|
III.G.11. |
Comparison of polarizabilities for M06-2X/cc-pVDZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.286 | ||
| NaLi | lithium sodium | 30.901 | 39.999 | -9.099 |
| ClF3 | Chlorine trifluoride | 2.734 | 7.483 | -4.749 |
| SiH3Cl | chlorosilane | 4.967 | 9.113 | -4.146 |
| ClF3 | Chlorine trifluoride | 3.343 | 7.483 | -4.141 |
| C16H10 | Pyrene | 25.600 | 29.720 | -4.120 |
| PBr3 | Phosphorus tribromide | 10.290 | 14.380 | -4.090 |
| CSe2 | Carbon diselenide | 7.877 | 11.269 | -3.392 |
| GeCl4 | Germanium Tetrachloride | 9.129 | 12.490 | -3.361 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.682 | 17.886 | -3.204 |
| AsCl3 | Arsenous trichloride | 8.246 | 11.370 | -3.124 |
| BBr3 | Boron tribromide | 8.337 | 11.351 | -3.014 |
| C24H12 | Coronene | 39.489 | 42.499 | -3.010 |
| BCl3 | Borane, trichloro- | 5.868 | 8.700 | -2.832 |
| CCl3CHO | trichloroacetaldehyde | 7.678 | 10.500 | -2.823 |
| CH2Br2 | dibromomethane | 5.863 | 8.680 | -2.817 |
| Cl2CS | Thiophosgene | 6.778 | 9.573 | -2.795 |
| CS2 | Carbon disulfide | 6.035 | 8.749 | -2.714 |
| CCl4 | Carbon tetrachloride | 7.288 | 10.002 | -2.714 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.367 | 8.881 | -2.513 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.981 | 8.401 | -2.419 |
| CHCl3 | Chloroform | 5.785 | 8.129 | -2.344 |
| C10H8 | naphthalene | 15.097 | 17.400 | -2.303 |
| CH2Cl2 | Methylene chloride | 4.360 | 6.659 | -2.300 |
| CH3CHBrCH3 | i-propyl bromide | 7.308 | 9.600 | -2.292 |
| As4 | Arsenic tetramer | 15.013 | 17.293 | -2.280 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.351 | 15.610 | -2.259 |
| Br2 | Bromine diatomic | 4.173 | 6.431 | -2.258 |
| HCCCl | Chloroacetylene | 3.857 | 6.070 | -2.212 |
| C6H5CHO | benzaldehyde | 10.656 | 12.800 | -2.144 |
| BrCN | Cyanogen bromide | 3.801 | 5.824 | -2.023 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.993 | 8.000 | -2.007 |
| CF2Cl2 | difluorodichloromethane | 4.379 | 6.370 | -1.991 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.767 | 13.729 | -1.962 |
| Cl2 | Chlorine diatomic | 2.675 | 4.610 | -1.935 |
| CF3Br | Bromotrifluoromethane | 3.734 | 5.650 | -1.917 |
| C6H15N | triethylamine | 11.499 | 13.380 | -1.881 |
| C10H22 | Decane | 17.219 | 19.100 | -1.881 |
| H2Se | Hydrogen selenide | 2.897 | 4.770 | -1.873 |
| CH3Br | methyl bromide | 3.750 | 5.610 | -1.860 |
| BeH2 | beryllium dihydride | 2.480 | 4.340 | -1.860 |
| C9H20 | Nonane | 15.546 | 17.370 | -1.824 |
| CH3CH2CH2Br | n-propyl bromide | 7.283 | 9.070 | -1.787 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.718 | 6.499 | -1.781 |
| C2H4S | Thiirane | 5.140 | 6.910 | -1.770 |
| C2H6O2S | Dimethyl sulfone | 6.637 | 8.401 | -1.764 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.759 | 6.499 | -1.740 |
| P | Phosphorus atom | 1.894 | 3.630 | -1.736 |
| HBr | hydrogen bromide | 1.884 | 3.616 | -1.732 |
| C2H5Br | Ethyl bromide | 5.562 | 7.280 | -1.718 |
| CH3SCH3 | Dimethyl sulfide | 5.841 | 7.550 | -1.709 |
| SeF6 | Selenium hexafluoride | 3.612 | 5.320 | -1.708 |
| CH2ClCH2OH | 2-Chloroethanol | 5.239 | 6.880 | -1.642 |
| CF3Cl | Methane, chlorotrifluoro- | 3.009 | 4.650 | -1.641 |
| CH3CH2SH | ethanethiol | 5.765 | 7.380 | -1.615 |
| C4H5N | Pyrrole | 6.352 | 7.940 | -1.587 |
| CH3CH2SH | ethanethiol | 5.806 | 7.380 | -1.573 |
| OCS | Carbonyl sulfide | 3.526 | 5.090 | -1.564 |
| CH3CH2CH2CN | Butanenitrile | 6.839 | 8.400 | -1.561 |
| C6H12 | hex-1-ene | 10.128 | 11.650 | -1.522 |
| C4H4O | Furan | 5.736 | 7.230 | -1.494 |
| C5H10O | 3-Pentanone | 8.457 | 9.930 | -1.473 |
| C6H6 | Benzene | 8.512 | 9.959 | -1.448 |
| CHCCH2CH3 | 1-Butyne | 5.964 | 7.410 | -1.446 |
| C3H4N2 | 1H-Imidazole | 5.648 | 7.090 | -1.442 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.534 | 7.969 | -1.435 |
| CH2CHCHO | Acrolein | 4.963 | 6.379 | -1.417 |
| C5H8O | Cyclopentanone | 7.843 | 9.250 | -1.406 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.300 | 7.700 | -1.399 |
| H2S | Hydrogen sulfide | 2.234 | 3.631 | -1.397 |
| H2S | Hydrogen sulfide | 2.235 | 3.631 | -1.395 |
| CH3CH2COOH | Propanoic Acid | 5.566 | 6.960 | -1.394 |
| C3H7OC3H7 | di-n-propyl ether | 10.839 | 12.219 | -1.380 |
| CF3CHF2 | pentafluoroethane | 3.251 | 4.623 | -1.372 |
| C4H10O | Methyl propyl ether | 7.501 | 8.860 | -1.359 |
| CH3Cl | Methyl chloride | 3.064 | 4.416 | -1.352 |
| CH3Cl | Methyl chloride | 3.065 | 4.416 | -1.351 |
| SF6 | Sulfur Hexafluoride | 3.140 | 4.490 | -1.350 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.302 | 9.650 | -1.348 |
| CH3CCH | propyne | 4.246 | 5.550 | -1.304 |
| O3 | Ozone | 1.791 | 3.079 | -1.289 |
| AsH3 | Arsine | 4.190 | 5.468 | -1.278 |
| C4H8O2 | Ethyl acetate | 7.348 | 8.620 | -1.271 |
| C3H7OC3H7 | di-n-propyl ether | 10.949 | 12.219 | -1.270 |
| CH2CHCHO | Acrolein | 5.113 | 6.379 | -1.266 |
| C2N2 | Cyanogen | 3.749 | 5.015 | -1.266 |
| CH2CO | Ketene | 3.140 | 4.400 | -1.259 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.805 | 8.049 | -1.245 |
| GeF4 | Germanium tetrafluoride | 2.809 | 4.050 | -1.241 |
| SO2 | Sulfur dioxide | 2.657 | 3.882 | -1.225 |
| HCl | Hydrogen chloride | 1.292 | 2.515 | -1.223 |
| HCl | Hydrogen chloride | 1.292 | 2.515 | -1.223 |
| C4H2 | Diacetylene | 5.589 | 6.811 | -1.221 |
| C3F6 | hexafluoropropene | 4.632 | 5.838 | -1.207 |
| HCOOC2H5 | Ethyl formate | 5.675 | 6.880 | -1.206 |
| SO2 | Sulfur dioxide | 2.677 | 3.882 | -1.205 |
| C4H10O | 1-Butanol | 7.404 | 8.570 | -1.165 |
| C4H10O | Ethoxy ethane | 7.566 | 8.730 | -1.163 |
| F2SO | Thionyl Fluoride | 2.765 | 3.927 | -1.162 |
| CH3SH | Methanethiol | 4.026 | 5.186 | -1.160 |
| CH3SH | Methanethiol | 4.027 | 5.186 | -1.159 |
| N2H4 | Hydrazine | 2.301 | 3.460 | -1.159 |
| CH3NO2 | Methane, nitro- | 3.642 | 4.800 | -1.158 |
| SO3 | Sulfur trioxide | 3.141 | 4.297 | -1.156 |
| CH2CHCH2CH3 | 1-Butene | 6.677 | 7.830 | -1.153 |
| C3H6O3 | 1,3,5-Trioxane | 5.876 | 7.020 | -1.144 |
| CH3CH2CHO | Propanal | 5.216 | 6.350 | -1.133 |
| NF3 | Nitrogen trifluoride | 1.690 | 2.810 | -1.120 |
| CHONH2 | formamide | 2.961 | 4.080 | -1.118 |
| CHONH2 | formamide | 2.965 | 4.080 | -1.114 |
| C2H2 | Acetylene | 2.381 | 3.487 | -1.106 |
| C2H2 | Acetylene | 2.383 | 3.487 | -1.104 |
| C2H5CN | ethyl cyanide | 5.165 | 6.240 | -1.075 |
| NO2 | Nitrogen dioxide | 1.848 | 2.910 | -1.062 |
| NO2 | Nitrogen dioxide | 1.858 | 2.910 | -1.052 |
| CH3OCH3 | Dimethyl ether | 4.115 | 5.160 | -1.045 |
| CH3COCH3 | Acetone | 5.237 | 6.270 | -1.032 |
| CH2CHCH3 | Propene | 4.960 | 5.990 | -1.029 |
| CH3CH2CH2CH3 | Butane | 6.992 | 8.020 | -1.028 |
| CH2CHCH3 | Propene | 4.965 | 5.990 | -1.025 |
| CH3CH2OH | Ethanol | 4.093 | 5.112 | -1.020 |
| C2H4 | Ethylene | 3.170 | 4.188 | -1.018 |
| C2H4 | Ethylene | 3.184 | 4.188 | -1.003 |
| C3H6 | Cyclopropane | 4.639 | 5.640 | -1.001 |
| C3H6 | Cyclopropane | 4.646 | 5.640 | -0.994 |
| N2O | Nitrous oxide | 2.012 | 2.998 | -0.986 |
| CHF3 | Methane, trifluoro- | 1.823 | 2.801 | -0.978 |
| N2O | Nitrous oxide | 2.023 | 2.998 | -0.975 |
| C2H4O | Ethylene oxide | 3.477 | 4.431 | -0.954 |
| Si2H6 | disilane | 8.460 | 9.410 | -0.950 |
| HCOOH | Formic acid | 2.376 | 3.319 | -0.944 |
| PF5 | Phosphorus pentafluoride | 2.712 | 3.650 | -0.937 |
| C3H7OH | 1-Propanol | 5.736 | 6.670 | -0.934 |
| HCOOH | Formic acid | 2.389 | 3.319 | -0.930 |
| CH2CCH2 | allene | 4.766 | 5.690 | -0.924 |
| HCOOH | Formic acid | 2.422 | 3.319 | -0.898 |
| CH2F2 | Methane, difluoro- | 1.865 | 2.761 | -0.896 |
| H2CO | Formaldehyde | 1.950 | 2.770 | -0.819 |
| CH3OH | Methyl alcohol | 2.393 | 3.210 | -0.817 |
| CH3OH | Methyl alcohol | 2.393 | 3.210 | -0.816 |
| H2CO | Formaldehyde | 1.967 | 2.770 | -0.803 |
| NH3 | Ammonia | 1.302 | 2.103 | -0.801 |
| CH3NH2 | methyl amine | 2.953 | 3.754 | -0.800 |
| BF3 | Borane, trifluoro- | 1.622 | 2.420 | -0.798 |
| NH3 | Ammonia | 1.305 | 2.103 | -0.798 |
| CH3NH2 | methyl amine | 2.959 | 3.754 | -0.795 |
| HCN | Hydrogen cyanide | 1.810 | 2.593 | -0.783 |
| CH3CN | Acetonitrile | 3.501 | 4.280 | -0.778 |
| HCN | Hydrogen cyanide | 1.816 | 2.593 | -0.777 |
| SiH4 | Silane | 4.001 | 4.777 | -0.776 |
| SiH4 | Silane | 4.001 | 4.777 | -0.776 |
| PH3 | Phosphine | 3.474 | 4.237 | -0.762 |
| PH3 | Phosphine | 3.477 | 4.237 | -0.760 |
| CO2 | Carbon dioxide | 1.777 | 2.507 | -0.730 |
| O2 | Oxygen diatomic | 0.836 | 1.562 | -0.726 |
| CO2 | Carbon dioxide | 1.783 | 2.507 | -0.725 |
| H2O | Water | 0.779 | 1.501 | -0.722 |
| H2O | Water | 0.783 | 1.501 | -0.718 |
| NO | Nitric oxide | 1.037 | 1.698 | -0.661 |
| NO | Nitric oxide | 1.037 | 1.698 | -0.661 |
| C2H6 | Ethane | 3.570 | 4.226 | -0.657 |
| O2 | Oxygen diatomic | 0.906 | 1.562 | -0.656 |
| O2 | Oxygen diatomic | 0.909 | 1.562 | -0.653 |
| CH3F | Methyl fluoride | 1.907 | 2.540 | -0.633 |
| CH3CHO | Acetaldehyde | 3.654 | 4.278 | -0.624 |
| CH3F | Methyl fluoride | 1.917 | 2.540 | -0.623 |
| C3H8 | Propane | 5.318 | 5.921 | -0.604 |
| C3H8 | Propane | 5.324 | 5.921 | -0.597 |
| C2H6 | Ethane | 3.634 | 4.226 | -0.592 |
| C2H6 | Ethane | 3.634 | 4.226 | -0.592 |
| C2H6 | Ethane | 3.651 | 4.226 | -0.576 |
| F2 | Fluorine diatomic | 0.612 | 1.160 | -0.548 |
| CO | Carbon monoxide | 1.407 | 1.953 | -0.546 |
| B2H6 | Diborane | 4.580 | 5.115 | -0.535 |
| B2H6 | Diborane | 4.586 | 5.115 | -0.529 |
| N2 | Nitrogen diatomic | 1.200 | 1.710 | -0.510 |
| N2 | Nitrogen diatomic | 1.200 | 1.710 | -0.510 |
| N2 | Nitrogen diatomic | 1.207 | 1.710 | -0.503 |
| CH4 | Methane | 1.984 | 2.448 | -0.464 |
| CH4 | Methane | 1.985 | 2.448 | -0.463 |
| CO | Carbon monoxide | 1.503 | 1.953 | -0.450 |
| HF | Hydrogen fluoride | 0.371 | 0.800 | -0.429 |
| H2 | Hydrogen diatomic | 0.460 | 0.787 | -0.328 |
| GeH4 | Germane | 4.466 | 4.770 | -0.304 |
| GeH4 | Germane | 4.486 | 4.770 | -0.284 |
| H2+ | Hydrogen cation | 0.367 | 0.469 | -0.102 |
| N2 | Nitrogen diatomic | 2.228 | 1.710 | 0.518 |
| C10H8 | Azulene | 16.678 | 15.520 | 1.158 |
| CaO | Calcium monoxide | 5.778 | 2.841 | 2.937 |