|
III.G.11. |
Comparison of polarizabilities for wB97X-D/STO-3G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 3.936 | ||
| K | Potassium atom | 5.041 | 43.400 | -38.359 |
| NaLi | lithium sodium | 9.688 | 39.999 | -30.312 |
| C9H20 | Nonane | 7.463 | 17.370 | -9.907 |
| As4 | Arsenic tetramer | 7.554 | 17.293 | -9.739 |
| C10H8 | naphthalene | 9.437 | 17.400 | -7.963 |
| SiH3Cl | chlorosilane | 1.990 | 9.113 | -7.124 |
| AsCl3 | Arsenous trichloride | 4.535 | 11.370 | -6.835 |
| C6H5CHO | benzaldehyde | 6.452 | 12.800 | -6.349 |
| CH2Br2 | dibromomethane | 2.436 | 8.680 | -6.244 |
| CCl4 | Carbon tetrachloride | 3.759 | 10.002 | -6.243 |
| Si2H6 | disilane | 3.202 | 9.410 | -6.208 |
| BCl3 | Borane, trichloro- | 2.723 | 8.700 | -5.977 |
| CS2 | Carbon disulfide | 2.821 | 8.749 | -5.928 |
| C5H10O | 3-Pentanone | 4.307 | 9.930 | -5.622 |
| ClF3 | Chlorine trifluoride | 2.010 | 7.483 | -5.474 |
| CHCl3 | Chloroform | 2.858 | 8.129 | -5.272 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 3.263 | 8.401 | -5.138 |
| C4H10O | Methyl propyl ether | 3.773 | 8.860 | -5.087 |
| C6H6 | Benzene | 4.938 | 9.959 | -5.022 |
| C4H10O | Ethoxy ethane | 3.788 | 8.730 | -4.942 |
| C2H5Br | Ethyl bromide | 2.380 | 7.280 | -4.901 |
| CH3SCH3 | Dimethyl sulfide | 2.655 | 7.550 | -4.895 |
| CH3CH2SH | ethanethiol | 2.585 | 7.380 | -4.795 |
| CH3CH2SH | ethanethiol | 2.600 | 7.380 | -4.780 |
| Br2 | Bromine diatomic | 1.663 | 6.431 | -4.769 |
| CH3CH2CH2CH3 | Butane | 3.254 | 8.020 | -4.766 |
| ClF3 | Chlorine trifluoride | 2.726 | 7.483 | -4.758 |
| CH2Cl2 | Methylene chloride | 2.042 | 6.659 | -4.617 |
| NH2CH2CH2CH3 | 1-Propanamine | 3.111 | 7.700 | -4.588 |
| C4H8O2 | Ethyl acetate | 4.040 | 8.620 | -4.580 |
| CH2CHCH2CH3 | 1-Butene | 3.325 | 7.830 | -4.505 |
| C2H4S | Thiirane | 2.412 | 6.910 | -4.498 |
| C4H5N | Pyrrole | 3.570 | 7.940 | -4.370 |
| CH3SOCH3 | Dimethyl sulfoxide | 3.743 | 7.969 | -4.226 |
| CH2ClCH2OH | 2-Chloroethanol | 2.674 | 6.880 | -4.206 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.353 | 6.499 | -4.146 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.380 | 6.499 | -4.119 |
| CH3Br | methyl bromide | 1.500 | 5.610 | -4.110 |
| BrCN | Cyanogen bromide | 1.756 | 5.824 | -4.067 |
| C4H4O | Furan | 3.227 | 7.230 | -4.003 |
| AsH3 | Arsine | 1.550 | 5.468 | -3.918 |
| CF2Cl2 | difluorodichloromethane | 2.518 | 6.370 | -3.853 |
| C3H7OH | 1-Propanol | 2.856 | 6.670 | -3.814 |
| C3H4N2 | 1H-Imidazole | 3.279 | 7.090 | -3.811 |
| HCOOC2H5 | Ethyl formate | 3.156 | 6.880 | -3.725 |
| CH3CH2CHO | Propanal | 2.630 | 6.350 | -3.719 |
| C2H6O2S | Dimethyl sulfone | 4.726 | 8.401 | -3.674 |
| H2Se | Hydrogen selenide | 1.098 | 4.770 | -3.672 |
| CH2CHCHO | Acrolein | 2.732 | 6.379 | -3.647 |
| CH3COCH3 | Acetone | 2.650 | 6.270 | -3.620 |
| CF3Br | Bromotrifluoromethane | 2.031 | 5.650 | -3.620 |
| C2H5CN | ethyl cyanide | 2.660 | 6.240 | -3.580 |
| CH2CHCHO | Acrolein | 2.838 | 6.379 | -3.542 |
| CH2CHCH3 | Propene | 2.465 | 5.990 | -3.525 |
| C3H6O3 | 1,3,5-Trioxane | 3.498 | 7.020 | -3.522 |
| C3H8 | Propane | 2.431 | 5.921 | -3.490 |
| C3H8 | Propane | 2.435 | 5.921 | -3.486 |
| CH3CCH | propyne | 2.080 | 5.550 | -3.470 |
| CH3SH | Methanethiol | 1.744 | 5.186 | -3.443 |
| CH3SH | Methanethiol | 1.747 | 5.186 | -3.440 |
| C3H6 | Cyclopropane | 2.260 | 5.640 | -3.380 |
| GeH4 | Germane | 1.396 | 4.770 | -3.374 |
| GeH4 | Germane | 1.401 | 4.770 | -3.369 |
| OCS | Carbonyl sulfide | 1.747 | 5.090 | -3.343 |
| SiH4 | Silane | 1.445 | 4.777 | -3.333 |
| SiH4 | Silane | 1.449 | 4.777 | -3.329 |
| CH3OCH3 | Dimethyl ether | 2.072 | 5.160 | -3.088 |
| HBr | hydrogen bromide | 0.538 | 3.616 | -3.078 |
| CH3Cl | Methyl chloride | 1.346 | 4.416 | -3.070 |
| CH3Cl | Methyl chloride | 1.348 | 4.416 | -3.068 |
| CH2CCH2 | allene | 2.627 | 5.690 | -3.063 |
| CH3CH2OH | Ethanol | 2.051 | 5.112 | -3.062 |
| B2H6 | Diborane | 2.063 | 5.115 | -3.052 |
| B2H6 | Diborane | 2.076 | 5.115 | -3.040 |
| N2O4 | Dinitrogen tetroxide | 3.461 | 6.495 | -3.034 |
| PH3 | Phosphine | 1.346 | 4.237 | -2.891 |
| PH3 | Phosphine | 1.354 | 4.237 | -2.882 |
| P | Phosphorus atom | 0.801 | 3.630 | -2.829 |
| CF3Cl | Methane, chlorotrifluoro- | 1.833 | 4.650 | -2.817 |
| C2N2 | Cyanogen | 2.200 | 5.015 | -2.815 |
| H2S | Hydrogen sulfide | 0.853 | 3.631 | -2.778 |
| H2S | Hydrogen sulfide | 0.858 | 3.631 | -2.772 |
| CH2CO | Ketene | 1.730 | 4.400 | -2.670 |
| C2H4 | Ethylene | 1.557 | 4.188 | -2.631 |
| C2H4O | Ethylene oxide | 1.818 | 4.431 | -2.613 |
| C2H6 | Ethane | 1.624 | 4.226 | -2.602 |
| C2H6 | Ethane | 1.628 | 4.226 | -2.598 |
| CH3NO2 | Methane, nitro- | 2.227 | 4.800 | -2.573 |
| CH3CHO | Acetaldehyde | 1.809 | 4.278 | -2.469 |
| CH3CN | Acetonitrile | 1.813 | 4.280 | -2.466 |
| C3F6 | hexafluoropropene | 3.380 | 5.838 | -2.458 |
| C2H2 | Acetylene | 1.095 | 3.487 | -2.392 |
| CF3CHF2 | pentafluoroethane | 2.251 | 4.623 | -2.372 |
| GeF4 | Germanium tetrafluoride | 1.751 | 4.050 | -2.298 |
| SO2 | Sulfur dioxide | 1.587 | 3.882 | -2.295 |
| CH3NH2 | methyl amine | 1.468 | 3.754 | -2.286 |
| CH3NH2 | methyl amine | 1.470 | 3.754 | -2.284 |
| HCl | Hydrogen chloride | 0.425 | 2.515 | -2.090 |
| N2H4 | Hydrazine | 1.385 | 3.460 | -2.075 |
| O3 | Ozone | 1.073 | 3.079 | -2.007 |
| CH3OH | Methyl alcohol | 1.226 | 3.210 | -1.983 |
| CH3OH | Methyl alcohol | 1.228 | 3.210 | -1.982 |
| HCOOH | Formic acid | 1.382 | 3.319 | -1.938 |
| HCOOH | Formic acid | 1.384 | 3.319 | -1.936 |
| HCOOH | Formic acid | 1.421 | 3.319 | -1.899 |
| SO3 | Sulfur trioxide | 2.463 | 4.297 | -1.834 |
| H2CO | Formaldehyde | 0.955 | 2.770 | -1.815 |
| N2O | Nitrous oxide | 1.254 | 2.998 | -1.744 |
| N2O | Nitrous oxide | 1.255 | 2.998 | -1.743 |
| NO2 | Nitrogen dioxide | 1.190 | 2.910 | -1.720 |
| NO2 | Nitrogen dioxide | 1.194 | 2.910 | -1.717 |
| CH2F2 | Methane, difluoro- | 1.060 | 2.761 | -1.701 |
| NF3 | Nitrogen trifluoride | 1.111 | 2.810 | -1.699 |
| HCN | Hydrogen cyanide | 0.901 | 2.593 | -1.692 |
| HCN | Hydrogen cyanide | 0.904 | 2.593 | -1.690 |
| CHF3 | Methane, trifluoro- | 1.129 | 2.801 | -1.672 |
| CH4 | Methane | 0.822 | 2.448 | -1.626 |
| CH4 | Methane | 0.826 | 2.448 | -1.622 |
| CH3F | Methyl fluoride | 0.951 | 2.540 | -1.589 |
| CH3F | Methyl fluoride | 0.952 | 2.540 | -1.588 |
| PF5 | Phosphorus pentafluoride | 2.066 | 3.650 | -1.584 |
| SF6 | Sulfur Hexafluoride | 2.912 | 4.490 | -1.578 |
| CO2 | Carbon dioxide | 1.035 | 2.507 | -1.472 |
| NH3 | Ammonia | 0.657 | 2.103 | -1.445 |
| NH3 | Ammonia | 0.658 | 2.103 | -1.445 |
| CO | Carbon monoxide | 0.690 | 1.953 | -1.263 |
| NO | Nitric oxide | 0.551 | 1.698 | -1.147 |
| O2 | Oxygen diatomic | 0.471 | 1.562 | -1.090 |
| N2 | Nitrogen diatomic | 0.622 | 1.710 | -1.088 |
| H2O | Water | 0.421 | 1.501 | -1.081 |
| N2 | Nitrogen diatomic | 0.633 | 1.710 | -1.078 |
| N2 | Nitrogen diatomic | 0.634 | 1.710 | -1.076 |
| F2 | Fluorine diatomic | 0.266 | 1.160 | -0.894 |
| HF | Hydrogen fluoride | 0.177 | 0.800 | -0.623 |
| CaO | Calcium monoxide | 8.646 | 2.841 | 5.805 |