|
III.G.11. |
Comparison of polarizabilities for LSDA/6-31G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.362 | ||
| C60 | Buckminsterfullerene | 69.823 | 79.000 | -9.177 |
| NaLi | lithium sodium | 30.901 | 39.999 | -9.099 |
| NaLi | lithium sodium | 30.901 | 39.999 | -9.099 |
| ClF3 | Chlorine trifluoride | 3.033 | 7.483 | -4.451 |
| SiH3Cl | chlorosilane | 4.717 | 9.113 | -4.396 |
| ClF3 | Chlorine trifluoride | 3.486 | 7.483 | -3.997 |
| C16H10 | Pyrene | 25.811 | 29.720 | -3.909 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.428 | 10.000 | -3.571 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.483 | 10.000 | -3.517 |
| PBr3 | Phosphorus tribromide | 11.151 | 14.380 | -3.229 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.763 | 17.886 | -3.123 |
| CSe2 | Carbon diselenide | 8.186 | 11.269 | -3.083 |
| PCl3 | Phosphorus trichloride | 7.813 | 10.634 | -2.821 |
| As4 | Arsenic tetramer | 14.532 | 17.293 | -2.761 |
| AsCl3 | Arsenous trichloride | 8.654 | 11.370 | -2.716 |
| GeCl4 | Germanium Tetrachloride | 9.819 | 12.490 | -2.671 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.267 | 8.881 | -2.614 |
| SiCl4 | Silane, tetrachloro- | 8.674 | 11.269 | -2.595 |
| BCl3 | Borane, trichloro- | 6.128 | 8.700 | -2.572 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.063 | 15.610 | -2.547 |
| Cl2CS | Thiophosgene | 7.121 | 9.573 | -2.452 |
| CH2Br2 | dibromomethane | 6.381 | 8.680 | -2.299 |
| HCCCl | Chloroacetylene | 3.802 | 6.070 | -2.268 |
| BBr3 | Boron tribromide | 9.124 | 11.351 | -2.226 |
| C2H3Br | vinyl bromide | 5.436 | 7.590 | -2.154 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.264 | 8.401 | -2.137 |
| C5H11Cl | Pentane, 1-chloro- | 9.887 | 12.000 | -2.113 |
| C24H12 | Coronene | 40.412 | 42.499 | -2.087 |
| C10H22 | Decane | 17.014 | 19.100 | -2.085 |
| C9H20 | Nonane | 15.297 | 17.370 | -2.074 |
| C6H15N | triethylamine | 11.412 | 13.380 | -1.968 |
| Cl2 | Chlorine diatomic | 2.642 | 4.610 | -1.968 |
| Cl2 | Chlorine diatomic | 2.642 | 4.610 | -1.968 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.050 | 8.000 | -1.950 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.798 | 13.729 | -1.931 |
| BeH2 | beryllium dihydride | 2.472 | 4.340 | -1.869 |
| BeH2 | beryllium dihydride | 2.472 | 4.340 | -1.869 |
| C6H5F | Fluorobenzene | 8.343 | 10.200 | -1.857 |
| C5H12 | Propane, 2,2-dimethyl- | 8.398 | 10.240 | -1.842 |
| N2O4 | Dinitrogen tetroxide | 4.674 | 6.495 | -1.821 |
| Br2 | Bromine diatomic | 4.615 | 6.431 | -1.816 |
| Br2 | Bromine diatomic | 4.615 | 6.431 | -1.816 |
| C2H4S | Thiirane | 5.136 | 6.910 | -1.774 |
| C2H4S | Thiirane | 5.136 | 6.910 | -1.774 |
| CH3SCH3 | Dimethyl sulfide | 5.781 | 7.550 | -1.769 |
| C4H5N | Pyrrole | 6.192 | 7.940 | -1.748 |
| P4 | Phosphorus tetramer | 11.840 | 13.589 | -1.748 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 8.152 | 9.879 | -1.727 |
| C2H6O2S | Dimethyl sulfone | 6.677 | 8.401 | -1.724 |
| H2Se | Hydrogen selenide | 3.078 | 4.770 | -1.692 |
| H2Se | Hydrogen selenide | 3.078 | 4.770 | -1.692 |
| C6H12 | hex-1-ene | 9.960 | 11.650 | -1.690 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.824 | 6.499 | -1.675 |
| CH3CH2SH | ethanethiol | 5.710 | 7.380 | -1.669 |
| BrCN | Cyanogen bromide | 4.166 | 5.824 | -1.657 |
| BrCN | Cyanogen bromide | 4.166 | 5.824 | -1.657 |
| CH3Br | methyl bromide | 3.961 | 5.610 | -1.649 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.874 | 6.499 | -1.625 |
| Si2H6 | disilane | 7.787 | 9.410 | -1.623 |
| Si2H6 | disilane | 7.787 | 9.410 | -1.623 |
| CH3CH2SH | ethanethiol | 5.760 | 7.380 | -1.620 |
| C6H10 | 1-Hexyne | 9.299 | 10.900 | -1.602 |
| CH2ClCH2OH | 2-Chloroethanol | 5.303 | 6.880 | -1.577 |
| CHCCH2CH3 | 1-Butyne | 5.858 | 7.410 | -1.552 |
| C2H5Br | Ethyl bromide | 5.744 | 7.280 | -1.536 |
| CH3CH2CH2CN | Butanenitrile | 6.879 | 8.400 | -1.521 |
| AsH3 | Arsine | 3.973 | 5.468 | -1.495 |
| C5H10 | 2-Pentene, (E)- | 8.351 | 9.839 | -1.488 |
| C5H12O | Propane, 1-ethoxy- | 9.214 | 10.680 | -1.465 |
| C3H4N2 | 1H-Imidazole | 5.640 | 7.090 | -1.450 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.258 | 7.700 | -1.442 |
| C3H7OC3H7 | di-n-propyl ether | 10.788 | 12.219 | -1.432 |
| C5H8O | Cyclopentanone | 7.821 | 9.250 | -1.429 |
| CF3Br | Bromotrifluoromethane | 4.236 | 5.650 | -1.415 |
| OCS | Carbonyl sulfide | 3.687 | 5.090 | -1.403 |
| HBr | hydrogen bromide | 2.219 | 3.616 | -1.397 |
| HBr | hydrogen bromide | 2.219 | 3.616 | -1.397 |
| H2S | Hydrogen sulfide | 2.237 | 3.631 | -1.394 |
| H2S | Hydrogen sulfide | 2.237 | 3.631 | -1.394 |
| CH3CCH | propyne | 4.157 | 5.550 | -1.393 |
| CH3Cl | Methyl chloride | 3.036 | 4.416 | -1.380 |
| C4H10O | Methyl propyl ether | 7.492 | 8.860 | -1.368 |
| PF3 | Phosphorus trifluoride | 3.064 | 4.414 | -1.351 |
| C4H2 | Diacetylene | 5.465 | 6.811 | -1.346 |
| C4H2 | Diacetylene | 5.465 | 6.811 | -1.346 |
| C3H7OC3H7 | di-n-propyl ether | 10.881 | 12.219 | -1.338 |
| C4H6O2 | 2,3-Butanedione | 6.879 | 8.201 | -1.322 |
| C4H6O2 | 2,3-Butanedione | 6.879 | 8.201 | -1.322 |
| C4H4O2 | 2-Oxetanone, 4-methylene- | 6.688 | 8.000 | -1.313 |
| C4H6O2 | 2,3-Butanedione | 6.897 | 8.201 | -1.303 |
| CH2CO | Ketene | 3.099 | 4.400 | -1.301 |
| CH2CHCH2CH3 | 1-Butene | 6.538 | 7.830 | -1.292 |
| CH2FCl | fluorochloromethane | 3.217 | 4.509 | -1.292 |
| CH3CH2COOH | Propanoic Acid | 5.677 | 6.960 | -1.284 |
| CHOCHCHCH3 | 2-Butenal | 7.237 | 8.500 | -1.263 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.814 | 8.049 | -1.236 |
| C4H10O | 2-Butanol, (.+/-.)- | 7.343 | 8.570 | -1.227 |
| HCl | Hydrogen chloride | 1.293 | 2.515 | -1.222 |
| HCl | Hydrogen chloride | 1.293 | 2.515 | -1.222 |
| CH3SH | Methanethiol | 3.994 | 5.186 | -1.192 |
| C4H10O | 1-Butanol | 7.379 | 8.570 | -1.191 |
| CH3CCCH3 | 2-Butyne | 6.291 | 7.480 | -1.190 |
| SiH4 | Silane | 3.592 | 4.777 | -1.185 |
| SiH4 | Silane | 3.592 | 4.777 | -1.185 |
| CH3CH2CH2CH3 | Butane | 6.839 | 8.020 | -1.181 |
| O3 | Ozone | 1.900 | 3.079 | -1.179 |
| O3 | Ozone | 1.900 | 3.079 | -1.179 |
| C5H9N | Propanenitrile, 2,2-dimethyl- | 8.426 | 9.591 | -1.165 |
| C4H8O2 | Ethyl acetate | 7.461 | 8.620 | -1.159 |
| SeF6 | Selenium hexafluoride | 4.189 | 5.320 | -1.131 |
| CH3CHCHCH3 | 2-Butene, (E)- | 6.754 | 7.880 | -1.127 |
| C3H7ONO | Propyl nitrite | 7.387 | 8.500 | -1.113 |
| C2N2 | Cyanogen | 3.943 | 5.015 | -1.072 |
| C2N2 | Cyanogen | 3.943 | 5.015 | -1.072 |
| PH3 | Phosphine | 3.172 | 4.237 | -1.065 |
| PH3 | Phosphine | 3.172 | 4.237 | -1.065 |
| CH2CCH2 | allene | 4.635 | 5.690 | -1.055 |
| CH2CCH2 | allene | 4.635 | 5.690 | -1.055 |
| C3H7ONO | Propyl nitrite | 7.461 | 8.500 | -1.039 |
| C4H5N | (E)-2-Butenenitrile | 7.167 | 8.201 | -1.034 |
| CF3CHF2 | pentafluoroethane | 3.620 | 4.623 | -1.003 |
| CHONH2 | formamide | 3.106 | 4.080 | -0.974 |
| CHONH2 | formamide | 3.106 | 4.080 | -0.974 |
| SO2 | Sulfur dioxide | 2.909 | 3.882 | -0.973 |
| NO2 | Nitrogen dioxide | 1.963 | 2.910 | -0.948 |
| NO2 | Nitrogen dioxide | 1.963 | 2.910 | -0.948 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.603 | 4.549 | -0.946 |
| C3H6O3 | 1,3,5-Trioxane | 6.076 | 7.020 | -0.943 |
| SF6 | Sulfur Hexafluoride | 3.580 | 4.490 | -0.910 |
| SF6 | Sulfur Hexafluoride | 3.580 | 4.490 | -0.910 |
| SO3 | Sulfur trioxide | 3.426 | 4.297 | -0.871 |
| N2O | Nitrous oxide | 2.144 | 2.998 | -0.854 |
| N2O | Nitrous oxide | 2.144 | 2.998 | -0.854 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.549 | 4.400 | -0.851 |
| F2SO | Thionyl Fluoride | 3.091 | 3.927 | -0.836 |
| NF3 | Nitrogen trifluoride | 1.993 | 2.810 | -0.817 |
| NH3 | Ammonia | 1.290 | 2.103 | -0.812 |
| NH3 | Ammonia | 1.290 | 2.103 | -0.812 |
| HCN | Hydrogen cyanide | 1.781 | 2.593 | -0.812 |
| HCOOH | Formic acid | 2.529 | 3.319 | -0.791 |
| B2H6 | Diborane | 4.327 | 5.115 | -0.788 |
| B2H6 | Diborane | 4.328 | 5.115 | -0.788 |
| C3F6 | hexafluoropropene | 5.080 | 5.838 | -0.759 |
| C2H6 | Ethane | 3.469 | 4.226 | -0.757 |
| CH3OH | Methyl alcohol | 2.454 | 3.210 | -0.756 |
| CH3CN | Acetonitrile | 3.538 | 4.280 | -0.741 |
| HCOOH | Formic acid | 2.587 | 3.319 | -0.733 |
| H2CO | Formaldehyde | 2.039 | 2.770 | -0.730 |
| C3H8 | Propane | 5.191 | 5.921 | -0.730 |
| H2O | Water | 0.805 | 1.501 | -0.696 |
| H2O | Water | 0.805 | 1.501 | -0.696 |
| GeF4 | Germanium tetrafluoride | 3.357 | 4.050 | -0.693 |
| SiF4 | Silicon tetrafluoride | 2.632 | 3.319 | -0.688 |
| C2H6 | Ethane | 3.554 | 4.226 | -0.672 |
| BF3 | Borane, trifluoro- | 1.751 | 2.420 | -0.669 |
| PF5 | Phosphorus pentafluoride | 3.063 | 3.650 | -0.587 |
| CH3CHO | Acetaldehyde | 3.697 | 4.278 | -0.581 |
| NO | Nitric oxide | 1.128 | 1.698 | -0.570 |
| NO | Nitric oxide | 1.128 | 1.698 | -0.570 |
| FCN | Cyanogen fluoride | 1.993 | 2.550 | -0.557 |
| O2 | Oxygen diatomic | 1.011 | 1.562 | -0.551 |
| O2 | Oxygen diatomic | 1.011 | 1.562 | -0.551 |
| CH3F | Methyl fluoride | 2.006 | 2.540 | -0.534 |
| CH3F | Methyl fluoride | 2.006 | 2.540 | -0.534 |
| CO | Carbon monoxide | 1.437 | 1.953 | -0.517 |
| CO | Carbon monoxide | 1.437 | 1.953 | -0.517 |
| N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
| N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
| N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
| F2 | Fluorine diatomic | 0.748 | 1.160 | -0.412 |
| F2 | Fluorine diatomic | 0.748 | 1.160 | -0.412 |
| GeH4 | Germane | 4.358 | 4.770 | -0.412 |
| HD | Deuterium hydride | 0.396 | 0.791 | -0.395 |
| H2 | Hydrogen diatomic | 0.396 | 0.787 | -0.391 |
| H2 | Hydrogen diatomic | 0.396 | 0.787 | -0.391 |
| D2 | Deuterium diatomic | 0.396 | 0.783 | -0.387 |
| HF | Hydrogen fluoride | 0.432 | 0.800 | -0.368 |
| HF | Hydrogen fluoride | 0.432 | 0.800 | -0.368 |
| Be | Beryllium atom | 5.335 | 5.600 | -0.265 |
| Be | Beryllium atom | 5.335 | 5.600 | -0.265 |
| B3N3H6 | borazine | 7.823 | 8.000 | -0.177 |
| H2+ | Hydrogen cation | 0.341 | 0.469 | -0.129 |
| H2+ | Hydrogen cation | 0.341 | 0.469 | -0.129 |
| C10H8 | Azulene | 16.247 | 15.520 | 0.727 |
| MgO | magnesium oxide | 6.416 | 1.750 | 4.666 |
| CaO | Calcium monoxide | 10.501 | 2.841 | 7.660 |
| CaO | Calcium monoxide | 10.501 | 2.841 | 7.660 |