
| BeH2 | beryllium dihydride | 2.958 | 4.340 | -1.383 |
| C16H10 | Pyrene | 28.372 | 29.720 | -1.348 |
| C2H3Br | vinyl bromide | 6.270 | 7.590 | -1.320 |
| HCCCl | Chloroacetylene | 4.768 | 6.070 | -1.302 |
| N2O4 | Dinitrogen tetroxide | 5.202 | 6.495 | -1.293 |
| GeCl4 | Germanium Tetrachloride | 11.225 | 12.490 | -1.265 |
| Cl2 | Chlorine diatomic | 3.360 | 4.610 | -1.250 |
| Cl2 | Chlorine diatomic | 3.360 | 4.610 | -1.250 |
| Br2 | Bromine diatomic | 5.184 | 6.431 | -1.247 |
| Br2 | Bromine diatomic | 5.184 | 6.431 | -1.247 |
| As4 | Arsenic tetramer | 16.131 | 17.293 | -1.162 |
| BrCN | Cyanogen bromide | 4.713 | 5.824 | -1.110 |
| BrCN | Cyanogen bromide | 4.713 | 5.824 | -1.110 |
| H2Se | Hydrogen selenide | 3.678 | 4.770 | -1.093 |
| H2Se | Hydrogen selenide | 3.678 | 4.770 | -1.093 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.310 | 8.401 | -1.091 |
| CH3Br | methyl bromide | 4.556 | 5.610 | -1.054 |
| PF3 | Phosphorus trifluoride | 3.377 | 4.414 | -1.038 |
| C2H4S | Thiirane | 5.889 | 6.910 | -1.020 |
| C2H4S | Thiirane | 5.889 | 6.910 | -1.020 |
| HBr | hydrogen bromide | 2.601 | 3.616 | -1.015 |
| HBr | hydrogen bromide | 2.601 | 3.616 | -1.015 |
| O3 | Ozone | 2.078 | 3.079 | -1.001 |
| O3 | Ozone | 2.078 | 3.079 | -1.001 |
| SiCl4 | Silane, tetrachloro- | 10.278 | 11.269 | -0.991 |
| P4 | Phosphorus tetramer | 12.647 | 13.589 | -0.942 |
| BBr3 | Boron tribromide | 10.455 | 11.351 | -0.896 |
| CF3Br | Bromotrifluoromethane | 4.767 | 5.650 | -0.884 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.628 | 6.499 | -0.871 |
| OCS | Carbonyl sulfide | 4.225 | 5.090 | -0.865 |
| C2H6O2S | Dimethyl sulfone | 7.576 | 8.401 | -0.824 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.678 | 6.499 | -0.821 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.188 | 8.000 | -0.813 |
| CH3SCH3 | Dimethyl sulfide | 6.749 | 7.550 | -0.801 |
| H2S | Hydrogen sulfide | 2.842 | 3.631 | -0.789 |
| H2S | Hydrogen sulfide | 2.842 | 3.631 | -0.789 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.889 | 15.610 | -0.720 |
| HCl | Hydrogen chloride | 1.795 | 2.515 | -0.720 |
| HCl | Hydrogen chloride | 1.795 | 2.515 | -0.720 |
| C6H5F | Fluorobenzene | 9.482 | 10.200 | -0.718 |
| CH3Cl | Methyl chloride | 3.700 | 4.416 | -0.716 |
| CH2FCl | fluorochloromethane | 3.804 | 4.509 | -0.705 |
| NO2 | Nitrogen dioxide | 2.206 | 2.910 | -0.704 |
| NO2 | Nitrogen dioxide | 2.206 | 2.910 | -0.704 |
| CH2CO | Ketene | 3.695 | 4.400 | -0.704 |
| SeF6 | Selenium hexafluoride | 4.616 | 5.320 | -0.704 |
| C4H5N | Pyrrole | 7.259 | 7.940 | -0.681 |
| CH3CH2SH | ethanethiol | 6.700 | 7.380 | -0.680 |
| SO2 | Sulfur dioxide | 3.220 | 3.882 | -0.663 |
| C2H5Br | Ethyl bromide | 6.620 | 7.280 | -0.660 |
| AsH3 | Arsine | 4.816 | 5.468 | -0.653 |
| CH2ClCH2OH | 2-Chloroethanol | 6.240 | 6.880 | -0.640 |
| NF3 | Nitrogen trifluoride | 2.191 | 2.810 | -0.619 |
| CH3CH2SH | ethanethiol | 6.778 | 7.380 | -0.601 |
| N2O | Nitrous oxide | 2.411 | 2.998 | -0.587 |
| N2O | Nitrous oxide | 2.411 | 2.998 | -0.587 |
| SF6 | Sulfur Hexafluoride | 3.905 | 4.490 | -0.585 |
| SF6 | Sulfur Hexafluoride | 3.905 | 4.490 | -0.585 |
| C5H11Cl | Pentane, 1-chloro- | 11.427 | 12.000 | -0.573 |
| CH3CH2CH2CN | Butanenitrile | 7.832 | 8.400 | -0.568 |
| CH3CCH | propyne | 4.989 | 5.550 | -0.561 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 17.341 | 17.886 | -0.545 |
| SO3 | Sulfur trioxide | 3.760 | 4.297 | -0.538 |
| F2SO | Thionyl Fluoride | 3.391 | 3.927 | -0.536 |
| C2N2 | Cyanogen | 4.494 | 5.015 | -0.521 |
| C2N2 | Cyanogen | 4.494 | 5.015 | -0.521 |
| C3H4N2 | 1H-Imidazole | 6.580 | 7.090 | -0.510 |
| C5H12 | Propane, 2,2-dimethyl- | 9.733 | 10.240 | -0.507 |
| CHCCH2CH3 | 1-Butyne | 6.905 | 7.410 | -0.505 |
| CF3CHF2 | pentafluoroethane | 4.143 | 4.623 | -0.480 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 4.096 | 4.549 | -0.453 |
| O2 | Oxygen diatomic | 1.113 | 1.562 | -0.449 |
| O2 | Oxygen diatomic | 1.113 | 1.562 | -0.449 |
| CH3SH | Methanethiol | 4.755 | 5.186 | -0.432 |
| C5H8O | Cyclopentanone | 8.821 | 9.250 | -0.429 |
| GeF4 | Germanium tetrafluoride | 3.621 | 4.050 | -0.429 |
| C4H4O2 | 2-Oxetanone, 4-methylene- | 7.573 | 8.000 | -0.427 |
| CH3CH2COOH | Propanoic Acid | 6.540 | 6.960 | -0.420 |
| NH3 | Ammonia | 1.683 | 2.103 | -0.420 |
| NH3 | Ammonia | 1.683 | 2.103 | -0.420 |
| H2O | Water | 1.084 | 1.501 | -0.417 |
| H2O | Water | 1.084 | 1.501 | -0.417 |
| NH2CH2CH2CH3 | 1-Propanamine | 7.290 | 7.700 | -0.410 |
| HCN | Hydrogen cyanide | 2.184 | 2.593 | -0.409 |
| NO | Nitric oxide | 1.294 | 1.698 | -0.404 |
| NO | Nitric oxide | 1.294 | 1.698 | -0.404 |
| CHONH2 | formamide | 3.690 | 4.080 | -0.389 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 9.491 | 9.879 | -0.389 |
| CHONH2 | formamide | 3.691 | 4.080 | -0.389 |
| F2 | Fluorine diatomic | 0.775 | 1.160 | -0.385 |
| F2 | Fluorine diatomic | 0.775 | 1.160 | -0.385 |
| H2CO | Formaldehyde | 2.386 | 2.770 | -0.383 |
| C5H10 | Cyclopentane | 8.821 | 9.170 | -0.349 |
| HCOOH | Formic acid | 2.974 | 3.319 | -0.345 |
| C4H6O2 | 2,3-Butanedione | 7.859 | 8.201 | -0.341 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 4.078 | 4.400 | -0.322 |
| CH3OH | Methyl alcohol | 2.895 | 3.210 | -0.315 |
| SiF4 | Silicon tetrafluoride | 3.021 | 3.319 | -0.299 |
| BF3 | Borane, trifluoro- | 2.122 | 2.420 | -0.298 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.757 | 8.049 | -0.292 |
| C5H10 | 2-Pentene, (E)- | 9.553 | 9.839 | -0.287 |
| CHOCHCHCH3 | 2-Butenal | 8.224 | 8.500 | -0.276 |
| HCOOH | Formic acid | 3.045 | 3.319 | -0.274 |
| N2 | Nitrogen diatomic | 1.458 | 1.710 | -0.252 |
| N2 | Nitrogen diatomic | 1.458 | 1.710 | -0.252 |
| N2 | Nitrogen diatomic | 1.458 | 1.710 | -0.252 |
| HF | Hydrogen fluoride | 0.552 | 0.800 | -0.248 |
| HF | Hydrogen fluoride | 0.552 | 0.800 | -0.248 |
| CH3CCCH3 | 2-Butyne | 7.233 | 7.480 | -0.247 |
| CH2CHCH2CH3 | 1-Butene | 7.584 | 7.830 | -0.246 |
| PF5 | Phosphorus pentafluoride | 3.406 | 3.650 | -0.244 |
| CH2CCH2 | allene | 5.448 | 5.690 | -0.242 |
| CH2CCH2 | allene | 5.448 | 5.690 | -0.242 |
| C6H12 | hex-1-ene | 11.424 | 11.650 | -0.226 |
| CO | Carbon monoxide | 1.728 | 1.953 | -0.225 |
| CO | Carbon monoxide | 1.728 | 1.953 | -0.225 |
| CH3F | Methyl fluoride | 2.318 | 2.540 | -0.222 |
| CH3F | Methyl fluoride | 2.318 | 2.540 | -0.222 |
| C4H10O | Methyl propyl ether | 8.648 | 8.860 | -0.212 |
| FCN | Cyanogen fluoride | 2.353 | 2.550 | -0.197 |
| CH3CN | Acetonitrile | 4.092 | 4.280 | -0.187 |
| C6H15N | triethylamine | 13.212 | 13.380 | -0.168 |
| C3H7ONO | Propyl nitrite | 8.332 | 8.500 | -0.167 |
| C6H4Cl2 | 1,3-dichlorobenzene | 13.565 | 13.729 | -0.164 |
| HD | Deuterium hydride | 0.638 | 0.791 | -0.152 |
| PH3 | Phosphine | 4.086 | 4.237 | -0.151 |
| PH3 | Phosphine | 4.086 | 4.237 | -0.151 |
| H2 | Hydrogen diatomic | 0.638 | 0.787 | -0.149 |
| H2 | Hydrogen diatomic | 0.638 | 0.787 | -0.149 |
| D2 | Deuterium diatomic | 0.638 | 0.783 | -0.145 |
| C6H10 | 1-Hexyne | 10.775 | 10.900 | -0.126 |
| C4H2 | Diacetylene | 6.688 | 6.811 | -0.122 |
| C4H2 | Diacetylene | 6.688 | 6.811 | -0.122 |
| CH3CHCHCH3 | 2-Butene, (E)- | 7.767 | 7.880 | -0.114 |
| CH3CH2CH2CH3 | Butane | 7.907 | 8.020 | -0.113 |
| C4H5N | (E)-2-Butenenitrile | 8.097 | 8.201 | -0.104 |
| C3H6O3 | 1,3,5-Trioxane | 6.917 | 7.020 | -0.103 |
| C2H6 | Ethane | 4.125 | 4.226 | -0.101 |
| C4H10O | 2-Butanol, (.+/-.)- | 8.474 | 8.570 | -0.096 |
| B2H6 | Diborane | 5.021 | 5.115 | -0.094 |
| B2H6 | Diborane | 5.021 | 5.115 | -0.094 |
| C4H8O2 | Ethyl acetate | 8.529 | 8.620 | -0.091 |
| C4H10O | 1-Butanol | 8.484 | 8.570 | -0.085 |
| SiH4 | Silane | 4.704 | 4.777 | -0.074 |
| SiH4 | Silane | 4.704 | 4.777 | -0.074 |
| C3F6 | hexafluoropropene | 5.766 | 5.838 | -0.073 |
| C5H12O | Propane, 1-ethoxy- | 10.608 | 10.680 | -0.072 |
| C3H7ONO | Propyl nitrite | 8.431 | 8.500 | -0.069 |
| C2H6 | Ethane | 4.179 | 4.226 | -0.048 |
| H2+ | Hydrogen cation | 0.437 | 0.469 | -0.032 |
| H2+ | Hydrogen cation | 0.437 | 0.469 | -0.032 |
| Si2H6 | disilane | 9.379 | 9.410 | -0.031 |
| Si2H6 | disilane | 9.379 | 9.410 | -0.031 |
| C5H9N | Propanenitrile, 2,2-dimethyl- | 9.566 | 9.591 | -0.025 |
| CH3CHO | Acetaldehyde | 4.320 | 4.278 | 0.042 |
| C9H20 | Nonane | 17.421 | 17.370 | 0.051 |
| C3H8 | Propane | 6.046 | 5.921 | 0.125 |
| C3H7OC3H7 | di-n-propyl ether | 12.365 | 12.219 | 0.146 |
| C10H22 | Decane | 19.356 | 19.100 | 0.257 |
| C3H7OC3H7 | di-n-propyl ether | 12.483 | 12.219 | 0.264 |
| GeH4 | Germane | 5.051 | 4.770 | 0.281 |
| Be | Beryllium atom | 6.440 | 5.600 | 0.840 |
| Be | Beryllium atom | 6.440 | 5.600 | 0.840 |
| B3N3H6 | borazine | 9.076 | 8.000 | 1.076 |
| C24H12 | Coronene | 43.908 | 42.499 | 1.409 |
| C10H8 | Azulene | 18.113 | 15.520 | 2.593 |
| MgO | magnesium oxide | 6.845 | 1.750 | 5.095 |