|
III.G.11. |
Comparison of polarizabilities for PBEPBEultrafine/cc-pVTZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 8.466 | ||
| NaLi | lithium sodium | 32.989 | 39.999 | -7.011 |
| ClF3 | Chlorine trifluoride | 3.493 | 7.483 | -3.991 |
| ClF3 | Chlorine trifluoride | 3.980 | 7.483 | -3.503 |
| SiH3Cl | chlorosilane | 5.894 | 9.113 | -3.219 |
| CSe2 | Carbon diselenide | 9.453 | 11.269 | -1.816 |
| CS2 | Carbon disulfide | 7.039 | 8.749 | -1.710 |
| PBr3 | Phosphorus tribromide | 12.788 | 14.380 | -1.592 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.343 | 8.881 | -1.537 |
| BeH2 | beryllium dihydride | 2.924 | 4.340 | -1.416 |
| AsCl3 | Arsenous trichloride | 10.006 | 11.370 | -1.364 |
| BCl3 | Borane, trichloro- | 7.370 | 8.700 | -1.330 |
| Cl2CS | Thiophosgene | 8.267 | 9.573 | -1.306 |
| HCCCl | Chloroacetylene | 4.786 | 6.070 | -1.284 |
| CH2Br2 | dibromomethane | 7.405 | 8.680 | -1.275 |
| CH2Cl2 | Methylene chloride | 5.405 | 6.659 | -1.254 |
| Cl2 | Chlorine diatomic | 3.417 | 4.610 | -1.193 |
| Br2 | Bromine diatomic | 5.321 | 6.431 | -1.110 |
| H2Se | Hydrogen selenide | 3.701 | 4.770 | -1.069 |
| BrCN | Cyanogen bromide | 4.794 | 5.824 | -1.030 |
| HBr | hydrogen bromide | 2.630 | 3.616 | -0.986 |
| CH3Br | methyl bromide | 4.625 | 5.610 | -0.985 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.427 | 8.401 | -0.974 |
| C2H4S | Thiirane | 5.937 | 6.910 | -0.972 |
| CCl4 | Carbon tetrachloride | 9.031 | 10.002 | -0.971 |
| N2O4 | Dinitrogen tetroxide | 5.540 | 6.495 | -0.955 |
| O3 | Ozone | 2.133 | 3.079 | -0.946 |
| P | Phosphorus atom | 2.685 | 3.630 | -0.945 |
| CHCl3 | Chloroform | 7.210 | 8.129 | -0.920 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.676 | 6.499 | -0.824 |
| OCS | Carbonyl sulfide | 4.270 | 5.090 | -0.821 |
| H2S | Hydrogen sulfide | 2.834 | 3.631 | -0.797 |
| H2S | Hydrogen sulfide | 2.834 | 3.631 | -0.796 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.713 | 6.499 | -0.786 |
| CH3SCH3 | Dimethyl sulfide | 6.774 | 7.550 | -0.776 |
| CF2Cl2 | difluorodichloromethane | 5.606 | 6.370 | -0.765 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.239 | 8.000 | -0.761 |
| CF3Br | Bromotrifluoromethane | 4.904 | 5.650 | -0.746 |
| HCl | Hydrogen chloride | 1.800 | 2.515 | -0.714 |
| HCl | Hydrogen chloride | 1.800 | 2.515 | -0.714 |
| BBr3 | Boron tribromide | 10.647 | 11.351 | -0.704 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.908 | 15.610 | -0.702 |
| CH3Cl | Methyl chloride | 3.722 | 4.416 | -0.694 |
| CH3Cl | Methyl chloride | 3.722 | 4.416 | -0.694 |
| CF3Cl | Methane, chlorotrifluoro- | 3.965 | 4.650 | -0.685 |
| CH2CO | Ketene | 3.723 | 4.400 | -0.676 |
| C2H6O2S | Dimethyl sulfone | 7.727 | 8.401 | -0.674 |
| CH3CH2SH | ethanethiol | 6.709 | 7.380 | -0.671 |
| NO2 | Nitrogen dioxide | 2.242 | 2.910 | -0.669 |
| NO2 | Nitrogen dioxide | 2.242 | 2.910 | -0.669 |
| AsH3 | Arsine | 4.823 | 5.468 | -0.645 |
| As4 | Arsenic tetramer | 16.656 | 17.293 | -0.637 |
| C4H4O | Furan | 6.617 | 7.230 | -0.613 |
| C4H5N | Pyrrole | 7.327 | 7.940 | -0.613 |
| SO2 | Sulfur dioxide | 3.278 | 3.882 | -0.605 |
| SO2 | Sulfur dioxide | 3.278 | 3.882 | -0.605 |
| CH2ClCH2OH | 2-Chloroethanol | 6.281 | 6.880 | -0.599 |
| C2H5Br | Ethyl bromide | 6.687 | 7.280 | -0.594 |
| CH3CH2SH | ethanethiol | 6.789 | 7.380 | -0.591 |
| C6H5CHO | benzaldehyde | 12.220 | 12.800 | -0.581 |
| C2H2 | Acetylene | 2.917 | 3.487 | -0.570 |
| C2H2 | Acetylene | 2.917 | 3.487 | -0.570 |
| CH3CCH | propyne | 4.984 | 5.550 | -0.566 |
| N2O | Nitrous oxide | 2.436 | 2.998 | -0.562 |
| N2O | Nitrous oxide | 2.436 | 2.998 | -0.562 |
| N2H4 | Hydrazine | 2.902 | 3.460 | -0.558 |
| CH2CHCHO | Acrolein | 5.824 | 6.379 | -0.555 |
| CH3CH2CH2CN | Butanenitrile | 7.851 | 8.400 | -0.549 |
| C2H4 | Ethylene | 3.658 | 4.188 | -0.529 |
| C2H4 | Ethylene | 3.658 | 4.188 | -0.529 |
| NF3 | Nitrogen trifluoride | 2.291 | 2.810 | -0.519 |
| CHCCH2CH3 | 1-Butyne | 6.917 | 7.410 | -0.493 |
| SeF6 | Selenium hexafluoride | 4.845 | 5.320 | -0.474 |
| C2N2 | Cyanogen | 4.550 | 5.015 | -0.465 |
| CH3NO2 | Methane, nitro- | 4.344 | 4.800 | -0.455 |
| SO3 | Sulfur trioxide | 3.852 | 4.297 | -0.446 |
| C3H4N2 | 1H-Imidazole | 6.645 | 7.090 | -0.445 |
| F2SO | Thionyl Fluoride | 3.484 | 3.927 | -0.443 |
| C6H6 | Benzene | 9.530 | 9.959 | -0.430 |
| C10H8 | naphthalene | 16.972 | 17.400 | -0.427 |
| O2 | Oxygen diatomic | 1.137 | 1.562 | -0.425 |
| O2 | Oxygen diatomic | 1.137 | 1.562 | -0.425 |
| C2H4O | Ethylene oxide | 4.013 | 4.431 | -0.418 |
| CH3SH | Methanethiol | 4.769 | 5.186 | -0.417 |
| CH3SH | Methanethiol | 4.769 | 5.186 | -0.417 |
| NH2CH2CH2CH3 | 1-Propanamine | 7.285 | 7.700 | -0.415 |
| CH2CHCHO | Acrolein | 5.966 | 6.379 | -0.414 |
| H2O | Water | 1.092 | 1.501 | -0.409 |
| CH2F2 | Methane, difluoro- | 2.352 | 2.761 | -0.409 |
| H2O | Water | 1.093 | 1.501 | -0.408 |
| NH3 | Ammonia | 1.697 | 2.103 | -0.406 |
| NH3 | Ammonia | 1.697 | 2.103 | -0.405 |
| C3H6 | Cyclopropane | 5.235 | 5.640 | -0.405 |
| C3H6 | Cyclopropane | 5.236 | 5.640 | -0.404 |
| SF6 | Sulfur Hexafluoride | 4.095 | 4.490 | -0.395 |
| HCN | Hydrogen cyanide | 2.200 | 2.593 | -0.393 |
| HCN | Hydrogen cyanide | 2.200 | 2.593 | -0.393 |
| CHF3 | Methane, trifluoro- | 2.408 | 2.801 | -0.392 |
| NO | Nitric oxide | 1.307 | 1.698 | -0.391 |
| NO | Nitric oxide | 1.307 | 1.698 | -0.391 |
| CF3CHF2 | pentafluoroethane | 4.238 | 4.623 | -0.386 |
| C5H8O | Cyclopentanone | 8.865 | 9.250 | -0.384 |
| H2CO | Formaldehyde | 2.387 | 2.770 | -0.382 |
| H2CO | Formaldehyde | 2.388 | 2.770 | -0.382 |
| CH3CH2COOH | Propanoic Acid | 6.586 | 6.960 | -0.374 |
| CHONH2 | formamide | 3.714 | 4.080 | -0.365 |
| CHONH2 | formamide | 3.715 | 4.080 | -0.365 |
| F2 | Fluorine diatomic | 0.806 | 1.160 | -0.355 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.616 | 7.969 | -0.353 |
| CH3CH2OH | Ethanol | 4.777 | 5.112 | -0.335 |
| CH2CHCH3 | Propene | 5.656 | 5.990 | -0.333 |
| CH2CHCH3 | Propene | 5.657 | 5.990 | -0.332 |
| HCOOH | Formic acid | 2.998 | 3.319 | -0.321 |
| HCOOH | Formic acid | 2.998 | 3.319 | -0.321 |
| CH3OH | Methyl alcohol | 2.896 | 3.210 | -0.314 |
| CH3OH | Methyl alcohol | 2.897 | 3.210 | -0.313 |
| C60 | Buckminsterfullerene | 78.693 | 79.000 | -0.307 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 17.582 | 17.886 | -0.304 |
| C2H5CN | ethyl cyanide | 5.942 | 6.240 | -0.298 |
| GeF4 | Germanium tetrafluoride | 3.752 | 4.050 | -0.298 |
| CO2 | Carbon dioxide | 2.213 | 2.507 | -0.294 |
| CO2 | Carbon dioxide | 2.213 | 2.507 | -0.294 |
| CH3OCH3 | Dimethyl ether | 4.866 | 5.160 | -0.294 |
| CH3CH2CHO | Propanal | 6.083 | 6.350 | -0.266 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.785 | 8.049 | -0.265 |
| BF3 | Borane, trifluoro- | 2.162 | 2.420 | -0.258 |
| HCOOH | Formic acid | 3.067 | 3.319 | -0.253 |
| N2 | Nitrogen diatomic | 1.463 | 1.710 | -0.247 |
| N2 | Nitrogen diatomic | 1.463 | 1.710 | -0.247 |
| N2 | Nitrogen diatomic | 1.463 | 1.710 | -0.247 |
| HF | Hydrogen fluoride | 0.558 | 0.800 | -0.243 |
| CH2CHCH2CH3 | 1-Butene | 7.591 | 7.830 | -0.239 |
| CH3NH2 | methyl amine | 3.518 | 3.754 | -0.235 |
| CH3NH2 | methyl amine | 3.518 | 3.754 | -0.235 |
| CO | Carbon monoxide | 1.728 | 1.953 | -0.225 |
| CH3F | Methyl fluoride | 2.316 | 2.540 | -0.223 |
| CH3F | Methyl fluoride | 2.317 | 2.540 | -0.223 |
| C5H10O | 3-Pentanone | 9.709 | 9.930 | -0.221 |
| CH2CCH2 | allene | 5.476 | 5.690 | -0.214 |
| C6H12 | hex-1-ene | 11.437 | 11.650 | -0.213 |
| C4H10O | Methyl propyl ether | 8.651 | 8.860 | -0.209 |
| PH3 | Phosphine | 4.047 | 4.237 | -0.190 |
| PH3 | Phosphine | 4.047 | 4.237 | -0.190 |
| CH3CN | Acetonitrile | 4.100 | 4.280 | -0.179 |
| SiH4 | Silane | 4.601 | 4.777 | -0.177 |
| SiH4 | Silane | 4.602 | 4.777 | -0.176 |
| H2 | Hydrogen diatomic | 0.613 | 0.787 | -0.174 |
| CH3COCH3 | Acetone | 6.099 | 6.270 | -0.170 |
| C6H15N | triethylamine | 13.225 | 13.380 | -0.155 |
| HCOOC2H5 | Ethyl formate | 6.727 | 6.880 | -0.153 |
| Si2H6 | disilane | 9.260 | 9.410 | -0.150 |
| CH3CH2CH2CH3 | Butane | 7.881 | 8.020 | -0.139 |
| B2H6 | Diborane | 4.983 | 5.115 | -0.132 |
| B2H6 | Diborane | 4.984 | 5.115 | -0.131 |
| PF5 | Phosphorus pentafluoride | 3.520 | 3.650 | -0.130 |
| CH4 | Methane | 2.327 | 2.448 | -0.121 |
| CH4 | Methane | 2.328 | 2.448 | -0.120 |
| C2H6 | Ethane | 4.113 | 4.226 | -0.113 |
| C4H10O | 1-Butanol | 8.480 | 8.570 | -0.089 |
| C3H7OH | 1-Propanol | 6.591 | 6.670 | -0.079 |
| C4H2 | Diacetylene | 6.738 | 6.811 | -0.073 |
| C2H6 | Ethane | 4.160 | 4.226 | -0.066 |
| C2H6 | Ethane | 4.160 | 4.226 | -0.066 |
| C2H6 | Ethane | 4.160 | 4.226 | -0.066 |
| H2+ | Hydrogen cation | 0.411 | 0.469 | -0.058 |
| C3H6O3 | 1,3,5-Trioxane | 6.979 | 7.020 | -0.041 |
| C4H8O2 | Ethyl acetate | 8.606 | 8.620 | -0.014 |
| C6H4Cl2 | 1,3-dichlorobenzene | 13.735 | 13.729 | 0.005 |
| C4H10O | Ethoxy ethane | 8.741 | 8.730 | 0.011 |
| CH3CHO | Acetaldehyde | 4.320 | 4.278 | 0.042 |
| C9H20 | Nonane | 17.436 | 17.370 | 0.066 |
| C3F6 | hexafluoropropene | 5.922 | 5.838 | 0.083 |
| C3H8 | Propane | 6.019 | 5.921 | 0.097 |
| C3H8 | Propane | 6.019 | 5.921 | 0.097 |
| C3H7OC3H7 | di-n-propyl ether | 12.371 | 12.219 | 0.152 |
| GeH4 | Germane | 5.019 | 4.770 | 0.249 |
| N2 | Nitrogen diatomic | 1.960 | 1.710 | 0.250 |
| GeH4 | Germane | 5.020 | 4.770 | 0.250 |
| C10H22 | Decane | 19.379 | 19.100 | 0.280 |
| C24H12 | Coronene | 44.696 | 42.499 | 2.197 |
| C10H8 | Azulene | 18.385 | 15.520 | 2.865 |
| CaO | Calcium monoxide | 8.142 | 2.841 | 5.301 |