|
III.G.11. |
Comparison of polarizabilities for B2PLYP=FULL/STO-3G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 3.961 | ||
| NaLi | lithium sodium | 8.986 | 39.999 | -31.013 |
| C24H12 | Coronene | 27.843 | 42.499 | -14.657 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 6.108 | 17.886 | -11.778 |
| C10H22 | Decane | 8.381 | 19.100 | -10.718 |
| C9H20 | Nonane | 7.523 | 17.370 | -9.847 |
| As4 | Arsenic tetramer | 7.827 | 17.293 | -9.466 |
| NO2 | Nitrogen dioxide | -6.555 | 2.910 | -9.465 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 6.511 | 15.610 | -9.099 |
| NO2 | Nitrogen dioxide | -5.989 | 2.910 | -8.899 |
| C10H8 | naphthalene | 9.476 | 17.400 | -7.923 |
| CSe2 | Carbon diselenide | 4.122 | 11.269 | -7.147 |
| SiH3Cl | chlorosilane | 1.990 | 9.113 | -7.124 |
| C6H4Cl2 | 1,3-dichlorobenzene | 6.882 | 13.729 | -6.847 |
| AsCl3 | Arsenous trichloride | 4.616 | 11.370 | -6.754 |
| C6H12 | hex-1-ene | 5.030 | 11.650 | -6.620 |
| C6H5CHO | benzaldehyde | 6.462 | 12.800 | -6.339 |
| CH2Br2 | dibromomethane | 2.459 | 8.680 | -6.221 |
| Si2H6 | disilane | 3.222 | 9.410 | -6.188 |
| CCl4 | Carbon tetrachloride | 3.826 | 10.002 | -6.176 |
| BCl3 | Borane, trichloro- | 2.793 | 8.700 | -5.907 |
| CS2 | Carbon disulfide | 2.922 | 8.749 | -5.827 |
| C5H10O | 3-Pentanone | 4.324 | 9.930 | -5.606 |
| CHCl3 | Chloroform | 2.893 | 8.129 | -5.236 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 3.267 | 8.401 | -5.133 |
| C5H8O | Cyclopentanone | 4.164 | 9.250 | -5.086 |
| C4H10O | Methyl propyl ether | 3.781 | 8.860 | -5.079 |
| C6H6 | Benzene | 4.951 | 9.959 | -5.008 |
| ClF3 | Chlorine trifluoride | 2.522 | 7.483 | -4.961 |
| C4H10O | Ethoxy ethane | 3.802 | 8.730 | -4.927 |
| CH3CH2CH2CN | Butanenitrile | 3.510 | 8.400 | -4.890 |
| C2H5Br | Ethyl bromide | 2.392 | 7.280 | -4.888 |
| CH3SCH3 | Dimethyl sulfide | 2.677 | 7.550 | -4.873 |
| C4H10O | 1-Butanol | 3.727 | 8.570 | -4.842 |
| CH3CH2SH | ethanethiol | 2.605 | 7.380 | -4.775 |
| Br2 | Bromine diatomic | 1.659 | 6.431 | -4.772 |
| CH3CH2SH | ethanethiol | 2.623 | 7.380 | -4.757 |
| CH3CH2CH2CH3 | Butane | 3.270 | 8.020 | -4.750 |
| CH2Cl2 | Methylene chloride | 2.059 | 6.659 | -4.600 |
| NH2CH2CH2CH3 | 1-Propanamine | 3.115 | 7.700 | -4.585 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 3.493 | 8.049 | -4.556 |
| C4H8O2 | Ethyl acetate | 4.085 | 8.620 | -4.535 |
| CH2CHCH2CH3 | 1-Butene | 3.306 | 7.830 | -4.524 |
| CHCCH2CH3 | 1-Butyne | 2.914 | 7.410 | -4.496 |
| C2H4S | Thiirane | 2.433 | 6.910 | -4.477 |
| C10H8 | Azulene | 11.047 | 15.520 | -4.473 |
| C4H5N | Pyrrole | 3.574 | 7.940 | -4.366 |
| HCCCl | Chloroacetylene | 1.728 | 6.070 | -4.341 |
| CH2ClCH2OH | 2-Chloroethanol | 2.680 | 6.880 | -4.201 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.377 | 6.499 | -4.122 |
| CH3Br | methyl bromide | 1.510 | 5.610 | -4.100 |
| BrCN | Cyanogen bromide | 1.762 | 5.824 | -4.062 |
| CH3SOCH3 | Dimethyl sulfoxide | 3.922 | 7.969 | -4.047 |
| C4H4O | Furan | 3.230 | 7.230 | -4.000 |
| C4H2 | Diacetylene | 2.878 | 6.811 | -3.932 |
| AsH3 | Arsine | 1.574 | 5.468 | -3.894 |
| CH3CH2COOH | Propanoic Acid | 3.089 | 6.960 | -3.871 |
| CF2Cl2 | difluorodichloromethane | 2.558 | 6.370 | -3.813 |
| C3H4N2 | 1H-Imidazole | 3.285 | 7.090 | -3.805 |
| C3H7OH | 1-Propanol | 2.868 | 6.670 | -3.801 |
| CH3CH2CHO | Propanal | 2.617 | 6.350 | -3.733 |
| HCOOC2H5 | Ethyl formate | 3.183 | 6.880 | -3.697 |
| CH2CHCHO | Acrolein | 2.694 | 6.379 | -3.686 |
| H2Se | Hydrogen selenide | 1.099 | 4.770 | -3.671 |
| CH3COCH3 | Acetone | 2.647 | 6.270 | -3.622 |
| CF3Br | Bromotrifluoromethane | 2.047 | 5.650 | -3.603 |
| C2H5CN | ethyl cyanide | 2.650 | 6.240 | -3.590 |
| CH2CHCHO | Acrolein | 2.797 | 6.379 | -3.583 |
| CH2CHCH3 | Propene | 2.446 | 5.990 | -3.544 |
| CH3CCH | propyne | 2.048 | 5.550 | -3.502 |
| C3H6O3 | 1,3,5-Trioxane | 3.521 | 7.020 | -3.499 |
| C3H8 | Propane | 2.441 | 5.921 | -3.480 |
| C3H8 | Propane | 2.441 | 5.921 | -3.480 |
| CH3SH | Methanethiol | 1.762 | 5.186 | -3.425 |
| CH3SH | Methanethiol | 1.762 | 5.186 | -3.424 |
| C2H6O2S | Dimethyl sulfone | 5.017 | 8.401 | -3.384 |
| C3H6 | Cyclopropane | 2.257 | 5.640 | -3.383 |
| GeH4 | Germane | 1.396 | 4.770 | -3.374 |
| GeH4 | Germane | 1.396 | 4.770 | -3.374 |
| Cl2 | Chlorine diatomic | 1.245 | 4.610 | -3.365 |
| SiH4 | Silane | 1.438 | 4.777 | -3.339 |
| SiH4 | Silane | 1.438 | 4.777 | -3.339 |
| OCS | Carbonyl sulfide | 1.815 | 5.090 | -3.275 |
| CH2CCH2 | allene | 2.599 | 5.690 | -3.091 |
| CH3OCH3 | Dimethyl ether | 2.078 | 5.160 | -3.082 |
| HBr | hydrogen bromide | 0.537 | 3.616 | -3.079 |
| CH3Cl | Methyl chloride | 1.358 | 4.416 | -3.058 |
| CH3Cl | Methyl chloride | 1.358 | 4.416 | -3.058 |
| B2H6 | Diborane | 2.058 | 5.115 | -3.057 |
| B2H6 | Diborane | 2.058 | 5.115 | -3.057 |
| CH3CH2OH | Ethanol | 2.057 | 5.112 | -3.056 |
| PH3 | Phosphine | 1.353 | 4.237 | -2.883 |
| PH3 | Phosphine | 1.353 | 4.237 | -2.883 |
| C2N2 | Cyanogen | 2.168 | 5.015 | -2.847 |
| CF3Cl | Methane, chlorotrifluoro- | 1.855 | 4.650 | -2.795 |
| H2S | Hydrogen sulfide | 0.863 | 3.631 | -2.767 |
| H2S | Hydrogen sulfide | 0.863 | 3.631 | -2.767 |
| C2H4 | Ethylene | 1.541 | 4.188 | -2.646 |
| CH2CO | Ketene | 1.754 | 4.400 | -2.645 |
| N2O4 | Dinitrogen tetroxide | 3.860 | 6.495 | -2.635 |
| C2H4O | Ethylene oxide | 1.822 | 4.431 | -2.609 |
| C2H6 | Ethane | 1.632 | 4.226 | -2.594 |
| C2H6 | Ethane | 1.632 | 4.226 | -2.594 |
| CH3NO2 | Methane, nitro- | 2.227 | 4.800 | -2.573 |
| C3F6 | hexafluoropropene | 3.353 | 5.838 | -2.485 |
| CH3CN | Acetonitrile | 1.802 | 4.280 | -2.477 |
| CH3CHO | Acetaldehyde | 1.804 | 4.278 | -2.474 |
| C2H2 | Acetylene | 1.075 | 3.487 | -2.412 |
| SO2 | Sulfur dioxide | 1.493 | 3.882 | -2.389 |
| CF3CHF2 | pentafluoroethane | 2.245 | 4.623 | -2.379 |
| GeF4 | Germanium tetrafluoride | 1.735 | 4.050 | -2.315 |
| CH3NH2 | methyl amine | 1.470 | 3.754 | -2.283 |
| CH3NH2 | methyl amine | 1.470 | 3.754 | -2.283 |
| SeF6 | Selenium hexafluoride | 3.037 | 5.320 | -2.282 |
| HCl | Hydrogen chloride | 0.429 | 2.515 | -2.085 |
| N2H4 | Hydrazine | 1.380 | 3.460 | -2.080 |
| O3 | Ozone | 1.020 | 3.079 | -2.060 |
| CH3OH | Methyl alcohol | 1.231 | 3.210 | -1.978 |
| CH3OH | Methyl alcohol | 1.231 | 3.210 | -1.978 |
| HCOOH | Formic acid | 1.406 | 3.319 | -1.913 |
| HCOOH | Formic acid | 1.406 | 3.319 | -1.913 |
| HCOOH | Formic acid | 1.446 | 3.319 | -1.873 |
| H2CO | Formaldehyde | 0.951 | 2.770 | -1.819 |
| H2CO | Formaldehyde | 0.951 | 2.770 | -1.819 |
| CH2F2 | Methane, difluoro- | 1.054 | 2.761 | -1.707 |
| NF3 | Nitrogen trifluoride | 1.109 | 2.810 | -1.701 |
| HCN | Hydrogen cyanide | 0.898 | 2.593 | -1.695 |
| HCN | Hydrogen cyanide | 0.898 | 2.593 | -1.695 |
| N2O | Nitrous oxide | 1.304 | 2.998 | -1.693 |
| N2O | Nitrous oxide | 1.304 | 2.998 | -1.693 |
| CHF3 | Methane, trifluoro- | 1.124 | 2.801 | -1.676 |
| SO3 | Sulfur trioxide | 2.641 | 4.297 | -1.657 |
| CH4 | Methane | 0.829 | 2.448 | -1.619 |
| CH4 | Methane | 0.829 | 2.448 | -1.619 |
| PF5 | Phosphorus pentafluoride | 2.051 | 3.650 | -1.599 |
| CH3F | Methyl fluoride | 0.950 | 2.540 | -1.590 |
| CH3F | Methyl fluoride | 0.950 | 2.540 | -1.590 |
| SF6 | Sulfur Hexafluoride | 2.948 | 4.490 | -1.542 |
| NH3 | Ammonia | 0.657 | 2.103 | -1.446 |
| NH3 | Ammonia | 0.657 | 2.103 | -1.446 |
| CO2 | Carbon dioxide | 1.080 | 2.507 | -1.427 |
| CO | Carbon monoxide | 0.704 | 1.953 | -1.249 |
| NO | Nitric oxide | 0.525 | 1.698 | -1.173 |
| O2 | Oxygen diatomic | 0.466 | 1.562 | -1.096 |
| O2 | Oxygen diatomic | 0.466 | 1.562 | -1.096 |
| H2O | Water | 0.422 | 1.501 | -1.079 |
| H2O | Water | 0.422 | 1.501 | -1.079 |
| N2 | Nitrogen diatomic | 0.638 | 1.710 | -1.072 |
| N2 | Nitrogen diatomic | 0.638 | 1.710 | -1.072 |
| F2 | Fluorine diatomic | 0.271 | 1.160 | -0.889 |
| N2 | Nitrogen diatomic | 0.885 | 1.710 | -0.825 |
| HF | Hydrogen fluoride | 0.179 | 0.800 | -0.621 |
| HF | Hydrogen fluoride | 0.179 | 0.800 | -0.621 |
| CaO | Calcium monoxide | 5.858 | 2.841 | 3.017 |