|
III.G.11. |
Comparison of polarizabilities for LSDA/3-21G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.704 | ||
| C60 | Buckminsterfullerene | 65.567 | 79.000 | -13.432 |
| NaLi | lithium sodium | 33.547 | 39.999 | -6.453 |
| NaLi | lithium sodium | 33.547 | 39.999 | -6.453 |
| C16H10 | Pyrene | 24.026 | 29.720 | -5.694 |
| SiH3Cl | chlorosilane | 4.486 | 9.113 | -4.627 |
| C24H12 | Coronene | 37.882 | 42.499 | -4.617 |
| TiCl4 | Titanium tetrachloride | 10.487 | 15.001 | -4.513 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 5.983 | 10.000 | -4.017 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.042 | 10.000 | -3.958 |
| CH2Br2 | dibromomethane | 4.726 | 8.680 | -3.954 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.060 | 15.610 | -3.550 |
| Br2 | Bromine diatomic | 2.956 | 6.431 | -3.475 |
| Br2 | Bromine diatomic | 2.956 | 6.431 | -3.475 |
| C10H22 | Decane | 15.750 | 19.100 | -3.349 |
| BCl3 | Borane, trichloro- | 5.421 | 8.700 | -3.279 |
| C2H3Br | vinyl bromide | 4.345 | 7.590 | -3.245 |
| C9H20 | Nonane | 14.156 | 17.370 | -3.214 |
| CH2CHCHCH2 | 1,3-Butadiene | 5.684 | 8.881 | -3.196 |
| As4 | Arsenic tetramer | 14.148 | 17.293 | -3.145 |
| GeCl4 | Germanium Tetrachloride | 9.433 | 12.490 | -3.057 |
| C5H11Cl | Pentane, 1-chloro- | 9.130 | 12.000 | -2.870 |
| C6H15N | triethylamine | 10.539 | 13.380 | -2.841 |
| SiCl4 | Silane, tetrachloro- | 8.553 | 11.269 | -2.716 |
| BrCN | Cyanogen bromide | 3.108 | 5.824 | -2.715 |
| BrCN | Cyanogen bromide | 3.108 | 5.824 | -2.715 |
| C6H5F | Fluorobenzene | 7.543 | 10.200 | -2.657 |
| CH3Br | methyl bromide | 2.959 | 5.610 | -2.651 |
| C2H5Br | Ethyl bromide | 4.669 | 7.280 | -2.611 |
| C5H12 | Propane, 2,2-dimethyl- | 7.726 | 10.240 | -2.513 |
| C6H12 | hex-1-ene | 9.172 | 11.650 | -2.479 |
| N2O4 | Dinitrogen tetroxide | 4.033 | 6.495 | -2.462 |
| HBr | hydrogen bromide | 1.165 | 3.616 | -2.450 |
| HBr | hydrogen bromide | 1.165 | 3.616 | -2.450 |
| PCl3 | Phosphorus trichloride | 8.203 | 10.634 | -2.431 |
| H2Se | Hydrogen selenide | 2.349 | 4.770 | -2.422 |
| H2Se | Hydrogen selenide | 2.349 | 4.770 | -2.422 |
| C4H5N | Pyrrole | 5.521 | 7.940 | -2.418 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 7.483 | 9.879 | -2.396 |
| C6H10 | 1-Hexyne | 8.511 | 10.900 | -2.389 |
| Cl2 | Chlorine diatomic | 2.337 | 4.610 | -2.273 |
| CH3SCH3 | Dimethyl sulfide | 5.336 | 7.550 | -2.214 |
| C3H7OC3H7 | di-n-propyl ether | 10.028 | 12.219 | -2.191 |
| C5H10 | 2-Pentene, (E)- | 7.671 | 9.839 | -2.168 |
| C2H4S | Thiirane | 4.775 | 6.910 | -2.135 |
| C2H4S | Thiirane | 4.775 | 6.910 | -2.135 |
| CH3CH2CH2CN | Butanenitrile | 6.268 | 8.400 | -2.132 |
| C5H12O | Propane, 1-ethoxy- | 8.566 | 10.680 | -2.114 |
| CH3CH2SH | ethanethiol | 5.268 | 7.380 | -2.112 |
| CHCCH2CH3 | 1-Butyne | 5.304 | 7.410 | -2.106 |
| C3H7OC3H7 | di-n-propyl ether | 10.127 | 12.219 | -2.092 |
| CF3Br | Bromotrifluoromethane | 3.558 | 5.650 | -2.092 |
| Cl2 | Chlorine diatomic | 2.523 | 4.610 | -2.087 |
| CH3CH2SH | ethanethiol | 5.304 | 7.380 | -2.075 |
| C3H4N2 | 1H-Imidazole | 5.016 | 7.090 | -2.074 |
| C5H8O | Cyclopentanone | 7.211 | 9.250 | -2.039 |
| C4H6O2 | 2,3-Butanedione | 6.180 | 8.201 | -2.020 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.689 | 7.700 | -2.011 |
| C5H10 | Cyclopentane | 7.190 | 9.170 | -1.980 |
| C4H2 | Diacetylene | 4.841 | 6.811 | -1.970 |
| C4H2 | Diacetylene | 4.841 | 6.811 | -1.970 |
| CHOCHCHCH3 | 2-Butenal | 6.563 | 8.500 | -1.937 |
| C4H10O | Methyl propyl ether | 6.939 | 8.860 | -1.921 |
| C4H6O2 | 2,3-Butanedione | 6.280 | 8.201 | -1.921 |
| C4H6O2 | 2,3-Butanedione | 6.282 | 8.201 | -1.919 |
| C5H9N | Propanenitrile, 2,2-dimethyl- | 7.689 | 9.591 | -1.902 |
| OCS | Carbonyl sulfide | 3.213 | 5.090 | -1.877 |
| BeH2 | beryllium dihydride | 2.481 | 4.340 | -1.859 |
| BeH2 | beryllium dihydride | 2.481 | 4.340 | -1.859 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.198 | 8.049 | -1.851 |
| Si2H6 | disilane | 7.562 | 9.410 | -1.848 |
| Si2H6 | disilane | 7.562 | 9.410 | -1.848 |
| CH2CHCH2CH3 | 1-Butene | 5.986 | 7.830 | -1.844 |
| C4H4O2 | 2-Oxetanone, 4-methylene- | 6.160 | 8.000 | -1.841 |
| CH3CH2COOH | Propanoic Acid | 5.124 | 6.960 | -1.836 |
| CH3CCH | propyne | 3.721 | 5.550 | -1.829 |
| C4H10O | 2-Butanol, (.+/-.)- | 6.757 | 8.570 | -1.813 |
| PF3 | Phosphorus trifluoride | 2.648 | 4.414 | -1.767 |
| CH3CCCH3 | 2-Butyne | 5.715 | 7.480 | -1.766 |
| C4H8O2 | Ethyl acetate | 6.855 | 8.620 | -1.765 |
| C4H10O | 1-Butanol | 6.822 | 8.570 | -1.748 |
| CH3Cl | Methyl chloride | 2.681 | 4.416 | -1.734 |
| C4H5N | (E)-2-Butenenitrile | 6.478 | 8.201 | -1.723 |
| CH3CH2CH2CH3 | Butane | 6.304 | 8.020 | -1.716 |
| CH2CO | Ketene | 2.707 | 4.400 | -1.693 |
| CH3CHCHCH3 | 2-Butene, (E)- | 6.192 | 7.880 | -1.688 |
| AsH3 | Arsine | 3.782 | 5.468 | -1.686 |
| CF3CHF2 | pentafluoroethane | 2.947 | 4.623 | -1.676 |
| H2S | Hydrogen sulfide | 1.961 | 3.631 | -1.670 |
| H2S | Hydrogen sulfide | 1.961 | 3.631 | -1.670 |
| CH2FCl | fluorochloromethane | 2.844 | 4.509 | -1.666 |
| C3H7ONO | Propyl nitrite | 6.844 | 8.500 | -1.656 |
| C2H6O2S | Dimethyl sulfone | 6.763 | 8.401 | -1.638 |
| C2N2 | Cyanogen | 3.417 | 5.015 | -1.598 |
| C2N2 | Cyanogen | 3.417 | 5.015 | -1.598 |
| C3F6 | hexafluoropropene | 4.244 | 5.838 | -1.594 |
| HCl | Hydrogen chloride | 0.945 | 2.515 | -1.570 |
| HCl | Hydrogen chloride | 0.945 | 2.515 | -1.570 |
| Xe | Xenon atom | 2.449 | 4.005 | -1.556 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.012 | 4.549 | -1.537 |
| CH3SH | Methanethiol | 3.651 | 5.186 | -1.536 |
| C3H7ONO | Propyl nitrite | 7.005 | 8.500 | -1.495 |
| CH2CCH2 | allene | 4.206 | 5.690 | -1.484 |
| CH2CCH2 | allene | 4.206 | 5.690 | -1.484 |
| C3H6O3 | 1,3,5-Trioxane | 5.537 | 7.020 | -1.482 |
| O3 | Ozone | 1.607 | 3.079 | -1.472 |
| O3 | Ozone | 1.607 | 3.079 | -1.472 |
| CHONH2 | formamide | 2.641 | 4.080 | -1.439 |
| CHONH2 | formamide | 2.641 | 4.080 | -1.439 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.005 | 4.400 | -1.394 |
| SiH4 | Silane | 3.439 | 4.777 | -1.339 |
| SiH4 | Silane | 3.439 | 4.777 | -1.339 |
| NO2 | Nitrogen dioxide | 1.588 | 2.910 | -1.323 |
| NO2 | Nitrogen dioxide | 1.588 | 2.910 | -1.323 |
| GeF4 | Germanium tetrafluoride | 2.789 | 4.050 | -1.261 |
| N2O | Nitrous oxide | 1.753 | 2.998 | -1.245 |
| N2O | Nitrous oxide | 1.753 | 2.998 | -1.245 |
| SO2 | Sulfur dioxide | 2.652 | 3.882 | -1.231 |
| NH3 | Ammonia | 0.923 | 2.103 | -1.179 |
| NH3 | Ammonia | 0.923 | 2.103 | -1.179 |
| PH3 | Phosphine | 3.076 | 4.237 | -1.161 |
| PH3 | Phosphine | 3.076 | 4.237 | -1.161 |
| HCOOH | Formic acid | 2.171 | 3.319 | -1.149 |
| C3H8 | Propane | 4.775 | 5.921 | -1.147 |
| SF6 | Sulfur Hexafluoride | 3.346 | 4.490 | -1.144 |
| SF6 | Sulfur Hexafluoride | 3.346 | 4.490 | -1.144 |
| CH3CN | Acetonitrile | 3.156 | 4.280 | -1.124 |
| NF3 | Nitrogen trifluoride | 1.701 | 2.810 | -1.109 |
| HCOOH | Formic acid | 2.223 | 3.319 | -1.096 |
| HCN | Hydrogen cyanide | 1.532 | 2.593 | -1.061 |
| SiF4 | Silicon tetrafluoride | 2.259 | 3.319 | -1.061 |
| C2H6 | Ethane | 3.181 | 4.226 | -1.045 |
| H2CO | Formaldehyde | 1.770 | 2.770 | -0.999 |
| BF3 | Borane, trifluoro- | 1.422 | 2.420 | -0.998 |
| PF5 | Phosphorus pentafluoride | 2.661 | 3.650 | -0.989 |
| CH3OH | Methyl alcohol | 2.224 | 3.210 | -0.985 |
| B2H6 | Diborane | 4.145 | 5.115 | -0.970 |
| B2H6 | Diborane | 4.145 | 5.115 | -0.970 |
| C2H6 | Ethane | 3.259 | 4.226 | -0.967 |
| CH3CHO | Acetaldehyde | 3.321 | 4.278 | -0.957 |
| H2O | Water | 0.640 | 1.501 | -0.861 |
| H2O | Water | 0.640 | 1.501 | -0.861 |
| FCN | Cyanogen fluoride | 1.690 | 2.550 | -0.860 |
| NO | Nitric oxide | 0.877 | 1.698 | -0.821 |
| NO | Nitric oxide | 0.877 | 1.698 | -0.821 |
| SO3 | Sulfur trioxide | 3.483 | 4.297 | -0.814 |
| O2 | Oxygen diatomic | 0.768 | 1.562 | -0.794 |
| O2 | Oxygen diatomic | 0.768 | 1.562 | -0.794 |
| CH3F | Methyl fluoride | 1.759 | 2.540 | -0.781 |
| CH3F | Methyl fluoride | 1.759 | 2.540 | -0.781 |
| P4 | Phosphorus tetramer | 12.823 | 13.589 | -0.766 |
| GeH4 | Germane | 4.042 | 4.770 | -0.728 |
| F2 | Fluorine diatomic | 0.451 | 1.160 | -0.709 |
| F2 | Fluorine diatomic | 0.451 | 1.160 | -0.709 |
| CO | Carbon monoxide | 1.260 | 1.953 | -0.693 |
| CO | Carbon monoxide | 1.260 | 1.953 | -0.693 |
| N2 | Nitrogen diatomic | 1.029 | 1.710 | -0.681 |
| N2 | Nitrogen diatomic | 1.029 | 1.710 | -0.681 |
| N2 | Nitrogen diatomic | 1.029 | 1.710 | -0.681 |
| B3N3H6 | borazine | 7.345 | 8.000 | -0.656 |
| HF | Hydrogen fluoride | 0.261 | 0.800 | -0.539 |
| HF | Hydrogen fluoride | 0.261 | 0.800 | -0.539 |
| C10H8 | Azulene | 15.069 | 15.520 | -0.451 |
| Be | Beryllium atom | 5.897 | 5.600 | 0.297 |
| Be | Beryllium atom | 5.897 | 5.600 | 0.297 |
| MgO | magnesium oxide | 6.518 | 1.750 | 4.768 |
| CaO | Calcium monoxide | 11.535 | 2.841 | 8.695 |
| CaO | Calcium monoxide | 11.535 | 2.841 | 8.695 |