|
III.G.11. |
Comparison of polarizabilities for LSDA/6-31G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.174 | ||
| C60 | Buckminsterfullerene | 68.820 | 79.000 | -10.180 |
| NaLi | lithium sodium | 30.754 | 39.999 | -9.246 |
| SiH3Cl | chlorosilane | 4.694 | 9.113 | -4.419 |
| CSe2 | Carbon diselenide | 7.130 | 11.269 | -4.140 |
| ClF3 | Chlorine trifluoride | 3.402 | 7.483 | -4.082 |
| BBr3 | Boron tribromide | 7.385 | 11.351 | -3.966 |
| PBr3 | Phosphorus tribromide | 10.416 | 14.380 | -3.963 |
| ClF3 | Chlorine trifluoride | 3.575 | 7.483 | -3.909 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.184 | 10.000 | -3.816 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.246 | 10.000 | -3.754 |
| Br2 | Bromine diatomic | 3.125 | 6.431 | -3.306 |
| C2H3Br | vinyl bromide | 4.607 | 7.590 | -2.983 |
| BCl3 | Borane, trichloro- | 5.752 | 8.700 | -2.948 |
| GeCl4 | Germanium Tetrachloride | 9.552 | 12.490 | -2.938 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.752 | 15.610 | -2.857 |
| AsCl3 | Arsenous trichloride | 8.659 | 11.370 | -2.711 |
| Cl2CS | Thiophosgene | 6.899 | 9.573 | -2.674 |
| HCCCl | Chloroacetylene | 3.468 | 6.070 | -2.601 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.918 | 8.401 | -2.483 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.275 | 13.729 | -2.455 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.462 | 17.886 | -2.423 |
| C5H11Cl | Pentane, 1-chloro- | 9.583 | 12.000 | -2.417 |
| BrCN | Cyanogen bromide | 3.417 | 5.824 | -2.407 |
| HBr | hydrogen bromide | 1.232 | 3.616 | -2.384 |
| H2Se | Hydrogen selenide | 2.433 | 4.770 | -2.337 |
| H2Se | Hydrogen selenide | 2.434 | 4.770 | -2.336 |
| CF3Br | Bromotrifluoromethane | 3.392 | 5.650 | -2.258 |
| PCl3 | Phosphorus trichloride | 8.437 | 10.634 | -2.197 |
| Cl2 | Chlorine diatomic | 2.428 | 4.610 | -2.182 |
| Cl2 | Chlorine diatomic | 2.428 | 4.610 | -2.182 |
| C6H5F | Fluorobenzene | 8.044 | 10.200 | -2.156 |
| SiCl4 | Silane, tetrachloro- | 9.183 | 11.269 | -2.086 |
| C5H12 | Propane, 2,2-dimethyl- | 8.195 | 10.240 | -2.045 |
| As4 | Arsenic tetramer | 15.319 | 17.293 | -1.975 |
| C6H12 | hex-1-ene | 9.681 | 11.650 | -1.970 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.559 | 6.499 | -1.940 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 7.946 | 9.879 | -1.934 |
| BeH2 | beryllium dihydride | 2.413 | 4.340 | -1.927 |
| BeH2 | beryllium dihydride | 2.413 | 4.340 | -1.927 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.593 | 6.499 | -1.906 |
| C6H10 | 1-Hexyne | 8.997 | 10.900 | -1.903 |
| C2H4S | Thiirane | 5.045 | 6.910 | -1.865 |
| N2O4 | Dinitrogen tetroxide | 4.676 | 6.495 | -1.819 |
| AsH3 | Arsine | 3.694 | 5.468 | -1.774 |
| CH3CH2SH | ethanethiol | 5.636 | 7.380 | -1.743 |
| C5H10 | 2-Pentene, (E)- | 8.112 | 9.839 | -1.728 |
| C5H12O | Propane, 1-ethoxy- | 9.015 | 10.680 | -1.665 |
| Si2H6 | disilane | 7.778 | 9.410 | -1.631 |
| C4H2 | Diacetylene | 5.221 | 6.811 | -1.589 |
| C4H2 | Diacetylene | 5.221 | 6.811 | -1.589 |
| C4H10O | Methyl propyl ether | 7.315 | 8.860 | -1.545 |
| CH2FCl | fluorochloromethane | 2.969 | 4.509 | -1.540 |
| OCS | Carbonyl sulfide | 3.556 | 5.090 | -1.534 |
| C4H6O2 | 2,3-Butanedione | 6.678 | 8.201 | -1.522 |
| C4H6O2 | 2,3-Butanedione | 6.679 | 8.201 | -1.522 |
| H2S | Hydrogen sulfide | 2.129 | 3.631 | -1.502 |
| H2S | Hydrogen sulfide | 2.129 | 3.631 | -1.501 |
| C4H6O2 | 2,3-Butanedione | 6.704 | 8.201 | -1.497 |
| HCl | Hydrogen chloride | 1.030 | 2.515 | -1.485 |
| CH2CHCH2CH3 | 1-Butene | 6.349 | 7.830 | -1.481 |
| CH3CCCH3 | 2-Butyne | 6.044 | 7.480 | -1.437 |
| C4H10O | 2-Butanol, (.+/-.)- | 7.134 | 8.570 | -1.435 |
| CHOCHCHCH3 | 2-Butenal | 7.086 | 8.500 | -1.413 |
| CH2CO | Ketene | 2.999 | 4.400 | -1.401 |
| C4H4O2 | 2-Oxetanone, 4-methylene- | 6.617 | 8.000 | -1.383 |
| C5H9N | Propanenitrile, 2,2-dimethyl- | 8.220 | 9.591 | -1.371 |
| CH3CH2CH2CH3 | Butane | 6.654 | 8.020 | -1.366 |
| CH3CHCHCH3 | 2-Butene, (E)- | 6.552 | 7.880 | -1.328 |
| C4H8O2 | Ethyl acetate | 7.302 | 8.620 | -1.318 |
| PF3 | Phosphorus trifluoride | 3.103 | 4.414 | -1.311 |
| O3 | Ozone | 1.811 | 3.079 | -1.268 |
| O3 | Ozone | 1.812 | 3.079 | -1.267 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.313 | 4.549 | -1.236 |
| C4H5N | (E)-2-Butenenitrile | 6.990 | 8.201 | -1.210 |
| SiH4 | Silane | 3.573 | 4.777 | -1.205 |
| SiH4 | Silane | 3.574 | 4.777 | -1.203 |
| CH2CCH2 | allene | 4.492 | 5.690 | -1.198 |
| C2N2 | Cyanogen | 3.843 | 5.015 | -1.171 |
| C2N2 | Cyanogen | 3.844 | 5.015 | -1.171 |
| C3H7ONO | Propyl nitrite | 7.341 | 8.500 | -1.159 |
| NH3 | Ammonia | 0.952 | 2.103 | -1.151 |
| NH3 | Ammonia | 0.952 | 2.103 | -1.151 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.302 | 4.400 | -1.098 |
| C3H7ONO | Propyl nitrite | 7.440 | 8.500 | -1.060 |
| GeF4 | Germanium tetrafluoride | 2.995 | 4.050 | -1.055 |
| NO2 | Nitrogen dioxide | 1.858 | 2.910 | -1.052 |
| C3F6 | hexafluoropropene | 4.787 | 5.838 | -1.052 |
| NO2 | Nitrogen dioxide | 1.859 | 2.910 | -1.052 |
| PH3 | Phosphine | 3.194 | 4.237 | -1.042 |
| PH3 | Phosphine | 3.195 | 4.237 | -1.042 |
| C2H6O2S | Dimethyl sulfone | 7.384 | 8.401 | -1.016 |
| SeF6 | Selenium hexafluoride | 4.306 | 5.320 | -1.014 |
| GeH4 | Germane | 3.798 | 4.770 | -0.972 |
| N2O | Nitrous oxide | 2.070 | 2.998 | -0.928 |
| N2O | Nitrous oxide | 2.070 | 2.998 | -0.928 |
| NF3 | Nitrogen trifluoride | 1.923 | 2.810 | -0.887 |
| HCOOH | Formic acid | 2.437 | 3.319 | -0.882 |
| HCN | Hydrogen cyanide | 1.711 | 2.593 | -0.882 |
| C3H8 | Propane | 5.046 | 5.921 | -0.876 |
| BF3 | Borane, trifluoro- | 1.570 | 2.420 | -0.850 |
| B2H6 | Diborane | 4.274 | 5.115 | -0.841 |
| B2H6 | Diborane | 4.274 | 5.115 | -0.841 |
| H2O | Water | 0.685 | 1.501 | -0.816 |
| H2O | Water | 0.686 | 1.501 | -0.815 |
| HCOOH | Formic acid | 2.504 | 3.319 | -0.815 |
| SO2 | Sulfur dioxide | 3.115 | 3.882 | -0.767 |
| CH3F | Methyl fluoride | 1.847 | 2.540 | -0.693 |
| CH3F | Methyl fluoride | 1.847 | 2.540 | -0.693 |
| O2 | Oxygen diatomic | 0.895 | 1.562 | -0.667 |
| O2 | Oxygen diatomic | 0.895 | 1.562 | -0.667 |
| NO | Nitric oxide | 1.041 | 1.698 | -0.657 |
| SiF4 | Silicon tetrafluoride | 2.667 | 3.319 | -0.652 |
| FCN | Cyanogen fluoride | 1.919 | 2.550 | -0.631 |
| F2 | Fluorine diatomic | 0.552 | 1.160 | -0.608 |
| F2 | Fluorine diatomic | 0.552 | 1.160 | -0.608 |
| CO | Carbon monoxide | 1.403 | 1.953 | -0.551 |
| CO | Carbon monoxide | 1.403 | 1.953 | -0.550 |
| P4 | Phosphorus tetramer | 13.055 | 13.589 | -0.533 |
| F2SO | Thionyl Fluoride | 3.395 | 3.927 | -0.532 |
| HF | Hydrogen fluoride | 0.292 | 0.800 | -0.509 |
| HF | Hydrogen fluoride | 0.292 | 0.800 | -0.509 |
| N2 | Nitrogen diatomic | 1.218 | 1.710 | -0.492 |
| N2 | Nitrogen diatomic | 1.218 | 1.710 | -0.492 |
| B3N3H6 | borazine | 7.584 | 8.000 | -0.417 |
| Ne | Neon atom | 0.035 | 0.381 | -0.346 |
| PF5 | Phosphorus pentafluoride | 3.370 | 3.650 | -0.280 |
| Be | Beryllium atom | 5.358 | 5.600 | -0.242 |
| Be | Beryllium atom | 5.358 | 5.600 | -0.242 |
| SF6 | Sulfur Hexafluoride | 4.355 | 4.490 | -0.135 |
| SO3 | Sulfur trioxide | 4.163 | 4.297 | -0.134 |
| MgO | magnesium oxide | 6.376 | 1.750 | 4.626 |
| CaO | Calcium monoxide | 11.676 | 2.841 | 8.836 |