|
III.G.11. |
Comparison of polarizabilities for mPW1PW91/cc-pVDZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.311 | ||
| C60 | Buckminsterfullerene | 71.644 | 79.000 | -7.356 |
| NaLi | lithium sodium | 34.100 | 39.999 | -5.900 |
| NaLi | lithium sodium | 34.100 | 39.999 | -5.900 |
| ClF3 | Chlorine trifluoride | 2.828 | 7.483 | -4.655 |
| SiH3Cl | chlorosilane | 4.979 | 9.113 | -4.135 |
| ClF3 | Chlorine trifluoride | 3.364 | 7.483 | -4.119 |
| PBr3 | Phosphorus tribromide | 10.503 | 14.380 | -3.876 |
| C6H5Br | bromobenzene | 11.000 | 14.700 | -3.700 |
| CHBr3 | bromoform | 8.255 | 11.840 | -3.585 |
| C16H10 | Pyrene | 26.161 | 29.720 | -3.559 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.445 | 10.000 | -3.555 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.504 | 10.000 | -3.496 |
| CSe2 | Carbon diselenide | 7.956 | 11.269 | -3.313 |
| GeCl4 | Germanium Tetrachloride | 9.300 | 12.490 | -3.190 |
| AsCl3 | Arsenous trichloride | 8.280 | 11.370 | -3.090 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.847 | 17.886 | -3.039 |
| C14H10 | Anthracene | 23.730 | 26.700 | -2.970 |
| BBr3 | Boron tribromide | 8.518 | 11.351 | -2.833 |
| BCl3 | Borane, trichloro- | 5.897 | 8.700 | -2.803 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 7.478 | 10.260 | -2.782 |
| CH2Br2 | dibromomethane | 5.899 | 8.680 | -2.781 |
| CH2Br2 | dibromomethane | 5.899 | 8.680 | -2.781 |
| CS2 | Carbon disulfide | 5.993 | 8.749 | -2.756 |
| CCl3CHO | trichloroacetaldehyde | 7.768 | 10.500 | -2.732 |
| Cl2CS | Thiophosgene | 6.845 | 9.573 | -2.728 |
| CCl4 | Carbon tetrachloride | 7.318 | 10.002 | -2.684 |
| As4 | Arsenic tetramer | 14.882 | 17.293 | -2.411 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.475 | 8.881 | -2.406 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.017 | 8.401 | -2.384 |
| CHCl3 | Chloroform | 5.796 | 8.129 | -2.333 |
| CH2Cl2 | Methylene chloride | 4.346 | 6.659 | -2.314 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.298 | 15.610 | -2.312 |
| C2H3Br | vinyl bromide | 5.287 | 7.590 | -2.303 |
| Br2 | Bromine diatomic | 4.155 | 6.431 | -2.276 |
| Br2 | Bromine diatomic | 4.155 | 6.431 | -2.276 |
| CH3CHBrCH3 | i-propyl bromide | 7.342 | 9.600 | -2.258 |
| CHFCl2 | fluorodichloromethane | 4.412 | 6.611 | -2.198 |
| HCCCl | Chloroacetylene | 3.883 | 6.070 | -2.187 |
| C10H8 | naphthalene | 15.303 | 17.400 | -2.096 |
| C10H8 | naphthalene | 15.303 | 17.400 | -2.096 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.977 | 8.000 | -2.023 |
| N2O4 | Dinitrogen tetroxide | 4.480 | 6.495 | -2.015 |
| C6H5OCH3 | Anisole | 11.093 | 13.100 | -2.007 |
| C6H5CHO | benzaldehyde | 10.796 | 12.800 | -2.005 |
| C24H12 | Coronene | 40.532 | 42.499 | -1.968 |
| CF2Cl2 | difluorodichloromethane | 4.403 | 6.370 | -1.967 |
| Cl2 | Chlorine diatomic | 2.644 | 4.610 | -1.966 |
| BrCN | Cyanogen bromide | 3.869 | 5.824 | -1.955 |
| BrCN | Cyanogen bromide | 3.869 | 5.824 | -1.955 |
| C9H20 | Nonane | 15.468 | 17.370 | -1.902 |
| C10H22 | Decane | 17.199 | 19.100 | -1.901 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.843 | 13.729 | -1.886 |
| H2Se | Hydrogen selenide | 2.892 | 4.770 | -1.878 |
| H2Se | Hydrogen selenide | 2.892 | 4.770 | -1.878 |
| C6H15N | triethylamine | 11.508 | 13.380 | -1.871 |
| CH3Br | methyl bromide | 3.742 | 5.610 | -1.868 |
| CH3Br | methyl bromide | 3.742 | 5.610 | -1.868 |
| CF3Br | Bromotrifluoromethane | 3.786 | 5.650 | -1.865 |
| CF3Br | Bromotrifluoromethane | 3.786 | 5.650 | -1.865 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.712 | 6.499 | -1.787 |
| C6H5CHCH2 | Styrene | 12.625 | 14.409 | -1.785 |
| C2H4S | Thiirane | 5.131 | 6.910 | -1.778 |
| BeH2 | beryllium dihydride | 2.571 | 4.340 | -1.770 |
| CH3CH2CH2Br | n-propyl bromide | 7.308 | 9.070 | -1.762 |
| CH3SCH3 | Dimethyl sulfide | 5.796 | 7.550 | -1.754 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.755 | 6.499 | -1.745 |
| C2H6O2S | Dimethyl sulfone | 6.665 | 8.401 | -1.735 |
| C3F8 | perfluoropropane | 4.790 | 6.525 | -1.735 |
| C6H5Cl | chlorobenzene | 10.140 | 11.861 | -1.721 |
| P | Phosphorus atom | 1.911 | 3.630 | -1.719 |
| C2H5Br | Ethyl bromide | 5.562 | 7.280 | -1.719 |
| C2H5Br | Ethyl bromide | 5.562 | 7.280 | -1.719 |
| C6H4O2 | parabenzoquinone | 9.511 | 11.229 | -1.719 |
| HBr | hydrogen bromide | 1.910 | 3.616 | -1.705 |
| HBr | hydrogen bromide | 1.910 | 3.616 | -1.705 |
| C6H5OH | phenol | 9.206 | 10.909 | -1.704 |
| C6H5F | Fluorobenzene | 8.513 | 10.200 | -1.687 |
| CH3CH2SH | ethanethiol | 5.721 | 7.380 | -1.659 |
| CH2ClCH2OH | 2-Chloroethanol | 5.231 | 6.880 | -1.649 |
| CH3CH2SH | ethanethiol | 5.769 | 7.380 | -1.610 |
| CF3Cl | Methane, chlorotrifluoro- | 3.040 | 4.650 | -1.610 |
| C2H8N2 | Ethylenediamine | 5.632 | 7.200 | -1.569 |
| OCS | Carbonyl sulfide | 3.526 | 5.090 | -1.564 |
| C3H8O2 | Methane, dimethoxy- | 6.146 | 7.700 | -1.553 |
| C4H5N | Pyrrole | 6.392 | 7.940 | -1.547 |
| C6H12 | Cyclohexane | 9.459 | 11.000 | -1.540 |
| C6H12 | hex-1-ene | 10.128 | 11.650 | -1.522 |
| CH3CH2CH2CN | Butanenitrile | 6.882 | 8.400 | -1.518 |
| C6H10O | cyclohexanone | 9.550 | 11.061 | -1.511 |
| C8H18 | Octane | 13.747 | 15.239 | -1.492 |
| C4H4O | Furan | 5.757 | 7.230 | -1.473 |
| SeF6 | Selenium hexafluoride | 3.851 | 5.320 | -1.469 |
| C5H10O | 3-Pentanone | 8.463 | 9.930 | -1.467 |
| CH2FCl | fluorochloromethane | 3.075 | 4.509 | -1.434 |
| C6H6 | Benzene | 8.527 | 9.959 | -1.433 |
| C6H5CH3 | toluene | 10.430 | 11.861 | -1.431 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.548 | 7.969 | -1.422 |
| CHCCH2CH3 | 1-Butyne | 5.992 | 7.410 | -1.418 |
| H2S | Hydrogen sulfide | 2.220 | 3.631 | -1.411 |
| H2S | Hydrogen sulfide | 2.220 | 3.631 | -1.410 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.293 | 7.700 | -1.407 |
| C5H8O | Cyclopentanone | 7.850 | 9.250 | -1.400 |
| C4H6O2 | 2,3-Butanedione | 6.801 | 8.201 | -1.399 |
| C3H7OC3H7 | di-n-propyl ether | 10.829 | 12.219 | -1.391 |
| CH3Cl | Methyl chloride | 3.036 | 4.416 | -1.380 |
| CH3Cl | Methyl chloride | 3.036 | 4.416 | -1.380 |
| C3H4N2 | 1H-Imidazole | 5.712 | 7.090 | -1.378 |
| C2F6 | hexafluoroethane | 3.297 | 4.668 | -1.371 |
| C4H10O | Methyl propyl ether | 7.500 | 8.860 | -1.360 |
| AsH3 | Arsine | 4.109 | 5.468 | -1.359 |
| AsH3 | Arsine | 4.109 | 5.468 | -1.359 |
| CH3CH2COOH | Propanoic Acid | 5.602 | 6.960 | -1.358 |
| CHF2Cl | difluorochloromethane | 3.084 | 4.440 | -1.356 |
| CH2CHCHO | Acrolein | 5.029 | 6.379 | -1.350 |
| CH3COCH2CH3 | 2-Butanone | 6.845 | 8.190 | -1.345 |
| Cl | Chlorine atom | 0.836 | 2.180 | -1.344 |
| Cl | Chlorine atom | 0.836 | 2.180 | -1.344 |
| C7H16 | heptane | 12.029 | 13.371 | -1.342 |
| C5H11N | Piperidine | 8.980 | 10.320 | -1.340 |
| C3H7NO | dimethylformamide | 6.475 | 7.809 | -1.335 |
| C3H7NO | dimethylformamide | 6.475 | 7.809 | -1.335 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.316 | 9.650 | -1.334 |
| O3 | Ozone | 1.771 | 3.079 | -1.309 |
| CF3CHF2 | pentafluoroethane | 3.320 | 4.623 | -1.303 |
| C3H7OC3H7 | di-n-propyl ether | 10.933 | 12.219 | -1.287 |
| C3H7ONO | Propyl nitrite | 7.215 | 8.500 | -1.285 |
| CH3CCH | propyne | 4.266 | 5.550 | -1.284 |
| C5H11N | Piperidine | 9.059 | 10.320 | -1.261 |
| C5H10 | Cyclopentane | 7.910 | 9.170 | -1.259 |
| CH2CO | Ketene | 3.150 | 4.400 | -1.249 |
| SF6 | Sulfur Hexafluoride | 3.249 | 4.490 | -1.241 |
| SF6 | Sulfur Hexafluoride | 3.249 | 4.490 | -1.241 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.408 | 9.650 | -1.241 |
| C4H8O2 | Ethyl acetate | 7.379 | 8.620 | -1.241 |
| C10H16 | adamantane | 14.693 | 15.930 | -1.236 |
| HCl | Hydrogen chloride | 1.283 | 2.515 | -1.232 |
| HCl | Hydrogen chloride | 1.283 | 2.515 | -1.232 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.833 | 8.049 | -1.217 |
| C3H7ONO | Propyl nitrite | 7.290 | 8.500 | -1.210 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.344 | 4.549 | -1.205 |
| CH2CHCHO | Acrolein | 5.175 | 6.379 | -1.205 |
| CH2CHCHO | Acrolein | 5.175 | 6.379 | -1.204 |
| CH3SH | Methanethiol | 3.988 | 5.186 | -1.199 |
| CH3SH | Methanethiol | 3.988 | 5.186 | -1.198 |
| C4H10O | 1-Butanol | 7.393 | 8.570 | -1.176 |
| SO2 | Sulfur dioxide | 2.716 | 3.882 | -1.167 |
| C4H10O | Ethoxy ethane | 7.564 | 8.730 | -1.166 |
| N2H4 | Hydrazine | 2.305 | 3.460 | -1.156 |
| HCOOC2H5 | Ethyl formate | 5.732 | 6.880 | -1.148 |
| CH3NO2 | Methane, nitro- | 3.661 | 4.800 | -1.139 |
| C2N2 | Cyanogen | 3.876 | 5.015 | -1.138 |
| CH3NO2 | Methane, nitro- | 3.661 | 4.800 | -1.138 |
| CH2CHCH2CH3 | 1-Butene | 6.693 | 7.830 | -1.137 |
| CH2CHCH2CH3 | 1-Butene | 6.693 | 7.830 | -1.137 |
| C6H5CN | phenyl cyanide | 10.859 | 11.981 | -1.121 |
| CH3CH2CH2CH3 | Butane | 6.899 | 8.020 | -1.121 |
| C3H6O3 | 1,3,5-Trioxane | 5.907 | 7.020 | -1.113 |
| CH3CH2CHO | Propanal | 5.245 | 6.350 | -1.104 |
| C2H2 | Acetylene | 2.388 | 3.487 | -1.098 |
| C3H5Cl | 1-Propene, 3-chloro- | 6.304 | 7.400 | -1.096 |
| C3F6 | hexafluoropropene | 4.747 | 5.838 | -1.092 |
| SO3 | Sulfur trioxide | 3.211 | 4.297 | -1.087 |
| C4H2 | Diacetylene | 5.730 | 6.811 | -1.080 |
| C4H2 | Diacetylene | 5.730 | 6.811 | -1.080 |
| Ar | Argon atom | 0.585 | 1.664 | -1.080 |
| F2SO | Thionyl Fluoride | 2.851 | 3.927 | -1.076 |
| C12H10 | biphenyl | 18.568 | 19.640 | -1.073 |
| CH3CH2CH2CH3 | Butane | 6.948 | 8.020 | -1.072 |
| CHONH2 | formamide | 3.009 | 4.080 | -1.071 |
| CHONH2 | formamide | 3.009 | 4.080 | -1.071 |
| GeF4 | Germanium tetrafluoride | 2.980 | 4.050 | -1.070 |
| CH3CH(CH3)CH3 | Isobutane | 6.940 | 8.009 | -1.069 |
| GeF4 | Germanium tetrafluoride | 2.981 | 4.050 | -1.068 |
| NF3 | Nitrogen trifluoride | 1.743 | 2.810 | -1.067 |
| Si2H6 | disilane | 8.345 | 9.410 | -1.065 |
| C2H5CN | ethyl cyanide | 5.179 | 6.240 | -1.061 |
| NO2 | Nitrogen dioxide | 1.857 | 2.910 | -1.053 |
| NO2 | Nitrogen dioxide | 1.857 | 2.910 | -1.053 |
| CH3OCH3 | Dimethyl ether | 4.121 | 5.160 | -1.039 |
| CH3COCH3 | Acetone | 5.241 | 6.270 | -1.028 |
| CH3CH2OH | Ethanol | 4.085 | 5.112 | -1.028 |
| CH2CHCH3 | Propene | 4.968 | 5.990 | -1.022 |
| C3H6 | Cyclopropane | 4.627 | 5.640 | -1.013 |
| C2H4 | Ethylene | 3.182 | 4.188 | -1.006 |
| C2H4 | Ethylene | 3.182 | 4.188 | -1.006 |
| N2O | Nitrous oxide | 2.017 | 2.998 | -0.981 |
| C2H4O | Ethylene oxide | 3.469 | 4.431 | -0.962 |
| N2O | Nitrous oxide | 2.037 | 2.998 | -0.961 |
| C3H7OH | 1-Propanol | 5.715 | 6.670 | -0.954 |
| CHF3 | Methane, trifluoro- | 1.853 | 2.801 | -0.947 |
| C3H7OH | 1-Propanol | 5.724 | 6.670 | -0.946 |
| C6F6 | hexafluorobenzene | 8.674 | 9.580 | -0.906 |
| HCOOH | Formic acid | 2.417 | 3.319 | -0.902 |
| HCOOH | Formic acid | 2.417 | 3.319 | -0.902 |
| CH2F2 | Methane, difluoro- | 1.879 | 2.761 | -0.881 |
| CH2CCH2 | allene | 4.814 | 5.690 | -0.876 |
| HCOOH | Formic acid | 2.456 | 3.319 | -0.864 |
| PF5 | Phosphorus pentafluoride | 2.822 | 3.650 | -0.828 |
| CH3OH | Methyl alcohol | 2.402 | 3.210 | -0.807 |
| CH3OH | Methyl alcohol | 2.403 | 3.210 | -0.807 |
| CH3NH2 | methyl amine | 2.949 | 3.754 | -0.804 |
| CH3NH2 | methyl amine | 2.950 | 3.754 | -0.804 |
| CH3NH2 | methyl amine | 2.950 | 3.754 | -0.804 |
| NH3 | Ammonia | 1.304 | 2.103 | -0.799 |
| NH3 | Ammonia | 1.304 | 2.103 | -0.798 |
| H2CO | Formaldehyde | 1.978 | 2.770 | -0.791 |
| H2CO | Formaldehyde | 1.979 | 2.770 | -0.791 |
| PH3 | Phosphine | 3.459 | 4.237 | -0.778 |
| PH3 | Phosphine | 3.460 | 4.237 | -0.776 |
| SiH4 | Silane | 4.010 | 4.777 | -0.768 |
| SiH4 | Silane | 4.010 | 4.777 | -0.767 |
| HCN | Hydrogen cyanide | 1.832 | 2.593 | -0.761 |
| HCN | Hydrogen cyanide | 1.834 | 2.593 | -0.759 |
| CH3CN | Acetonitrile | 3.524 | 4.280 | -0.755 |
| B | Boron atom | 2.297 | 3.030 | -0.733 |
| O2 | Oxygen diatomic | 0.843 | 1.562 | -0.719 |
| H2O | Water | 0.785 | 1.501 | -0.716 |
| H2O | Water | 0.785 | 1.501 | -0.716 |
| CO2 | Carbon dioxide | 1.797 | 2.507 | -0.710 |
| CO2 | Carbon dioxide | 1.797 | 2.507 | -0.710 |
| C | Carbon atom | 1.075 | 1.760 | -0.685 |
| C | Carbon atom | 1.075 | 1.760 | -0.685 |
| C2H6 | Ethane | 3.551 | 4.226 | -0.675 |
| C3H2N2 | Malononitrile | 5.145 | 5.790 | -0.645 |
| NO | Nitric oxide | 1.054 | 1.698 | -0.645 |
| NO | Nitric oxide | 1.054 | 1.698 | -0.645 |
| O2 | Oxygen diatomic | 0.918 | 1.562 | -0.644 |
| O2 | Oxygen diatomic | 0.918 | 1.562 | -0.644 |
| C3H8 | Propane | 5.282 | 5.921 | -0.640 |
| C3H8 | Propane | 5.282 | 5.921 | -0.639 |
| N | Nitrogen atom | 0.474 | 1.100 | -0.626 |
| CH3F | Methyl fluoride | 1.916 | 2.540 | -0.623 |
| CH3F | Methyl fluoride | 1.917 | 2.540 | -0.623 |
| CH3CHO | Acetaldehyde | 3.667 | 4.278 | -0.611 |
| CH3CHO | Acetaldehyde | 3.668 | 4.278 | -0.610 |
| C2H6 | Ethane | 3.617 | 4.226 | -0.609 |
| C2H6 | Ethane | 3.618 | 4.226 | -0.608 |
| FCN | Cyanogen fluoride | 1.946 | 2.550 | -0.604 |
| C2H5F | fluoroethane | 3.560 | 4.164 | -0.604 |
| H | Hydrogen atom | 0.095 | 0.667 | -0.572 |
| H | Hydrogen atom | 0.095 | 0.667 | -0.572 |
| F2 | Fluorine diatomic | 0.617 | 1.160 | -0.543 |
| B2H6 | Diborane | 4.573 | 5.115 | -0.542 |
| B2H6 | Diborane | 4.573 | 5.115 | -0.542 |
| N | Nitrogen atom | 0.577 | 1.100 | -0.523 |
| CO | Carbon monoxide | 1.436 | 1.953 | -0.517 |
| CH4 | Methane | 1.960 | 2.448 | -0.488 |
| CH4 | Methane | 1.961 | 2.448 | -0.487 |
| N2 | Nitrogen diatomic | 1.223 | 1.710 | -0.487 |
| N2 | Nitrogen diatomic | 1.223 | 1.710 | -0.487 |
| N2 | Nitrogen diatomic | 1.223 | 1.710 | -0.487 |
| HF | Hydrogen fluoride | 0.371 | 0.800 | -0.429 |
| F | Fluorine atom | 0.138 | 0.557 | -0.419 |
| F | Fluorine atom | 0.138 | 0.557 | -0.419 |
| GeH4 | Germane | 4.386 | 4.770 | -0.384 |
| GeH4 | Germane | 4.388 | 4.770 | -0.382 |
| CO | Carbon monoxide | 1.572 | 1.953 | -0.381 |
| HD | Deuterium hydride | 0.446 | 0.791 | -0.344 |
| H2 | Hydrogen diatomic | 0.446 | 0.787 | -0.341 |
| D2 | Deuterium diatomic | 0.446 | 0.783 | -0.337 |
| Ne | Neon atom | 0.073 | 0.381 | -0.308 |
| Ne | Neon atom | 0.073 | 0.381 | -0.308 |
| He | Helium atom | 0.046 | 0.208 | -0.162 |
| H2+ | Hydrogen cation | 0.339 | 0.469 | -0.131 |
| H2+ | Hydrogen cation | 0.339 | 0.469 | -0.131 |
| B3N3H6 | borazine | 7.970 | 8.000 | -0.031 |
| N2 | Nitrogen diatomic | 1.992 | 1.710 | 0.282 |
| Be | Beryllium atom | 6.292 | 5.600 | 0.692 |
| Be | Beryllium atom | 6.292 | 5.600 | 0.692 |
| C10H8 | Azulene | 16.767 | 15.520 | 1.247 |
| CaO | Calcium monoxide | 6.299 | 2.841 | 3.458 |