|
III.G.11. |
Comparison of polarizabilities for B3LYPultrafine/TZVP
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 8.072 | ||
| NaLi | lithium sodium | 25.543 | 39.999 | -14.456 |
| K | Potassium atom | 31.958 | 43.400 | -11.442 |
| SiH3Cl | chlorosilane | 5.045 | 9.113 | -4.069 |
| ClF3 | Chlorine trifluoride | 3.426 | 7.483 | -4.057 |
| ClF3 | Chlorine trifluoride | 4.022 | 7.483 | -3.461 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.851 | 17.886 | -3.035 |
| AsCl3 | Arsenous trichloride | 8.811 | 11.370 | -2.559 |
| CSe2 | Carbon diselenide | 8.972 | 11.269 | -2.298 |
| BCl3 | Borane, trichloro- | 6.508 | 8.700 | -2.192 |
| CS2 | Carbon disulfide | 6.683 | 8.749 | -2.065 |
| CH2Br2 | dibromomethane | 6.702 | 8.680 | -1.978 |
| Br2 | Bromine diatomic | 4.471 | 6.431 | -1.961 |
| CCl4 | Carbon tetrachloride | 8.119 | 10.002 | -1.883 |
| Cl2 | Chlorine diatomic | 2.749 | 4.610 | -1.861 |
| CH2Cl2 | Methylene chloride | 4.810 | 6.659 | -1.849 |
| P | Phosphorus atom | 1.818 | 3.630 | -1.812 |
| HCCCl | Chloroacetylene | 4.301 | 6.070 | -1.768 |
| CHCl3 | Chloroform | 6.440 | 8.129 | -1.690 |
| As4 | Arsenic tetramer | 15.632 | 17.293 | -1.661 |
| H2Se | Hydrogen selenide | 3.114 | 4.770 | -1.656 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.849 | 8.401 | -1.551 |
| HBr | hydrogen bromide | 2.066 | 3.616 | -1.549 |
| CH3Br | methyl bromide | 4.171 | 5.610 | -1.439 |
| BrCN | Cyanogen bromide | 4.438 | 5.824 | -1.386 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.651 | 8.000 | -1.350 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.289 | 15.610 | -1.321 |
| H2S | Hydrogen sulfide | 2.346 | 3.631 | -1.284 |
| H2S | Hydrogen sulfide | 2.347 | 3.631 | -1.284 |
| CF2Cl2 | difluorodichloromethane | 5.096 | 6.370 | -1.275 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.246 | 6.499 | -1.254 |
| CH3SCH3 | Dimethyl sulfide | 6.306 | 7.550 | -1.244 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.279 | 6.499 | -1.220 |
| C2H4S | Thiirane | 5.726 | 6.910 | -1.184 |
| AsH3 | Arsine | 4.301 | 5.468 | -1.167 |
| HCl | Hydrogen chloride | 1.362 | 2.515 | -1.153 |
| HCl | Hydrogen chloride | 1.362 | 2.515 | -1.153 |
| CF3Br | Bromotrifluoromethane | 4.519 | 5.650 | -1.131 |
| CH3CH2SH | ethanethiol | 6.270 | 7.380 | -1.109 |
| CH3Cl | Methyl chloride | 3.318 | 4.416 | -1.098 |
| CH3Cl | Methyl chloride | 3.318 | 4.416 | -1.098 |
| OCS | Carbonyl sulfide | 4.018 | 5.090 | -1.072 |
| CH2ClCH2OH | 2-Chloroethanol | 5.814 | 6.880 | -1.066 |
| C2H5Br | Ethyl bromide | 6.230 | 7.280 | -1.050 |
| CH3CH2SH | ethanethiol | 6.337 | 7.380 | -1.042 |
| CF3Cl | Methane, chlorotrifluoro- | 3.630 | 4.650 | -1.020 |
| C2H6O2S | Dimethyl sulfone | 7.432 | 8.401 | -0.969 |
| Si2H6 | disilane | 8.444 | 9.410 | -0.966 |
| N2O4 | Dinitrogen tetroxide | 5.545 | 6.495 | -0.950 |
| CH3CH2CH2CN | Butanenitrile | 7.480 | 8.400 | -0.920 |
| O3 | Ozone | 2.205 | 3.079 | -0.874 |
| CH3CCH | propyne | 4.680 | 5.550 | -0.870 |
| C6H5CHO | benzaldehyde | 11.935 | 12.800 | -0.865 |
| CH3SH | Methanethiol | 4.333 | 5.186 | -0.854 |
| CH3SH | Methanethiol | 4.333 | 5.186 | -0.854 |
| CHCCH2CH3 | 1-Butyne | 6.559 | 7.410 | -0.851 |
| C9H20 | Nonane | 16.553 | 17.370 | -0.818 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.169 | 7.969 | -0.800 |
| C2H2 | Acetylene | 2.692 | 3.487 | -0.795 |
| C2H2 | Acetylene | 2.692 | 3.487 | -0.795 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.909 | 7.700 | -0.791 |
| SiH4 | Silane | 3.987 | 4.777 | -0.790 |
| SiH4 | Silane | 3.987 | 4.777 | -0.790 |
| CH2CO | Ketene | 3.610 | 4.400 | -0.790 |
| N2H4 | Hydrazine | 2.676 | 3.460 | -0.784 |
| SeF6 | Selenium hexafluoride | 4.541 | 5.320 | -0.778 |
| SO2 | Sulfur dioxide | 3.121 | 3.882 | -0.761 |
| SO2 | Sulfur dioxide | 3.121 | 3.882 | -0.761 |
| CH2CHCHO | Acrolein | 5.620 | 6.379 | -0.759 |
| C2N2 | Cyanogen | 4.267 | 5.015 | -0.748 |
| C4H4O | Furan | 6.495 | 7.230 | -0.735 |
| C5H8O | Cyclopentanone | 8.520 | 9.250 | -0.730 |
| C4H10O | Methyl propyl ether | 8.141 | 8.860 | -0.719 |
| C10H22 | Decane | 18.382 | 19.100 | -0.718 |
| C4H5N | Pyrrole | 7.223 | 7.940 | -0.717 |
| C5H10O | 3-Pentanone | 9.238 | 9.930 | -0.691 |
| GeF4 | Germanium tetrafluoride | 3.365 | 4.050 | -0.684 |
| C10H8 | naphthalene | 16.716 | 17.400 | -0.684 |
| C6H12 | hex-1-ene | 10.987 | 11.650 | -0.663 |
| PH3 | Phosphine | 3.578 | 4.237 | -0.658 |
| PH3 | Phosphine | 3.580 | 4.237 | -0.657 |
| SF6 | Sulfur Hexafluoride | 3.835 | 4.490 | -0.655 |
| CF3CHF2 | pentafluoroethane | 3.970 | 4.623 | -0.653 |
| NO2 | Nitrogen dioxide | 2.264 | 2.910 | -0.647 |
| NO2 | Nitrogen dioxide | 2.264 | 2.910 | -0.647 |
| C6H4Cl2 | 1,3-dichlorobenzene | 13.084 | 13.729 | -0.645 |
| CH3OCH3 | Dimethyl ether | 4.523 | 5.160 | -0.636 |
| CH3CH2OH | Ethanol | 4.500 | 5.112 | -0.612 |
| C2H4 | Ethylene | 3.579 | 4.188 | -0.609 |
| C2H4 | Ethylene | 3.579 | 4.188 | -0.609 |
| NH3 | Ammonia | 1.502 | 2.103 | -0.600 |
| NH3 | Ammonia | 1.502 | 2.103 | -0.600 |
| N2O | Nitrous oxide | 2.398 | 2.998 | -0.600 |
| N2O | Nitrous oxide | 2.398 | 2.998 | -0.600 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.454 | 8.049 | -0.596 |
| SO3 | Sulfur trioxide | 3.707 | 4.297 | -0.590 |
| CH2F2 | Methane, difluoro- | 2.171 | 2.761 | -0.590 |
| C3H4N2 | 1H-Imidazole | 6.506 | 7.090 | -0.584 |
| NF3 | Nitrogen trifluoride | 2.225 | 2.810 | -0.584 |
| CH2CHCHO | Acrolein | 5.801 | 6.379 | -0.579 |
| C2H5CN | ethyl cyanide | 5.664 | 6.240 | -0.576 |
| C2H4O | Ethylene oxide | 3.859 | 4.431 | -0.572 |
| CH3NO2 | Methane, nitro- | 4.235 | 4.800 | -0.565 |
| CHF3 | Methane, trifluoro- | 2.238 | 2.801 | -0.563 |
| CH3CH2CHO | Propanal | 5.799 | 6.350 | -0.551 |
| B2H6 | Diborane | 4.565 | 5.115 | -0.551 |
| B2H6 | Diborane | 4.565 | 5.115 | -0.550 |
| H2O | Water | 0.955 | 1.501 | -0.546 |
| H2O | Water | 0.955 | 1.501 | -0.546 |
| C6H6 | Benzene | 9.415 | 9.959 | -0.544 |
| HCN | Hydrogen cyanide | 2.052 | 2.593 | -0.541 |
| HCN | Hydrogen cyanide | 2.052 | 2.593 | -0.541 |
| C4H2 | Diacetylene | 6.270 | 6.811 | -0.540 |
| H2CO | Formaldehyde | 2.231 | 2.770 | -0.539 |
| H2CO | Formaldehyde | 2.231 | 2.770 | -0.539 |
| CH3OH | Methyl alcohol | 2.680 | 3.210 | -0.530 |
| CH3OH | Methyl alcohol | 2.680 | 3.210 | -0.529 |
| BF3 | Borane, trifluoro- | 1.912 | 2.420 | -0.508 |
| HCOOC2H5 | Ethyl formate | 6.373 | 6.880 | -0.508 |
| C4H10O | Ethoxy ethane | 8.229 | 8.730 | -0.500 |
| CH3CH2CH2CH3 | Butane | 7.523 | 8.020 | -0.497 |
| C3H6 | Cyclopropane | 5.147 | 5.640 | -0.493 |
| C3H6 | Cyclopropane | 5.148 | 5.640 | -0.492 |
| CH2CHCH3 | Propene | 5.498 | 5.990 | -0.492 |
| C4H8O2 | Ethyl acetate | 8.128 | 8.620 | -0.492 |
| CH2CHCH3 | Propene | 5.498 | 5.990 | -0.491 |
| HCOOH | Formic acid | 2.829 | 3.319 | -0.490 |
| HCOOH | Formic acid | 2.830 | 3.319 | -0.490 |
| CH2CHCH2CH3 | 1-Butene | 7.342 | 7.830 | -0.488 |
| CH3NH2 | methyl amine | 3.276 | 3.754 | -0.477 |
| CH3NH2 | methyl amine | 3.276 | 3.754 | -0.477 |
| CH3COCH3 | Acetone | 5.802 | 6.270 | -0.467 |
| HCOOH | Formic acid | 2.883 | 3.319 | -0.436 |
| C3H7OH | 1-Propanol | 6.245 | 6.670 | -0.424 |
| PF5 | Phosphorus pentafluoride | 3.226 | 3.650 | -0.424 |
| CO2 | Carbon dioxide | 2.086 | 2.507 | -0.421 |
| CO2 | Carbon dioxide | 2.086 | 2.507 | -0.421 |
| O2 | Oxygen diatomic | 1.150 | 1.562 | -0.412 |
| O2 | Oxygen diatomic | 1.150 | 1.562 | -0.412 |
| CH3F | Methyl fluoride | 2.131 | 2.540 | -0.409 |
| CH3F | Methyl fluoride | 2.131 | 2.540 | -0.409 |
| NO | Nitric oxide | 1.290 | 1.698 | -0.408 |
| NO | Nitric oxide | 1.290 | 1.698 | -0.408 |
| CH3CN | Acetonitrile | 3.884 | 4.280 | -0.396 |
| C3H6O3 | 1,3,5-Trioxane | 6.626 | 7.020 | -0.393 |
| H2 | Hydrogen diatomic | 0.439 | 0.787 | -0.349 |
| F2 | Fluorine diatomic | 0.813 | 1.160 | -0.347 |
| F2 | Fluorine diatomic | 0.813 | 1.160 | -0.347 |
| HF | Hydrogen fluoride | 0.479 | 0.800 | -0.321 |
| CH2CCH2 | allene | 5.370 | 5.690 | -0.320 |
| CH4 | Methane | 2.142 | 2.448 | -0.306 |
| CH4 | Methane | 2.143 | 2.448 | -0.305 |
| C2H6 | Ethane | 3.931 | 4.226 | -0.295 |
| C2H6 | Ethane | 3.931 | 4.226 | -0.295 |
| C2H6 | Ethane | 3.931 | 4.226 | -0.295 |
| CO | Carbon monoxide | 1.689 | 1.953 | -0.264 |
| N2 | Nitrogen diatomic | 1.449 | 1.710 | -0.261 |
| N2 | Nitrogen diatomic | 1.449 | 1.710 | -0.261 |
| N2 | Nitrogen diatomic | 1.449 | 1.710 | -0.261 |
| C3F6 | hexafluoropropene | 5.621 | 5.838 | -0.218 |
| CH3CHO | Acetaldehyde | 4.082 | 4.278 | -0.196 |
| C3H8 | Propane | 5.735 | 5.921 | -0.187 |
| C3H8 | Propane | 5.735 | 5.921 | -0.187 |
| GeH4 | Germane | 4.625 | 4.770 | -0.145 |
| GeH4 | Germane | 4.625 | 4.770 | -0.145 |
| H2+ | Hydrogen cation | 0.331 | 0.469 | -0.139 |
| C60 | Buckminsterfullerene | 78.961 | 79.000 | -0.039 |
| N2 | Nitrogen diatomic | 2.096 | 1.710 | 0.386 |
| C10H8 | Azulene | 18.326 | 15.520 | 2.806 |
| CaO | Calcium monoxide | 11.584 | 2.841 | 8.744 |