|
III.G.11. |
Comparison of polarizabilities for B3LYPultrafine/cc-pVDZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.435 | ||
| NaLi | lithium sodium | 31.587 | 39.999 | -8.412 |
| C60 | Buckminsterfullerene | 72.157 | 79.000 | -6.843 |
| ClF3 | Chlorine trifluoride | 2.927 | 7.483 | -4.557 |
| SiH3Cl | chlorosilane | 4.995 | 9.113 | -4.118 |
| ClF3 | Chlorine trifluoride | 3.432 | 7.483 | -4.051 |
| PBr3 | Phosphorus tribromide | 10.741 | 14.380 | -3.639 |
| CSe2 | Carbon diselenide | 7.924 | 11.269 | -3.345 |
| AsCl3 | Arsenous trichloride | 8.467 | 11.370 | -2.903 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.084 | 17.886 | -2.802 |
| CS2 | Carbon disulfide | 5.980 | 8.749 | -2.769 |
| BBr3 | Boron tribromide | 8.589 | 11.351 | -2.762 |
| BCl3 | Borane, trichloro- | 5.961 | 8.700 | -2.739 |
| CH2Br2 | dibromomethane | 5.997 | 8.680 | -2.683 |
| Cl2CS | Thiophosgene | 6.910 | 9.573 | -2.663 |
| CCl4 | Carbon tetrachloride | 7.446 | 10.002 | -2.556 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.554 | 8.881 | -2.326 |
| As4 | Arsenic tetramer | 14.970 | 17.293 | -2.323 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.122 | 8.401 | -2.278 |
| CH2Cl2 | Methylene chloride | 4.418 | 6.659 | -2.241 |
| CHCl3 | Chloroform | 5.896 | 8.129 | -2.233 |
| Br2 | Bromine diatomic | 4.202 | 6.431 | -2.229 |
| HCCCl | Chloroacetylene | 3.891 | 6.070 | -2.178 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.483 | 15.610 | -2.127 |
| BrCN | Cyanogen bromide | 3.876 | 5.824 | -1.948 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.077 | 8.000 | -1.923 |
| Cl2 | Chlorine diatomic | 2.689 | 4.610 | -1.921 |
| C10H8 | naphthalene | 15.502 | 17.400 | -1.898 |
| CF2Cl2 | difluorodichloromethane | 4.479 | 6.370 | -1.892 |
| N2O4 | Dinitrogen tetroxide | 4.629 | 6.495 | -1.866 |
| H2Se | Hydrogen selenide | 2.909 | 4.770 | -1.862 |
| C6H5CHO | benzaldehyde | 10.946 | 12.800 | -1.854 |
| CH3Br | methyl bromide | 3.792 | 5.610 | -1.818 |
| CF3Br | Bromotrifluoromethane | 3.844 | 5.650 | -1.806 |
| BeH2 | beryllium dihydride | 2.552 | 4.340 | -1.789 |
| P | Phosphorus atom | 1.876 | 3.630 | -1.754 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.987 | 13.729 | -1.742 |
| C2H4S | Thiirane | 5.192 | 6.910 | -1.718 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.792 | 6.499 | -1.707 |
| HBr | hydrogen bromide | 1.921 | 3.616 | -1.695 |
| CH3SCH3 | Dimethyl sulfide | 5.886 | 7.550 | -1.664 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.836 | 6.499 | -1.664 |
| C9H20 | Nonane | 15.708 | 17.370 | -1.662 |
| C6H15N | triethylamine | 11.732 | 13.380 | -1.647 |
| C10H22 | Decane | 17.465 | 19.100 | -1.634 |
| C2H5Br | Ethyl bromide | 5.650 | 7.280 | -1.630 |
| CH3CH2SH | ethanethiol | 5.804 | 7.380 | -1.575 |
| C2H6O2S | Dimethyl sulfone | 6.836 | 8.401 | -1.565 |
| CF3Cl | Methane, chlorotrifluoro- | 3.091 | 4.650 | -1.559 |
| OCS | Carbonyl sulfide | 3.532 | 5.090 | -1.558 |
| CH2ClCH2OH | 2-Chloroethanol | 5.325 | 6.880 | -1.556 |
| CH3CH2SH | ethanethiol | 5.855 | 7.380 | -1.525 |
| C4H5N | Pyrrole | 6.465 | 7.940 | -1.475 |
| CH3CH2CH2CN | Butanenitrile | 6.958 | 8.400 | -1.442 |
| C4H4O | Furan | 5.820 | 7.230 | -1.410 |
| H2S | Hydrogen sulfide | 2.242 | 3.631 | -1.389 |
| H2S | Hydrogen sulfide | 2.242 | 3.631 | -1.388 |
| C6H12 | hex-1-ene | 10.267 | 11.650 | -1.383 |
| CHCCH2CH3 | 1-Butyne | 6.058 | 7.410 | -1.352 |
| AsH3 | Arsine | 4.126 | 5.468 | -1.342 |
| SeF6 | Selenium hexafluoride | 3.980 | 5.320 | -1.340 |
| C5H10O | 3-Pentanone | 8.593 | 9.930 | -1.337 |
| C6H6 | Benzene | 8.624 | 9.959 | -1.335 |
| CH3Cl | Methyl chloride | 3.082 | 4.416 | -1.334 |
| CH3Cl | Methyl chloride | 3.082 | 4.416 | -1.334 |
| C24H12 | Coronene | 41.176 | 42.499 | -1.323 |
| C3H4N2 | 1H-Imidazole | 5.778 | 7.090 | -1.311 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.397 | 7.700 | -1.303 |
| O3 | Ozone | 1.784 | 3.079 | -1.296 |
| C5H8O | Cyclopentanone | 7.963 | 9.250 | -1.287 |
| CH2CHCHO | Acrolein | 5.102 | 6.379 | -1.278 |
| CH3CH2COOH | Propanoic Acid | 5.699 | 6.960 | -1.261 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.711 | 7.969 | -1.259 |
| CH3CCH | propyne | 4.298 | 5.550 | -1.252 |
| CF3CHF2 | pentafluoroethane | 3.379 | 4.623 | -1.245 |
| CH2CO | Ketene | 3.172 | 4.400 | -1.227 |
| C4H10O | Methyl propyl ether | 7.639 | 8.860 | -1.221 |
| HCl | Hydrogen chloride | 1.296 | 2.515 | -1.218 |
| HCl | Hydrogen chloride | 1.296 | 2.515 | -1.218 |
| C3H7OC3H7 | di-n-propyl ether | 11.020 | 12.219 | -1.199 |
| CH3SH | Methanethiol | 4.041 | 5.186 | -1.145 |
| CH3SH | Methanethiol | 4.041 | 5.186 | -1.145 |
| SO2 | Sulfur dioxide | 2.737 | 3.882 | -1.145 |
| SO2 | Sulfur dioxide | 2.737 | 3.882 | -1.145 |
| SF6 | Sulfur Hexafluoride | 3.345 | 4.490 | -1.145 |
| CH2CHCHO | Acrolein | 5.238 | 6.379 | -1.141 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.911 | 8.049 | -1.138 |
| C2N2 | Cyanogen | 3.880 | 5.015 | -1.134 |
| N2H4 | Hydrazine | 2.355 | 3.460 | -1.105 |
| C4H8O2 | Ethyl acetate | 7.516 | 8.620 | -1.104 |
| C2H2 | Acetylene | 2.391 | 3.487 | -1.096 |
| C2H2 | Acetylene | 2.391 | 3.487 | -1.095 |
| Si2H6 | disilane | 8.328 | 9.410 | -1.081 |
| CH3NO2 | Methane, nitro- | 3.719 | 4.800 | -1.081 |
| C4H2 | Diacetylene | 5.755 | 6.811 | -1.056 |
| C4H10O | 1-Butanol | 7.515 | 8.570 | -1.055 |
| CH2CHCH2CH3 | 1-Butene | 6.782 | 7.830 | -1.048 |
| NO2 | Nitrogen dioxide | 1.864 | 2.910 | -1.046 |
| NO2 | Nitrogen dioxide | 1.864 | 2.910 | -1.046 |
| HCOOC2H5 | Ethyl formate | 5.840 | 6.880 | -1.040 |
| SO3 | Sulfur trioxide | 3.267 | 4.297 | -1.030 |
| F2SO | Thionyl Fluoride | 2.899 | 3.927 | -1.028 |
| CH3CH2CHO | Propanal | 5.326 | 6.350 | -1.024 |
| C4H10O | Ethoxy ethane | 7.707 | 8.730 | -1.023 |
| C3F6 | hexafluoropropene | 4.819 | 5.838 | -1.019 |
| NF3 | Nitrogen trifluoride | 1.794 | 2.810 | -1.016 |
| C2H5CN | ethyl cyanide | 5.231 | 6.240 | -1.009 |
| CHONH2 | formamide | 3.073 | 4.080 | -1.007 |
| CHONH2 | formamide | 3.073 | 4.080 | -1.006 |
| GeF4 | Germanium tetrafluoride | 3.055 | 4.050 | -0.995 |
| C3H6O3 | 1,3,5-Trioxane | 6.033 | 7.020 | -0.987 |
| C2H4 | Ethylene | 3.210 | 4.188 | -0.978 |
| C2H4 | Ethylene | 3.210 | 4.188 | -0.978 |
| CH3CH2CH2CH3 | Butane | 7.049 | 8.020 | -0.971 |
| CH2CHCH3 | Propene | 5.025 | 5.990 | -0.965 |
| CH2CHCH3 | Propene | 5.025 | 5.990 | -0.964 |
| N2O | Nitrous oxide | 2.041 | 2.998 | -0.957 |
| N2O | Nitrous oxide | 2.041 | 2.998 | -0.957 |
| C3H6 | Cyclopropane | 4.683 | 5.640 | -0.957 |
| C3H6 | Cyclopropane | 4.683 | 5.640 | -0.957 |
| CH3CH2OH | Ethanol | 4.156 | 5.112 | -0.956 |
| CH3OCH3 | Dimethyl ether | 4.206 | 5.160 | -0.954 |
| CH3COCH3 | Acetone | 5.325 | 6.270 | -0.945 |
| CHF3 | Methane, trifluoro- | 1.886 | 2.801 | -0.914 |
| C2H4O | Ethylene oxide | 3.524 | 4.431 | -0.907 |
| C3H7OH | 1-Propanol | 5.811 | 6.670 | -0.859 |
| HCOOH | Formic acid | 2.463 | 3.319 | -0.856 |
| HCOOH | Formic acid | 2.463 | 3.319 | -0.856 |
| CH2F2 | Methane, difluoro- | 1.913 | 2.761 | -0.848 |
| CH2CCH2 | allene | 4.858 | 5.690 | -0.832 |
| HCOOH | Formic acid | 2.504 | 3.319 | -0.816 |
| SiH4 | Silane | 3.992 | 4.777 | -0.786 |
| SiH4 | Silane | 3.992 | 4.777 | -0.786 |
| PF5 | Phosphorus pentafluoride | 2.871 | 3.650 | -0.778 |
| NH3 | Ammonia | 1.331 | 2.103 | -0.771 |
| NH3 | Ammonia | 1.331 | 2.103 | -0.771 |
| PH3 | Phosphine | 3.473 | 4.237 | -0.763 |
| CH3OH | Methyl alcohol | 2.447 | 3.210 | -0.763 |
| CH3OH | Methyl alcohol | 2.447 | 3.210 | -0.763 |
| PH3 | Phosphine | 3.475 | 4.237 | -0.762 |
| H2CO | Formaldehyde | 2.008 | 2.770 | -0.761 |
| HCN | Hydrogen cyanide | 1.833 | 2.593 | -0.761 |
| HCN | Hydrogen cyanide | 1.833 | 2.593 | -0.761 |
| H2CO | Formaldehyde | 2.009 | 2.770 | -0.760 |
| CH3NH2 | methyl amine | 3.003 | 3.754 | -0.751 |
| CH3NH2 | methyl amine | 3.003 | 3.754 | -0.751 |
| CH3CN | Acetonitrile | 3.547 | 4.280 | -0.732 |
| BF3 | Borane, trifluoro- | 1.691 | 2.420 | -0.729 |
| O2 | Oxygen diatomic | 0.847 | 1.562 | -0.715 |
| H2O | Water | 0.800 | 1.501 | -0.701 |
| H2O | Water | 0.800 | 1.501 | -0.701 |
| CO2 | Carbon dioxide | 1.811 | 2.507 | -0.697 |
| CO2 | Carbon dioxide | 1.811 | 2.507 | -0.697 |
| NO | Nitric oxide | 1.051 | 1.698 | -0.647 |
| NO | Nitric oxide | 1.051 | 1.698 | -0.647 |
| O2 | Oxygen diatomic | 0.915 | 1.562 | -0.647 |
| O2 | Oxygen diatomic | 0.915 | 1.562 | -0.647 |
| C2H6 | Ethane | 3.601 | 4.226 | -0.625 |
| CH3F | Methyl fluoride | 1.948 | 2.540 | -0.592 |
| CH3F | Methyl fluoride | 1.948 | 2.540 | -0.592 |
| C3H8 | Propane | 5.357 | 5.921 | -0.565 |
| C3H8 | Propane | 5.357 | 5.921 | -0.565 |
| C2H6 | Ethane | 3.666 | 4.226 | -0.560 |
| C2H6 | Ethane | 3.666 | 4.226 | -0.560 |
| C2H6 | Ethane | 3.666 | 4.226 | -0.560 |
| CH3CHO | Acetaldehyde | 3.728 | 4.278 | -0.550 |
| B2H6 | Diborane | 4.578 | 5.115 | -0.537 |
| B2H6 | Diborane | 4.579 | 5.115 | -0.537 |
| F2 | Fluorine diatomic | 0.624 | 1.160 | -0.536 |
| CO | Carbon monoxide | 1.432 | 1.953 | -0.521 |
| N2 | Nitrogen diatomic | 1.218 | 1.710 | -0.492 |
| N2 | Nitrogen diatomic | 1.218 | 1.710 | -0.492 |
| N2 | Nitrogen diatomic | 1.218 | 1.710 | -0.492 |
| CH4 | Methane | 1.987 | 2.448 | -0.461 |
| CH4 | Methane | 1.987 | 2.448 | -0.461 |
| HF | Hydrogen fluoride | 0.377 | 0.800 | -0.423 |
| GeH4 | Germane | 4.409 | 4.770 | -0.361 |
| GeH4 | Germane | 4.409 | 4.770 | -0.361 |
| H2 | Hydrogen diatomic | 0.450 | 0.787 | -0.338 |
| Ne | Neon atom | 0.072 | 0.381 | -0.309 |
| H2+ | Hydrogen cation | 0.346 | 0.469 | -0.123 |
| N2 | Nitrogen diatomic | 1.721 | 1.710 | 0.011 |
| C10H8 | Azulene | 16.956 | 15.520 | 1.436 |
| CaO | Calcium monoxide | 7.194 | 2.841 | 4.354 |