|
III.G.11. |
Comparison of polarizabilities for TPSSh/6-31G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.259 | ||
| C60 | Buckminsterfullerene | 70.410 | 79.000 | -8.590 |
| NaLi | lithium sodium | 34.505 | 39.999 | -5.494 |
| SiH3Cl | chlorosilane | 4.486 | 9.113 | -4.627 |
| ClF3 | Chlorine trifluoride | 3.100 | 7.483 | -4.383 |
| ClF3 | Chlorine trifluoride | 3.612 | 7.483 | -3.872 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.238 | 17.886 | -3.648 |
| CSe2 | Carbon diselenide | 8.338 | 11.269 | -2.932 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.830 | 15.610 | -2.780 |
| AsCl3 | Arsenous trichloride | 8.623 | 11.370 | -2.747 |
| BCl3 | Borane, trichloro- | 6.018 | 8.700 | -2.682 |
| CS2 | Carbon disulfide | 6.215 | 8.749 | -2.534 |
| C10H8 | naphthalene | 14.885 | 17.400 | -2.515 |
| CCl4 | Carbon tetrachloride | 7.512 | 10.002 | -2.490 |
| As4 | Arsenic tetramer | 14.831 | 17.293 | -2.462 |
| C10H22 | Decane | 16.713 | 19.100 | -2.387 |
| C9H20 | Nonane | 15.020 | 17.370 | -2.350 |
| HCCCl | Chloroacetylene | 3.750 | 6.070 | -2.319 |
| CH2Cl2 | Methylene chloride | 4.409 | 6.659 | -2.251 |
| CH2Br2 | dibromomethane | 6.447 | 8.680 | -2.233 |
| CHCl3 | Chloroform | 5.934 | 8.129 | -2.195 |
| C6H5CHO | benzaldehyde | 10.614 | 12.800 | -2.186 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.220 | 8.401 | -2.180 |
| Si2H6 | disilane | 7.357 | 9.410 | -2.052 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.705 | 13.729 | -2.024 |
| BeH2 | beryllium dihydride | 2.317 | 4.340 | -2.023 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.981 | 8.000 | -2.019 |
| Cl2 | Chlorine diatomic | 2.692 | 4.610 | -1.918 |
| C6H12 | hex-1-ene | 9.788 | 11.650 | -1.862 |
| CH3SCH3 | Dimethyl sulfide | 5.730 | 7.550 | -1.820 |
| C4H5N | Pyrrole | 6.153 | 7.940 | -1.787 |
| C2H4S | Thiirane | 5.124 | 6.910 | -1.786 |
| C2H6O2S | Dimethyl sulfone | 6.624 | 8.401 | -1.777 |
| C6H6 | Benzene | 8.207 | 9.959 | -1.753 |
| P | Phosphorus atom | 1.882 | 3.630 | -1.748 |
| CH3CH2SH | ethanethiol | 5.644 | 7.380 | -1.736 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.768 | 6.499 | -1.732 |
| Br2 | Bromine diatomic | 4.714 | 6.431 | -1.717 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.792 | 6.499 | -1.708 |
| H2Se | Hydrogen selenide | 3.066 | 4.770 | -1.704 |
| CH3CH2SH | ethanethiol | 5.681 | 7.380 | -1.698 |
| CF2Cl2 | difluorodichloromethane | 4.684 | 6.370 | -1.686 |
| CHCCH2CH3 | 1-Butyne | 5.747 | 7.410 | -1.663 |
| BrCN | Cyanogen bromide | 4.172 | 5.824 | -1.652 |
| C4H4O | Furan | 5.585 | 7.230 | -1.645 |
| CH2ClCH2OH | 2-Chloroethanol | 5.240 | 6.880 | -1.640 |
| CH3CH2CH2CN | Butanenitrile | 6.770 | 8.400 | -1.630 |
| C5H10O | 3-Pentanone | 8.310 | 9.930 | -1.620 |
| CH3Br | methyl bromide | 3.993 | 5.610 | -1.617 |
| N2O4 | Dinitrogen tetroxide | 4.936 | 6.495 | -1.559 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.141 | 7.700 | -1.558 |
| C2H5Br | Ethyl bromide | 5.730 | 7.280 | -1.550 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.423 | 7.969 | -1.546 |
| C5H8O | Cyclopentanone | 7.716 | 9.250 | -1.533 |
| C4H10O | Methyl propyl ether | 7.328 | 8.860 | -1.532 |
| AsH3 | Arsine | 3.938 | 5.468 | -1.530 |
| C3H4N2 | 1H-Imidazole | 5.590 | 7.090 | -1.500 |
| CH3CCH | propyne | 4.060 | 5.550 | -1.490 |
| CH2CHCHO | Acrolein | 4.921 | 6.379 | -1.458 |
| H2S | Hydrogen sulfide | 2.200 | 3.631 | -1.431 |
| H2S | Hydrogen sulfide | 2.201 | 3.631 | -1.429 |
| C4H2 | Diacetylene | 5.383 | 6.811 | -1.427 |
| SiH4 | Silane | 3.362 | 4.777 | -1.415 |
| SiH4 | Silane | 3.365 | 4.777 | -1.413 |
| OCS | Carbonyl sulfide | 3.681 | 5.090 | -1.409 |
| HBr | hydrogen bromide | 2.216 | 3.616 | -1.400 |
| CH2CHCH2CH3 | 1-Butene | 6.435 | 7.830 | -1.395 |
| CH3Cl | Methyl chloride | 3.024 | 4.416 | -1.392 |
| CH3Cl | Methyl chloride | 3.025 | 4.416 | -1.391 |
| CF3Br | Bromotrifluoromethane | 4.278 | 5.650 | -1.373 |
| C4H10O | Ethoxy ethane | 7.387 | 8.730 | -1.343 |
| CF3Cl | Methane, chlorotrifluoro- | 3.310 | 4.650 | -1.340 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.717 | 8.049 | -1.333 |
| CH2CO | Ketene | 3.080 | 4.400 | -1.320 |
| CH2CHCHO | Acrolein | 5.069 | 6.379 | -1.310 |
| CH3CH2CH2CH3 | Butane | 6.712 | 8.020 | -1.308 |
| C2H2 | Acetylene | 2.194 | 3.487 | -1.293 |
| C4H8O2 | Ethyl acetate | 7.333 | 8.620 | -1.287 |
| HCl | Hydrogen chloride | 1.274 | 2.515 | -1.241 |
| CH2CHCH3 | Propene | 4.761 | 5.990 | -1.229 |
| CH3SH | Methanethiol | 3.964 | 5.186 | -1.223 |
| CH3SH | Methanethiol | 3.966 | 5.186 | -1.220 |
| CH3CH2CHO | Propanal | 5.151 | 6.350 | -1.199 |
| C2H4 | Ethylene | 3.014 | 4.188 | -1.174 |
| HCOOC2H5 | Ethyl formate | 5.717 | 6.880 | -1.164 |
| C3H6 | Cyclopropane | 4.485 | 5.640 | -1.155 |
| PH3 | Phosphine | 3.093 | 4.237 | -1.144 |
| PH3 | Phosphine | 3.095 | 4.237 | -1.142 |
| C2H5CN | ethyl cyanide | 5.106 | 6.240 | -1.134 |
| N2H4 | Hydrazine | 2.339 | 3.460 | -1.122 |
| CH3COCH3 | Acetone | 5.150 | 6.270 | -1.120 |
| O3 | Ozone | 1.963 | 3.079 | -1.116 |
| SeF6 | Selenium hexafluoride | 4.204 | 5.320 | -1.116 |
| CH3OCH3 | Dimethyl ether | 4.050 | 5.160 | -1.109 |
| CH2CCH2 | allene | 4.590 | 5.690 | -1.100 |
| CH3CH2OH | Ethanol | 4.021 | 5.112 | -1.091 |
| C2N2 | Cyanogen | 3.933 | 5.015 | -1.081 |
| C3H6O3 | 1,3,5-Trioxane | 5.944 | 7.020 | -1.076 |
| C3H7OH | 1-Propanol | 5.596 | 6.670 | -1.074 |
| CH3NO2 | Methane, nitro- | 3.769 | 4.800 | -1.030 |
| CF3CHF2 | pentafluoroethane | 3.607 | 4.623 | -1.016 |
| SO2 | Sulfur dioxide | 2.903 | 3.882 | -0.980 |
| C2H4O | Ethylene oxide | 3.457 | 4.431 | -0.973 |
| B2H6 | Diborane | 4.207 | 5.115 | -0.909 |
| NO2 | Nitrogen dioxide | 2.002 | 2.910 | -0.908 |
| NO2 | Nitrogen dioxide | 2.003 | 2.910 | -0.908 |
| B2H6 | Diborane | 4.208 | 5.115 | -0.907 |
| SO3 | Sulfur trioxide | 3.419 | 4.297 | -0.878 |
| SF6 | Sulfur Hexafluoride | 3.627 | 4.490 | -0.863 |
| HCOOH | Formic acid | 2.468 | 3.319 | -0.851 |
| HCOOH | Formic acid | 2.469 | 3.319 | -0.851 |
| N2O | Nitrous oxide | 2.151 | 2.998 | -0.847 |
| N2O | Nitrous oxide | 2.151 | 2.998 | -0.847 |
| CH3NH2 | methyl amine | 2.916 | 3.754 | -0.838 |
| CH3NH2 | methyl amine | 2.916 | 3.754 | -0.837 |
| C3H8 | Propane | 5.097 | 5.921 | -0.825 |
| C3H8 | Propane | 5.097 | 5.921 | -0.824 |
| HCN | Hydrogen cyanide | 1.776 | 2.593 | -0.817 |
| HCN | Hydrogen cyanide | 1.776 | 2.593 | -0.817 |
| NH3 | Ammonia | 1.287 | 2.103 | -0.816 |
| NH3 | Ammonia | 1.288 | 2.103 | -0.815 |
| CH3OH | Methyl alcohol | 2.401 | 3.210 | -0.808 |
| CH3OH | Methyl alcohol | 2.402 | 3.210 | -0.808 |
| CH3CN | Acetonitrile | 3.480 | 4.280 | -0.799 |
| HCOOH | Formic acid | 2.523 | 3.319 | -0.796 |
| H2CO | Formaldehyde | 1.985 | 2.770 | -0.785 |
| CHF3 | Methane, trifluoro- | 2.029 | 2.801 | -0.771 |
| NF3 | Nitrogen trifluoride | 2.039 | 2.810 | -0.771 |
| CH2F2 | Methane, difluoro- | 1.997 | 2.761 | -0.763 |
| GeF4 | Germanium tetrafluoride | 3.292 | 4.050 | -0.758 |
| C3F6 | hexafluoropropene | 5.095 | 5.838 | -0.743 |
| C2H6 | Ethane | 3.500 | 4.226 | -0.726 |
| C2H6 | Ethane | 3.500 | 4.226 | -0.726 |
| H2O | Water | 0.802 | 1.501 | -0.699 |
| H2O | Water | 0.802 | 1.501 | -0.699 |
| CH3CHO | Acetaldehyde | 3.608 | 4.278 | -0.671 |
| CO2 | Carbon dioxide | 1.876 | 2.507 | -0.631 |
| PF5 | Phosphorus pentafluoride | 3.034 | 3.650 | -0.615 |
| CH3F | Methyl fluoride | 1.957 | 2.540 | -0.583 |
| CH3F | Methyl fluoride | 1.957 | 2.540 | -0.583 |
| GeH4 | Germane | 4.187 | 4.770 | -0.583 |
| GeH4 | Germane | 4.188 | 4.770 | -0.582 |
| NO | Nitric oxide | 1.140 | 1.698 | -0.558 |
| CH4 | Methane | 1.899 | 2.448 | -0.549 |
| CH4 | Methane | 1.899 | 2.448 | -0.549 |
| CO | Carbon monoxide | 1.427 | 1.953 | -0.526 |
| O2 | Oxygen diatomic | 1.045 | 1.562 | -0.517 |
| O2 | Oxygen diatomic | 1.045 | 1.562 | -0.516 |
| N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
| N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
| H2 | Hydrogen diatomic | 0.384 | 0.787 | -0.404 |
| F2 | Fluorine diatomic | 0.787 | 1.160 | -0.373 |
| HF | Hydrogen fluoride | 0.433 | 0.800 | -0.367 |
| Ne | Neon atom | 0.184 | 0.381 | -0.197 |
| H2+ | Hydrogen cation | 0.319 | 0.469 | -0.151 |
| N2 | Nitrogen diatomic | 1.611 | 1.710 | -0.099 |
| C10H8 | Azulene | 16.273 | 15.520 | 0.753 |
| CaO | Calcium monoxide | 12.740 | 2.841 | 9.899 |
| K | Potassium atom | 57.692 | 43.400 | 14.292 |