|
III.G.11. |
Comparison of polarizabilities for M06-2X/cc-pVTZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.919 | ||
| NaLi | lithium sodium | 30.149 | 39.999 | -9.851 |
| ClF3 | Chlorine trifluoride | 3.156 | 7.483 | -4.327 |
| ClF3 | Chlorine trifluoride | 3.746 | 7.483 | -3.737 |
| SiH3Cl | chlorosilane | 5.552 | 9.113 | -3.562 |
| SiH3Cl | chlorosilane | 5.594 | 9.113 | -3.519 |
| C16H10 | Pyrene | 27.073 | 29.720 | -2.647 |
| PBr3 | Phosphorus tribromide | 12.037 | 14.380 | -2.343 |
| PBr3 | Phosphorus tribromide | 12.037 | 14.380 | -2.342 |
| CSe2 | Carbon diselenide | 9.220 | 11.269 | -2.049 |
| CHBr3 | bromoform | 9.792 | 11.840 | -2.048 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.939 | 8.881 | -1.941 |
| PCl3 | Phosphorus trichloride | 8.760 | 10.634 | -1.874 |
| AsCl3 | Arsenous trichloride | 9.572 | 11.370 | -1.798 |
| CS2 | Carbon disulfide | 7.035 | 8.749 | -1.714 |
| GeCl4 | Germanium Tetrachloride | 10.815 | 12.490 | -1.675 |
| BeH2 | beryllium dihydride | 2.667 | 4.340 | -1.673 |
| BCl3 | Borane, trichloro- | 7.038 | 8.700 | -1.662 |
| CH2Br2 | dibromomethane | 7.081 | 8.680 | -1.599 |
| CH2Br2 | dibromomethane | 7.091 | 8.680 | -1.589 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.034 | 15.610 | -1.575 |
| Cl2CS | Thiophosgene | 8.009 | 9.573 | -1.564 |
| CCl3CHO | trichloroacetaldehyde | 8.962 | 10.500 | -1.539 |
| C2H3Br | vinyl bromide | 6.093 | 7.590 | -1.497 |
| CH2Cl2 | Methylene chloride | 5.214 | 6.659 | -1.445 |
| HCCCl | Chloroacetylene | 4.662 | 6.070 | -1.407 |
| HCCCl | Chloroacetylene | 4.663 | 6.070 | -1.407 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.496 | 17.886 | -1.390 |
| CH2Cl2 | Methylene chloride | 5.270 | 6.659 | -1.390 |
| CCl4 | Carbon tetrachloride | 8.628 | 10.002 | -1.375 |
| CH3CHBrCH3 | i-propyl bromide | 8.234 | 9.600 | -1.366 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.048 | 8.401 | -1.353 |
| BBr3 | Boron tribromide | 10.065 | 11.351 | -1.286 |
| C6H5CHO | benzaldehyde | 11.518 | 12.800 | -1.283 |
| C10H8 | naphthalene | 16.119 | 17.400 | -1.281 |
| CHFCl2 | fluorodichloromethane | 5.333 | 6.611 | -1.277 |
| BrCN | Cyanogen bromide | 4.567 | 5.824 | -1.256 |
| PF3 | Phosphorus trifluoride | 3.164 | 4.414 | -1.250 |
| CCl2O | Phosgene | 5.551 | 6.790 | -1.239 |
| C2H6O2S | Dimethyl sulfone | 7.167 | 8.401 | -1.234 |
| CHCl3 | Chloroform | 6.903 | 8.129 | -1.226 |
| H2Se | Hydrogen selenide | 3.554 | 4.770 | -1.216 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 6.822 | 8.030 | -1.208 |
| Cl2 | Chlorine diatomic | 3.416 | 4.610 | -1.194 |
| C2H3Cl | Ethene, chloro- | 5.227 | 6.410 | -1.183 |
| Br2 | Bromine diatomic | 5.251 | 6.431 | -1.180 |
| SeF6 | Selenium hexafluoride | 4.151 | 5.320 | -1.168 |
| CHCl3 | Chloroform | 6.975 | 8.129 | -1.155 |
| CH3Br | methyl bromide | 4.474 | 5.610 | -1.136 |
| C6H15N | triethylamine | 12.245 | 13.380 | -1.135 |
| C2H4S | Thiirane | 5.782 | 6.910 | -1.128 |
| CH3Br | methyl bromide | 4.490 | 5.610 | -1.120 |
| CH3CH2Cl | Ethyl chloride | 5.473 | 6.590 | -1.117 |
| As4 | Arsenic tetramer | 16.188 | 17.293 | -1.105 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.411 | 6.499 | -1.088 |
| HBr | hydrogen bromide | 2.542 | 3.616 | -1.074 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.435 | 6.499 | -1.064 |
| CF3Br | Bromotrifluoromethane | 4.587 | 5.650 | -1.063 |
| CF2Cl2 | difluorodichloromethane | 5.308 | 6.370 | -1.062 |
| CH3SCH3 | Dimethyl sulfide | 6.519 | 7.550 | -1.031 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.971 | 8.000 | -1.030 |
| CF2Cl2 | difluorodichloromethane | 5.346 | 6.370 | -1.025 |
| CH3SCH3 | Dimethyl sulfide | 6.531 | 7.550 | -1.019 |
| CH3CHCl2 | Ethane, 1,1-dichloro- | 7.143 | 8.161 | -1.018 |
| C24H12 | Coronene | 41.496 | 42.499 | -1.004 |
| CH3CH2CH2CN | Butanenitrile | 7.405 | 8.400 | -0.995 |
| C9H20 | Nonane | 16.405 | 17.370 | -0.965 |
| C10H22 | Decane | 18.148 | 19.100 | -0.951 |
| O3 | Ozone | 2.139 | 3.079 | -0.940 |
| CF3Cl | Methane, chlorotrifluoro- | 3.717 | 4.650 | -0.934 |
| P | Phosphorus atom | 2.704 | 3.630 | -0.926 |
| C5H8O | Cyclopentanone | 8.330 | 9.250 | -0.919 |
| CH3CH2SH | ethanethiol | 6.460 | 7.380 | -0.919 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 6.913 | 7.830 | -0.917 |
| CH2CHCHO | Acrolein | 5.467 | 6.379 | -0.913 |
| CH3CH(NH2)CH3 | 2-Propanamine | 6.859 | 7.769 | -0.910 |
| OCS | Carbonyl sulfide | 4.184 | 5.090 | -0.906 |
| C2H5Br | Ethyl bromide | 6.382 | 7.280 | -0.898 |
| C2H5Br | Ethyl bromide | 6.394 | 7.280 | -0.886 |
| CH2ClCH2OH | 2-Chloroethanol | 5.996 | 6.880 | -0.885 |
| C4H5N | Pyrrole | 7.057 | 7.940 | -0.883 |
| OCS | Carbonyl sulfide | 4.211 | 5.090 | -0.880 |
| H2S | Hydrogen sulfide | 2.758 | 3.631 | -0.873 |
| CH3CH2SH | ethanethiol | 6.512 | 7.380 | -0.868 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.835 | 7.700 | -0.865 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.106 | 7.969 | -0.863 |
| C4H4O | Furan | 6.368 | 7.230 | -0.862 |
| H2S | Hydrogen sulfide | 2.775 | 3.631 | -0.856 |
| CHCCH2CH3 | 1-Butyne | 6.560 | 7.410 | -0.850 |
| CH3CH2CH2Br | n-propyl bromide | 8.221 | 9.070 | -0.849 |
| SF6 | Sulfur Hexafluoride | 3.642 | 4.490 | -0.848 |
| GeF4 | Germanium tetrafluoride | 3.204 | 4.050 | -0.846 |
| C5H10O | 3-Pentanone | 9.087 | 9.930 | -0.843 |
| CH2FCl | fluorochloromethane | 3.686 | 4.509 | -0.824 |
| AsH3 | Arsine | 4.648 | 5.468 | -0.820 |
| CH3CH2COOH | Propanoic Acid | 6.141 | 6.960 | -0.819 |
| CH3CCH | propyne | 4.751 | 5.550 | -0.799 |
| CH2CO | Ketene | 3.601 | 4.400 | -0.799 |
| CH2CO | Ketene | 3.602 | 4.400 | -0.797 |
| CH3Cl | Methyl chloride | 3.619 | 4.416 | -0.797 |
| SO2 | Sulfur dioxide | 3.094 | 3.882 | -0.788 |
| C4H10O | Methyl propyl ether | 8.073 | 8.860 | -0.787 |
| CH3Cl | Methyl chloride | 3.632 | 4.416 | -0.784 |
| CH3CCH | propyne | 4.767 | 5.550 | -0.783 |
| SO2 | Sulfur dioxide | 3.102 | 3.882 | -0.781 |
| SO2 | Sulfur dioxide | 3.102 | 3.882 | -0.781 |
| C3H7ONO | Propyl nitrite | 7.720 | 8.500 | -0.780 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.876 | 9.650 | -0.774 |
| CH2CHCHO | Acrolein | 5.610 | 6.379 | -0.769 |
| C3H4N2 | 1H-Imidazole | 6.330 | 7.090 | -0.760 |
| C6H6 | Benzene | 9.204 | 9.959 | -0.755 |
| CF3CHF2 | pentafluoroethane | 3.870 | 4.623 | -0.753 |
| CH2CHCHO | Acrolein | 5.628 | 6.379 | -0.751 |
| CH3CH2NH2 | Ethylamine | 5.119 | 5.870 | -0.751 |
| NF3 | Nitrogen trifluoride | 2.062 | 2.810 | -0.747 |
| SO3 | Sulfur trioxide | 3.550 | 4.297 | -0.747 |
| HCl | Hydrogen chloride | 1.770 | 2.515 | -0.745 |
| NF3 | Nitrogen trifluoride | 2.074 | 2.810 | -0.736 |
| F2SO | Thionyl Fluoride | 3.197 | 3.927 | -0.729 |
| HCl | Hydrogen chloride | 1.786 | 2.515 | -0.729 |
| HCl | Hydrogen chloride | 1.786 | 2.515 | -0.729 |
| C2N2 | Cyanogen | 4.292 | 5.015 | -0.723 |
| NO2 | Nitrogen dioxide | 2.200 | 2.910 | -0.710 |
| CH3COOH | Acetic acid | 4.442 | 5.149 | -0.707 |
| N2H4 | Hydrazine | 2.755 | 3.460 | -0.705 |
| NO2 | Nitrogen dioxide | 2.208 | 2.910 | -0.702 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.194 | 7.880 | -0.686 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.364 | 8.049 | -0.686 |
| CH3CH2CHO | Propanal | 5.668 | 6.350 | -0.682 |
| C3H7OC3H7 | di-n-propyl ether | 11.541 | 12.219 | -0.679 |
| CHONH2 | formamide | 3.402 | 4.080 | -0.678 |
| CH3NO2 | Methane, nitro- | 4.122 | 4.800 | -0.677 |
| CHONH2 | formamide | 3.405 | 4.080 | -0.675 |
| HCOOC2H5 | Ethyl formate | 6.230 | 6.880 | -0.650 |
| C2H4 | Ethylene | 3.539 | 4.188 | -0.648 |
| Si2H6 | disilane | 8.766 | 9.410 | -0.644 |
| N2O | Nitrous oxide | 2.359 | 2.998 | -0.639 |
| C2H4O | Ethylene oxide | 3.794 | 4.431 | -0.636 |
| CH3OCH3 | Dimethyl ether | 4.524 | 5.160 | -0.636 |
| C2H4 | Ethylene | 3.552 | 4.188 | -0.636 |
| N2O | Nitrous oxide | 2.366 | 2.998 | -0.631 |
| N2O | Nitrous oxide | 2.367 | 2.998 | -0.631 |
| C3H6 | Cyclopropane | 5.009 | 5.640 | -0.631 |
| CH3CH2OH | Ethanol | 4.485 | 5.112 | -0.628 |
| C2H4O | Ethylene oxide | 3.804 | 4.431 | -0.626 |
| CH3OCH3 | Dimethyl ether | 4.535 | 5.160 | -0.625 |
| C2H2 | Acetylene | 2.862 | 3.487 | -0.625 |
| C2H2 | Acetylene | 2.862 | 3.487 | -0.624 |
| CH3CH2OH | Ethanol | 4.488 | 5.112 | -0.624 |
| C4H8O2 | Ethyl acetate | 8.002 | 8.620 | -0.618 |
| C3H6 | Cyclopropane | 5.024 | 5.640 | -0.616 |
| CH3CONH2 | Acetamide | 5.056 | 5.670 | -0.614 |
| CH2CHCH2CH3 | 1-Butene | 7.221 | 7.830 | -0.609 |
| C4H10O | 1-Butanol | 7.963 | 8.570 | -0.607 |
| C4H10O | 1-Butanol | 7.963 | 8.570 | -0.606 |
| C2H5CN | ethyl cyanide | 5.643 | 6.240 | -0.597 |
| CHF3 | Methane, trifluoro- | 2.206 | 2.801 | -0.595 |
| CH3OCHO | methyl formate | 4.455 | 5.050 | -0.595 |
| CHF3 | Methane, trifluoro- | 2.209 | 2.801 | -0.591 |
| C4H10O | Ethoxy ethane | 8.139 | 8.730 | -0.591 |
| CH2CHCH3 | Propene | 5.401 | 5.990 | -0.589 |
| CH2CHCH3 | Propene | 5.401 | 5.990 | -0.589 |
| CH3CH(CH3)CH3 | Isobutane | 7.422 | 8.009 | -0.587 |
| CH2CHCH3 | Propene | 5.410 | 5.990 | -0.579 |
| CH2F2 | Methane, difluoro- | 2.183 | 2.761 | -0.577 |
| CH2F2 | Methane, difluoro- | 2.186 | 2.761 | -0.574 |
| C3H6O3 | 1,3,5-Trioxane | 6.450 | 7.020 | -0.570 |
| CH3CH2CH2CH3 | Butane | 7.451 | 8.020 | -0.569 |
| CH3COCH3 | Acetone | 5.702 | 6.270 | -0.568 |
| CH3SH | Methanethiol | 4.628 | 5.186 | -0.559 |
| C6H4Cl2 | 1,3-dichlorobenzene | 13.174 | 13.729 | -0.556 |
| HCOOH | Formic acid | 2.765 | 3.319 | -0.554 |
| HCOOH | Formic acid | 2.771 | 3.319 | -0.548 |
| H2CO | Formaldehyde | 2.224 | 2.770 | -0.546 |
| H2CO | Formaldehyde | 2.224 | 2.770 | -0.545 |
| C3H7OC3H7 | di-n-propyl ether | 11.677 | 12.219 | -0.542 |
| CH3SH | Methanethiol | 4.647 | 5.186 | -0.539 |
| H2CO | Formaldehyde | 2.234 | 2.770 | -0.535 |
| PF5 | Phosphorus pentafluoride | 3.124 | 3.650 | -0.526 |
| HCOOH | Formic acid | 2.812 | 3.319 | -0.507 |
| O2 | Oxygen diatomic | 1.056 | 1.562 | -0.505 |
| NH3 | Ammonia | 1.609 | 2.103 | -0.493 |
| NH3 | Ammonia | 1.610 | 2.103 | -0.493 |
| NH3 | Ammonia | 1.612 | 2.103 | -0.490 |
| CH3OH | Methyl alcohol | 2.720 | 3.210 | -0.490 |
| CH3OH | Methyl alcohol | 2.720 | 3.210 | -0.490 |
| SiH4 | Silane | 4.288 | 4.777 | -0.489 |
| SiH4 | Silane | 4.290 | 4.777 | -0.488 |
| BF3 | Borane, trifluoro- | 1.933 | 2.420 | -0.487 |
| C3H7OH | 1-Propanol | 6.200 | 6.670 | -0.470 |
| C3H7OH | 1-Propanol | 6.202 | 6.670 | -0.468 |
| H2O | Water | 1.033 | 1.501 | -0.468 |
| H2O | Water | 1.033 | 1.501 | -0.468 |
| H2O | Water | 1.034 | 1.501 | -0.467 |
| CH3CHOHCH3 | Isopropyl alcohol | 6.209 | 6.670 | -0.461 |
| HCN | Hydrogen cyanide | 2.135 | 2.593 | -0.459 |
| HCN | Hydrogen cyanide | 2.138 | 2.593 | -0.455 |
| HCN | Hydrogen cyanide | 2.138 | 2.593 | -0.455 |
| C4H2 | Diacetylene | 6.363 | 6.811 | -0.448 |
| O2 | Oxygen diatomic | 1.127 | 1.562 | -0.435 |
| CH3NH2 | methyl amine | 3.323 | 3.754 | -0.430 |
| C3F6 | hexafluoropropene | 5.409 | 5.838 | -0.429 |
| O2 | Oxygen diatomic | 1.133 | 1.562 | -0.429 |
| CH3NH2 | methyl amine | 3.330 | 3.754 | -0.424 |
| NO | Nitric oxide | 1.282 | 1.698 | -0.417 |
| NO | Nitric oxide | 1.282 | 1.698 | -0.417 |
| CH2CCH2 | allene | 5.284 | 5.690 | -0.406 |
| CO2 | Carbon dioxide | 2.106 | 2.507 | -0.401 |
| CO2 | Carbon dioxide | 2.113 | 2.507 | -0.395 |
| B2H6 | Diborane | 4.727 | 5.115 | -0.389 |
| CH3CN | Acetonitrile | 3.899 | 4.280 | -0.381 |
| B2H6 | Diborane | 4.737 | 5.115 | -0.378 |
| CH3CN | Acetonitrile | 3.906 | 4.280 | -0.374 |
| CH3F | Methyl fluoride | 2.171 | 2.540 | -0.369 |
| F2 | Fluorine diatomic | 0.796 | 1.160 | -0.364 |
| PH3 | Phosphine | 3.874 | 4.237 | -0.362 |
| PH3 | Phosphine | 3.875 | 4.237 | -0.362 |
| CH3F | Methyl fluoride | 2.181 | 2.540 | -0.359 |
| C2H6 | Ethane | 3.912 | 4.226 | -0.314 |
| CH3NHCH3 | Dimethylamine | 5.143 | 5.447 | -0.305 |
| FCN | Cyanogen fluoride | 2.260 | 2.550 | -0.290 |
| CO | Carbon monoxide | 1.666 | 1.953 | -0.287 |
| CO | Carbon monoxide | 1.666 | 1.953 | -0.287 |
| C2H6 | Ethane | 3.947 | 4.226 | -0.280 |
| N2 | Nitrogen diatomic | 1.430 | 1.710 | -0.280 |
| C2H6 | Ethane | 3.947 | 4.226 | -0.280 |
| CH3CHO | Acetaldehyde | 3.999 | 4.278 | -0.279 |
| HF | Hydrogen fluoride | 0.526 | 0.800 | -0.274 |
| N2 | Nitrogen diatomic | 1.436 | 1.710 | -0.274 |
| N2 | Nitrogen diatomic | 1.436 | 1.710 | -0.274 |
| HF | Hydrogen fluoride | 0.526 | 0.800 | -0.274 |
| CH3CHO | Acetaldehyde | 4.015 | 4.278 | -0.263 |
| C2H6 | Ethane | 3.969 | 4.226 | -0.258 |
| C2H5F | fluoroethane | 3.907 | 4.164 | -0.257 |
| C3H8 | Propane | 5.700 | 5.921 | -0.221 |
| CH4 | Methane | 2.234 | 2.448 | -0.214 |
| CH4 | Methane | 2.236 | 2.448 | -0.212 |
| C3H8 | Propane | 5.714 | 5.921 | -0.208 |
| H2 | Hydrogen diatomic | 0.591 | 0.787 | -0.196 |
| CO | Carbon monoxide | 1.833 | 1.953 | -0.121 |
| N(CH3)3 | Trimethylamine | 6.967 | 7.076 | -0.109 |
| H2+ | Hydrogen cation | 0.456 | 0.469 | -0.013 |
| GeH4 | Germane | 4.819 | 4.770 | 0.049 |
| GeH4 | Germane | 4.845 | 4.770 | 0.075 |
| C10H8 | Azulene | 17.772 | 15.520 | 2.252 |
| CaO | Calcium monoxide | 5.901 | 2.841 | 3.061 |
| N2 | Nitrogen diatomic | 5.129 | 1.710 | 3.419 |