|
III.G.11. |
Comparison of polarizabilities for B2PLYP=FULL/cc-pVTZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 8.023 | ||
| NaLi | lithium sodium | 32.486 | 39.999 | -7.513 |
| ClF3 | Chlorine trifluoride | 3.906 | 7.483 | -3.577 |
| SiH3Cl | chlorosilane | 5.556 | 9.113 | -3.557 |
| N2 | Nitrogen diatomic | -0.451 | 1.710 | -2.161 |
| CSe2 | Carbon diselenide | 9.457 | 11.269 | -1.813 |
| AsCl3 | Arsenous trichloride | 9.601 | 11.370 | -1.770 |
| CS2 | Carbon disulfide | 7.053 | 8.749 | -1.696 |
| BCl3 | Borane, trichloro- | 7.057 | 8.700 | -1.643 |
| CH2Br2 | dibromomethane | 7.085 | 8.680 | -1.595 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.131 | 15.610 | -1.479 |
| CH2Cl2 | Methylene chloride | 5.199 | 6.659 | -1.461 |
| HCCCl | Chloroacetylene | 4.611 | 6.070 | -1.459 |
| CCl4 | Carbon tetrachloride | 8.633 | 10.002 | -1.369 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.043 | 8.401 | -1.358 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.532 | 17.886 | -1.353 |
| Cl2 | Chlorine diatomic | 3.377 | 4.610 | -1.233 |
| CHCl3 | Chloroform | 6.898 | 8.129 | -1.231 |
| BrCN | Cyanogen bromide | 4.595 | 5.824 | -1.229 |
| Br2 | Bromine diatomic | 5.219 | 6.431 | -1.212 |
| H2Se | Hydrogen selenide | 3.565 | 4.770 | -1.205 |
| C2H4S | Thiirane | 5.766 | 6.910 | -1.144 |
| C6H5CHO | benzaldehyde | 11.660 | 12.800 | -1.140 |
| CH3Br | methyl bromide | 4.480 | 5.610 | -1.130 |
| C2H6O2S | Dimethyl sulfone | 7.293 | 8.401 | -1.107 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.399 | 6.499 | -1.100 |
| C10H8 | naphthalene | 16.313 | 17.400 | -1.087 |
| HBr | hydrogen bromide | 2.543 | 3.616 | -1.072 |
| N2O4 | Dinitrogen tetroxide | 5.436 | 6.495 | -1.059 |
| CH3SCH3 | Dimethyl sulfide | 6.501 | 7.550 | -1.049 |
| CF2Cl2 | difluorodichloromethane | 5.341 | 6.370 | -1.029 |
| P | Phosphorus atom | 2.612 | 3.630 | -1.018 |
| CF3Br | Bromotrifluoromethane | 4.636 | 5.650 | -1.014 |
| O3 | Ozone | 2.068 | 3.079 | -1.011 |
| CH3CH2CH2CN | Butanenitrile | 7.448 | 8.400 | -0.952 |
| CH3CH2SH | ethanethiol | 6.429 | 7.380 | -0.951 |
| SeF6 | Selenium hexafluoride | 4.401 | 5.320 | -0.919 |
| C9H20 | Nonane | 16.464 | 17.370 | -0.907 |
| As4 | Arsenic tetramer | 16.388 | 17.293 | -0.905 |
| CH2ClCH2OH | 2-Chloroethanol | 5.985 | 6.880 | -0.895 |
| CH3CH2SH | ethanethiol | 6.486 | 7.380 | -0.894 |
| CF3Cl | Methane, chlorotrifluoro- | 3.757 | 4.650 | -0.893 |
| C2H5Br | Ethyl bromide | 6.392 | 7.280 | -0.888 |
| H2S | Hydrogen sulfide | 2.747 | 3.631 | -0.884 |
| H2S | Hydrogen sulfide | 2.747 | 3.631 | -0.883 |
| C4H5N | Pyrrole | 7.076 | 7.940 | -0.863 |
| AsH3 | Arsine | 4.610 | 5.468 | -0.858 |
| C4H4O | Furan | 6.373 | 7.230 | -0.857 |
| OCS | Carbonyl sulfide | 4.238 | 5.090 | -0.852 |
| CH2CHCHO | Acrolein | 5.530 | 6.379 | -0.849 |
| CHCCH2CH3 | 1-Butyne | 6.562 | 7.410 | -0.848 |
| C5H8O | Cyclopentanone | 8.427 | 9.250 | -0.822 |
| C6H12 | hex-1-ene | 10.829 | 11.650 | -0.821 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.880 | 7.700 | -0.820 |
| CH3Cl | Methyl chloride | 3.604 | 4.416 | -0.812 |
| C10H22 | Decane | 18.288 | 19.100 | -0.812 |
| CH3Cl | Methyl chloride | 3.605 | 4.416 | -0.811 |
| CH3CCH | propyne | 4.740 | 5.550 | -0.810 |
| C5H10O | 3-Pentanone | 9.162 | 9.930 | -0.768 |
| HCl | Hydrogen chloride | 1.754 | 2.515 | -0.760 |
| CH2CO | Ketene | 3.642 | 4.400 | -0.757 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.222 | 7.969 | -0.748 |
| C6H6 | Benzene | 9.221 | 9.959 | -0.739 |
| CH3CH2COOH | Propanoic Acid | 6.225 | 6.960 | -0.735 |
| Si2H6 | disilane | 8.678 | 9.410 | -0.732 |
| SF6 | Sulfur Hexafluoride | 3.760 | 4.490 | -0.730 |
| C4H10O | Methyl propyl ether | 8.141 | 8.860 | -0.719 |
| C3H4N2 | 1H-Imidazole | 6.378 | 7.090 | -0.712 |
| N2H4 | Hydrazine | 2.757 | 3.460 | -0.703 |
| CH2CHCHO | Acrolein | 5.681 | 6.379 | -0.698 |
| NO2 | Nitrogen dioxide | 2.221 | 2.910 | -0.690 |
| NO2 | Nitrogen dioxide | 2.221 | 2.910 | -0.689 |
| SO2 | Sulfur dioxide | 3.205 | 3.882 | -0.678 |
| C2N2 | Cyanogen | 4.347 | 5.015 | -0.667 |
| CF3CHF2 | pentafluoroethane | 3.958 | 4.623 | -0.666 |
| NF3 | Nitrogen trifluoride | 2.144 | 2.810 | -0.665 |
| C2H2 | Acetylene | 2.831 | 3.487 | -0.656 |
| C2H4 | Ethylene | 3.532 | 4.188 | -0.656 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.395 | 8.049 | -0.654 |
| GeF4 | Germanium tetrafluoride | 3.400 | 4.050 | -0.650 |
| CH3NO2 | Methane, nitro- | 4.170 | 4.800 | -0.630 |
| C3H6 | Cyclopropane | 5.028 | 5.640 | -0.612 |
| CH2CHCH2CH3 | 1-Butene | 7.221 | 7.830 | -0.609 |
| CH3CH2CHO | Propanal | 5.741 | 6.350 | -0.609 |
| C2H4O | Ethylene oxide | 3.829 | 4.431 | -0.602 |
| CH3CH2OH | Ethanol | 4.514 | 5.112 | -0.599 |
| CH2CHCH3 | Propene | 5.397 | 5.990 | -0.593 |
| CH3OCH3 | Dimethyl ether | 4.574 | 5.160 | -0.586 |
| C2H5CN | ethyl cyanide | 5.655 | 6.240 | -0.585 |
| N2O | Nitrous oxide | 2.414 | 2.998 | -0.584 |
| N2O | Nitrous oxide | 2.415 | 2.998 | -0.583 |
| SO3 | Sulfur trioxide | 3.717 | 4.297 | -0.581 |
| CH3SH | Methanethiol | 4.606 | 5.186 | -0.580 |
| CH3SH | Methanethiol | 4.607 | 5.186 | -0.580 |
| C6H4Cl2 | 1,3-dichlorobenzene | 13.159 | 13.729 | -0.571 |
| C4H10O | 1-Butanol | 8.008 | 8.570 | -0.561 |
| CH2F2 | Methane, difluoro- | 2.205 | 2.761 | -0.556 |
| CHF3 | Methane, trifluoro- | 2.252 | 2.801 | -0.548 |
| CH3CH2CH2CH3 | Butane | 7.481 | 8.020 | -0.539 |
| HCOOC2H5 | Ethyl formate | 6.350 | 6.880 | -0.530 |
| CH3COCH3 | Acetone | 5.755 | 6.270 | -0.515 |
| C4H8O2 | Ethyl acetate | 8.105 | 8.620 | -0.515 |
| C4H10O | Ethoxy ethane | 8.220 | 8.730 | -0.510 |
| H2CO | Formaldehyde | 2.263 | 2.770 | -0.506 |
| H2CO | Formaldehyde | 2.265 | 2.770 | -0.504 |
| NH3 | Ammonia | 1.613 | 2.103 | -0.489 |
| NH3 | Ammonia | 1.614 | 2.103 | -0.488 |
| HCOOH | Formic acid | 2.837 | 3.319 | -0.482 |
| HCOOH | Formic acid | 2.837 | 3.319 | -0.482 |
| SiH4 | Silane | 4.303 | 4.777 | -0.475 |
| SiH4 | Silane | 4.303 | 4.777 | -0.475 |
| C3H6O3 | 1,3,5-Trioxane | 6.545 | 7.020 | -0.475 |
| CH3OH | Methyl alcohol | 2.742 | 3.210 | -0.468 |
| CH3OH | Methyl alcohol | 2.742 | 3.210 | -0.468 |
| HCN | Hydrogen cyanide | 2.131 | 2.593 | -0.462 |
| HCN | Hydrogen cyanide | 2.132 | 2.593 | -0.461 |
| H2O | Water | 1.042 | 1.501 | -0.459 |
| H2O | Water | 1.042 | 1.501 | -0.459 |
| O2 | Oxygen diatomic | 1.117 | 1.562 | -0.445 |
| O2 | Oxygen diatomic | 1.117 | 1.562 | -0.445 |
| C3H7OH | 1-Propanol | 6.231 | 6.670 | -0.439 |
| HCOOH | Formic acid | 2.890 | 3.319 | -0.430 |
| C4H2 | Diacetylene | 6.386 | 6.811 | -0.425 |
| PF5 | Phosphorus pentafluoride | 3.228 | 3.650 | -0.421 |
| CH3NH2 | methyl amine | 3.337 | 3.754 | -0.416 |
| CH3NH2 | methyl amine | 3.337 | 3.754 | -0.416 |
| NO | Nitric oxide | 1.283 | 1.698 | -0.415 |
| B2H6 | Diborane | 4.710 | 5.115 | -0.405 |
| B2H6 | Diborane | 4.710 | 5.115 | -0.405 |
| CH2CCH2 | allene | 5.289 | 5.690 | -0.401 |
| CH3CN | Acetonitrile | 3.910 | 4.280 | -0.369 |
| F2 | Fluorine diatomic | 0.802 | 1.160 | -0.358 |
| PH3 | Phosphine | 3.884 | 4.237 | -0.353 |
| PH3 | Phosphine | 3.884 | 4.237 | -0.353 |
| CH3F | Methyl fluoride | 2.190 | 2.540 | -0.350 |
| CH3F | Methyl fluoride | 2.192 | 2.540 | -0.348 |
| CO2 | Carbon dioxide | 2.172 | 2.507 | -0.335 |
| C3F6 | hexafluoropropene | 5.538 | 5.838 | -0.300 |
| N2 | Nitrogen diatomic | 1.428 | 1.710 | -0.282 |
| N2 | Nitrogen diatomic | 1.429 | 1.710 | -0.281 |
| HF | Hydrogen fluoride | 0.533 | 0.800 | -0.267 |
| HF | Hydrogen fluoride | 0.533 | 0.800 | -0.267 |
| CO | Carbon monoxide | 1.689 | 1.953 | -0.265 |
| C2H6 | Ethane | 3.972 | 4.226 | -0.254 |
| C2H6 | Ethane | 3.972 | 4.226 | -0.254 |
| Ne | Neon atom | 0.154 | 0.381 | -0.227 |
| CH4 | Methane | 2.226 | 2.448 | -0.222 |
| CH4 | Methane | 2.227 | 2.448 | -0.221 |
| CH3CHO | Acetaldehyde | 4.067 | 4.278 | -0.211 |
| H2 | Hydrogen diatomic | 0.587 | 0.787 | -0.201 |
| C3H8 | Propane | 5.723 | 5.921 | -0.198 |
| C3H8 | Propane | 5.723 | 5.921 | -0.198 |
| H2+ | Hydrogen cation | 0.299 | 0.469 | -0.170 |
| GeH4 | Germane | 4.706 | 4.770 | -0.064 |
| GeH4 | Germane | 4.706 | 4.770 | -0.064 |
| C10H8 | Azulene | 17.919 | 15.520 | 2.399 |
| CaO | Calcium monoxide | 9.572 | 2.841 | 6.731 |