|
III.G.11. |
Comparison of polarizabilities for B2PLYP/TZVP
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.962 | ||
| NaLi | lithium sodium | 26.160 | 39.999 | -13.839 |
| K | Potassium atom | 34.937 | 43.400 | -8.463 |
| SiH3Cl | chlorosilane | 4.916 | 9.113 | -4.197 |
| ClF3 | Chlorine trifluoride | 3.422 | 7.483 | -4.061 |
| ClF3 | Chlorine trifluoride | 4.015 | 7.483 | -3.469 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.452 | 17.886 | -3.434 |
| N2 | Nitrogen diatomic | -1.120 | 1.710 | -2.830 |
| AsCl3 | Arsenous trichloride | 8.645 | 11.370 | -2.725 |
| BCl3 | Borane, trichloro- | 6.407 | 8.700 | -2.293 |
| CSe2 | Carbon diselenide | 9.062 | 11.269 | -2.208 |
| CH2Br2 | dibromomethane | 6.542 | 8.680 | -2.139 |
| CCl4 | Carbon tetrachloride | 7.918 | 10.002 | -2.085 |
| Br2 | Bromine diatomic | 4.409 | 6.431 | -2.022 |
| CS2 | Carbon disulfide | 6.748 | 8.749 | -2.001 |
| CH2Cl2 | Methylene chloride | 4.708 | 6.659 | -1.951 |
| Cl2 | Chlorine diatomic | 2.714 | 4.610 | -1.896 |
| As4 | Arsenic tetramer | 15.428 | 17.293 | -1.865 |
| HCCCl | Chloroacetylene | 4.217 | 6.070 | -1.853 |
| CHCl3 | Chloroform | 6.285 | 8.129 | -1.845 |
| P | Phosphorus atom | 1.804 | 3.630 | -1.826 |
| H2Se | Hydrogen selenide | 3.055 | 4.770 | -1.715 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.710 | 8.401 | -1.690 |
| HBr | hydrogen bromide | 2.031 | 3.616 | -1.585 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.071 | 15.610 | -1.539 |
| CH3Br | methyl bromide | 4.099 | 5.610 | -1.511 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.514 | 8.000 | -1.486 |
| BrCN | Cyanogen bromide | 4.381 | 5.824 | -1.442 |
| CF2Cl2 | difluorodichloromethane | 4.997 | 6.370 | -1.373 |
| CH3SCH3 | Dimethyl sulfide | 6.190 | 7.550 | -1.360 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.146 | 6.499 | -1.354 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.174 | 6.499 | -1.325 |
| H2S | Hydrogen sulfide | 2.306 | 3.631 | -1.324 |
| H2S | Hydrogen sulfide | 2.307 | 3.631 | -1.324 |
| C2H4S | Thiirane | 5.652 | 6.910 | -1.258 |
| AsH3 | Arsine | 4.210 | 5.468 | -1.258 |
| CH3CH2SH | ethanethiol | 6.152 | 7.380 | -1.228 |
| CF3Br | Bromotrifluoromethane | 4.437 | 5.650 | -1.213 |
| Si2H6 | disilane | 8.211 | 9.410 | -1.198 |
| C2H5Br | Ethyl bromide | 6.097 | 7.280 | -1.183 |
| HCl | Hydrogen chloride | 1.340 | 2.515 | -1.174 |
| HCl | Hydrogen chloride | 1.341 | 2.515 | -1.173 |
| CH2ClCH2OH | 2-Chloroethanol | 5.709 | 6.880 | -1.171 |
| CH3CH2SH | ethanethiol | 6.213 | 7.380 | -1.166 |
| CH3Cl | Methyl chloride | 3.261 | 4.416 | -1.154 |
| CH3Cl | Methyl chloride | 3.263 | 4.416 | -1.153 |
| C9H20 | Nonane | 16.250 | 17.370 | -1.120 |
| CF3Cl | Methane, chlorotrifluoro- | 3.570 | 4.650 | -1.080 |
| C10H22 | Decane | 18.045 | 19.100 | -1.055 |
| CH3CH2CH2CN | Butanenitrile | 7.350 | 8.400 | -1.050 |
| C2H6O2S | Dimethyl sulfone | 7.361 | 8.401 | -1.039 |
| OCS | Carbonyl sulfide | 4.067 | 5.090 | -1.023 |
| C6H5CHO | benzaldehyde | 11.800 | 12.800 | -1.000 |
| CHCCH2CH3 | 1-Butyne | 6.415 | 7.410 | -0.995 |
| CH3CCH | propyne | 4.571 | 5.550 | -0.979 |
| CH3SH | Methanethiol | 4.257 | 5.186 | -0.929 |
| CH3SH | Methanethiol | 4.257 | 5.186 | -0.929 |
| O3 | Ozone | 2.150 | 3.079 | -0.929 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.785 | 7.700 | -0.915 |
| SiH4 | Silane | 3.871 | 4.777 | -0.907 |
| SiH4 | Silane | 3.871 | 4.777 | -0.907 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.073 | 7.969 | -0.896 |
| SeF6 | Selenium hexafluoride | 4.427 | 5.320 | -0.892 |
| C4H10O | Methyl propyl ether | 7.985 | 8.860 | -0.875 |
| C6H12 | hex-1-ene | 10.775 | 11.650 | -0.875 |
| C10H8 | naphthalene | 16.534 | 17.400 | -0.866 |
| CH2CHCHO | Acrolein | 5.531 | 6.379 | -0.849 |
| C2H2 | Acetylene | 2.642 | 3.487 | -0.845 |
| C5H10O | 3-Pentanone | 9.087 | 9.930 | -0.843 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.895 | 13.729 | -0.834 |
| C5H8O | Cyclopentanone | 8.417 | 9.250 | -0.833 |
| N2H4 | Hydrazine | 2.640 | 3.460 | -0.820 |
| C2N2 | Cyanogen | 4.209 | 5.015 | -0.806 |
| C4H4O | Furan | 6.427 | 7.230 | -0.803 |
| CH3CH2COOH | Propanoic Acid | 6.173 | 6.960 | -0.787 |
| C4H5N | Pyrrole | 7.155 | 7.940 | -0.785 |
| CH2CO | Ketene | 3.627 | 4.400 | -0.772 |
| GeF4 | Germanium tetrafluoride | 3.299 | 4.050 | -0.751 |
| SF6 | Sulfur Hexafluoride | 3.743 | 4.490 | -0.747 |
| PH3 | Phosphine | 3.503 | 4.237 | -0.733 |
| PH3 | Phosphine | 3.504 | 4.237 | -0.733 |
| CH3OCH3 | Dimethyl ether | 4.435 | 5.160 | -0.725 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.330 | 8.049 | -0.719 |
| CF3CHF2 | pentafluoroethane | 3.911 | 4.623 | -0.712 |
| C4H2 | Diacetylene | 6.106 | 6.811 | -0.704 |
| SO2 | Sulfur dioxide | 3.181 | 3.882 | -0.702 |
| CH3CH2OH | Ethanol | 4.417 | 5.112 | -0.696 |
| C4H10O | 1-Butanol | 7.891 | 8.570 | -0.678 |
| C2H5CN | ethyl cyanide | 5.568 | 6.240 | -0.672 |
| CH2CHCHO | Acrolein | 5.710 | 6.379 | -0.670 |
| C2H4 | Ethylene | 3.520 | 4.188 | -0.668 |
| C4H10O | Ethoxy ethane | 8.072 | 8.730 | -0.658 |
| C3H4N2 | 1H-Imidazole | 6.444 | 7.090 | -0.646 |
| CH3CH2CHO | Propanal | 5.706 | 6.350 | -0.644 |
| B2H6 | Diborane | 4.473 | 5.115 | -0.643 |
| B2H6 | Diborane | 4.473 | 5.115 | -0.642 |
| CH3CH2CH2CH3 | Butane | 7.386 | 8.020 | -0.633 |
| NO2 | Nitrogen dioxide | 2.280 | 2.910 | -0.631 |
| NO2 | Nitrogen dioxide | 2.280 | 2.910 | -0.630 |
| CH2CHCH2CH3 | 1-Butene | 7.200 | 7.830 | -0.630 |
| CH2F2 | Methane, difluoro- | 2.133 | 2.761 | -0.628 |
| C6H6 | Benzene | 9.333 | 9.959 | -0.626 |
| NH3 | Ammonia | 1.483 | 2.103 | -0.619 |
| NH3 | Ammonia | 1.484 | 2.103 | -0.619 |
| C2H4O | Ethylene oxide | 3.815 | 4.431 | -0.616 |
| NF3 | Nitrogen trifluoride | 2.200 | 2.810 | -0.610 |
| C4H8O2 | Ethyl acetate | 8.013 | 8.620 | -0.606 |
| CHONH2 | formamide | 3.480 | 4.080 | -0.600 |
| CHONH2 | formamide | 3.480 | 4.080 | -0.600 |
| CH2CHCH3 | Propene | 5.391 | 5.990 | -0.599 |
| CHF3 | Methane, trifluoro- | 2.203 | 2.801 | -0.598 |
| HCOOC2H5 | Ethyl formate | 6.296 | 6.880 | -0.585 |
| CH3NO2 | Methane, nitro- | 4.218 | 4.800 | -0.582 |
| CH3OH | Methyl alcohol | 2.633 | 3.210 | -0.576 |
| CH3OH | Methyl alcohol | 2.633 | 3.210 | -0.576 |
| H2CO | Formaldehyde | 2.203 | 2.770 | -0.567 |
| H2CO | Formaldehyde | 2.204 | 2.770 | -0.565 |
| HCN | Hydrogen cyanide | 2.029 | 2.593 | -0.564 |
| HCN | Hydrogen cyanide | 2.030 | 2.593 | -0.563 |
| C3H6 | Cyclopropane | 5.081 | 5.640 | -0.559 |
| N2O | Nitrous oxide | 2.440 | 2.998 | -0.558 |
| N2O | Nitrous oxide | 2.441 | 2.998 | -0.557 |
| H2O | Water | 0.944 | 1.501 | -0.557 |
| CH3COCH3 | Acetone | 5.713 | 6.270 | -0.557 |
| H2O | Water | 0.945 | 1.501 | -0.556 |
| C3H7OH | 1-Propanol | 6.133 | 6.670 | -0.537 |
| CH3NH2 | methyl amine | 3.219 | 3.754 | -0.534 |
| CH3NH2 | methyl amine | 3.219 | 3.754 | -0.534 |
| SO3 | Sulfur trioxide | 3.790 | 4.297 | -0.507 |
| HCOOH | Formic acid | 2.816 | 3.319 | -0.503 |
| HCOOH | Formic acid | 2.816 | 3.319 | -0.503 |
| C3H6O3 | 1,3,5-Trioxane | 6.531 | 7.020 | -0.489 |
| PF5 | Phosphorus pentafluoride | 3.169 | 3.650 | -0.481 |
| CH3CN | Acetonitrile | 3.819 | 4.280 | -0.461 |
| HCOOH | Formic acid | 2.869 | 3.319 | -0.451 |
| CH3F | Methyl fluoride | 2.092 | 2.540 | -0.448 |
| CH3F | Methyl fluoride | 2.094 | 2.540 | -0.446 |
| O2 | Oxygen diatomic | 1.136 | 1.562 | -0.426 |
| O2 | Oxygen diatomic | 1.136 | 1.562 | -0.426 |
| NO | Nitric oxide | 1.289 | 1.698 | -0.409 |
| NO | Nitric oxide | 1.289 | 1.698 | -0.409 |
| CH2CCH2 | allene | 5.289 | 5.690 | -0.401 |
| CO2 | Carbon dioxide | 2.126 | 2.507 | -0.381 |
| CO2 | Carbon dioxide | 2.126 | 2.507 | -0.381 |
| C2H6 | Ethane | 3.859 | 4.226 | -0.367 |
| C2H6 | Ethane | 3.860 | 4.226 | -0.367 |
| H2 | Hydrogen diatomic | 0.429 | 0.787 | -0.358 |
| F2 | Fluorine diatomic | 0.808 | 1.160 | -0.352 |
| F2 | Fluorine diatomic | 0.808 | 1.160 | -0.352 |
| CH4 | Methane | 2.102 | 2.448 | -0.346 |
| CH4 | Methane | 2.102 | 2.448 | -0.346 |
| HF | Hydrogen fluoride | 0.472 | 0.800 | -0.328 |
| HF | Hydrogen fluoride | 0.473 | 0.800 | -0.328 |
| C3F6 | hexafluoropropene | 5.536 | 5.838 | -0.303 |
| C3H8 | Propane | 5.628 | 5.921 | -0.293 |
| C3H8 | Propane | 5.630 | 5.921 | -0.292 |
| GeH4 | Germane | 4.495 | 4.770 | -0.275 |
| GeH4 | Germane | 4.496 | 4.770 | -0.274 |
| N2 | Nitrogen diatomic | 1.439 | 1.710 | -0.271 |
| N2 | Nitrogen diatomic | 1.439 | 1.710 | -0.271 |
| N2 | Nitrogen diatomic | 1.439 | 1.710 | -0.271 |
| CO | Carbon monoxide | 1.690 | 1.953 | -0.263 |
| CH3CHO | Acetaldehyde | 4.017 | 4.278 | -0.261 |
| H2+ | Hydrogen cation | 0.324 | 0.469 | -0.146 |
| C24H12 | Coronene | 43.081 | 42.499 | 0.581 |
| C10H8 | Azulene | 18.269 | 15.520 | 2.749 |
| CaO | Calcium monoxide | 9.002 | 2.841 | 6.162 |