|
III.G.11. |
Comparison of polarizabilities for TPSSh/6-311+G(3df,2p)
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 35.283 | 39.999 | -4.716 |
| SiH3Cl | chlorosilane | 6.117 | 9.113 | -2.996 |
| CS2 | Carbon disulfide | 7.958 | 8.749 | -0.791 |
| BCl3 | Borane, trichloro- | 8.222 | 8.700 | -0.478 |
| C2H4S | Thiirane | 6.442 | 6.910 | -0.468 |
| C2H6O2S | Dimethyl sulfone | 7.955 | 8.401 | -0.445 |
| Si2H6 | disilane | 8.998 | 9.410 | -0.412 |
| BrCN | Cyanogen bromide | 5.455 | 5.824 | -0.368 |
| CH2Cl2 | Methylene chloride | 6.300 | 6.659 | -0.359 |
| CH3SCH3 | Dimethyl sulfide | 7.207 | 7.550 | -0.343 |
| CH3Br | methyl bromide | 5.302 | 5.610 | -0.308 |
| C3H6 | Cyclopropane | 5.344 | 5.640 | -0.296 |
| SiH4 | Silane | 4.504 | 4.777 | -0.274 |
| AsH3 | Arsine | 5.195 | 5.468 | -0.273 |
| N2O4 | Dinitrogen tetroxide | 6.237 | 6.495 | -0.258 |
| HBr | hydrogen bromide | 3.361 | 3.616 | -0.255 |
| C2H4O | Ethylene oxide | 4.176 | 4.431 | -0.255 |
| H2S | Hydrogen sulfide | 3.385 | 3.631 | -0.246 |
| NH2CH2CH2CH3 | 1-Propanamine | 7.455 | 7.700 | -0.245 |
| H2Se | Hydrogen selenide | 4.538 | 4.770 | -0.232 |
| CH3CH2SH | ethanethiol | 7.159 | 7.380 | -0.221 |
| CH3OCH3 | Dimethyl ether | 4.941 | 5.160 | -0.219 |
| NO2 | Nitrogen dioxide | 2.694 | 2.910 | -0.216 |
| H2CO | Formaldehyde | 2.554 | 2.770 | -0.216 |
| H2O | Water | 1.290 | 1.501 | -0.211 |
| CH3CH2OH | Ethanol | 4.906 | 5.112 | -0.206 |
| C4H10O | Methyl propyl ether | 8.654 | 8.860 | -0.206 |
| CH2CO | Ketene | 4.204 | 4.400 | -0.196 |
| CH2Br2 | dibromomethane | 8.498 | 8.680 | -0.182 |
| N2O | Nitrous oxide | 2.816 | 2.998 | -0.182 |
| N2O | Nitrous oxide | 2.817 | 2.998 | -0.181 |
| OCS | Carbonyl sulfide | 4.912 | 5.090 | -0.179 |
| B2H6 | Diborane | 4.941 | 5.115 | -0.175 |
| CH3CCH | propyne | 5.376 | 5.550 | -0.174 |
| CH2F2 | Methane, difluoro- | 2.588 | 2.761 | -0.173 |
| B2H6 | Diborane | 4.943 | 5.115 | -0.173 |
| SO2 | Sulfur dioxide | 3.710 | 3.882 | -0.172 |
| CH2CHCHO | Acrolein | 6.213 | 6.379 | -0.167 |
| CH3CH2CH2CH3 | Butane | 7.853 | 8.020 | -0.166 |
| C2H4 | Ethylene | 4.022 | 4.188 | -0.166 |
| N2H4 | Hydrazine | 3.295 | 3.460 | -0.165 |
| CH3Cl | Methyl chloride | 4.253 | 4.416 | -0.163 |
| CH3Cl | Methyl chloride | 4.254 | 4.416 | -0.162 |
| C5H10O | 3-Pentanone | 9.784 | 9.930 | -0.146 |
| CH3OH | Methyl alcohol | 3.068 | 3.210 | -0.142 |
| CH3CH2CHO | Propanal | 6.213 | 6.350 | -0.136 |
| NH3 | Ammonia | 1.968 | 2.103 | -0.134 |
| HCl | Hydrogen chloride | 2.398 | 2.515 | -0.117 |
| SO3 | Sulfur trioxide | 4.181 | 4.297 | -0.116 |
| C2H2 | Acetylene | 3.382 | 3.487 | -0.105 |
| HCN | Hydrogen cyanide | 2.491 | 2.593 | -0.103 |
| HCN | Hydrogen cyanide | 2.491 | 2.593 | -0.102 |
| CH3F | Methyl fluoride | 2.454 | 2.540 | -0.086 |
| HF | Hydrogen fluoride | 0.719 | 0.800 | -0.081 |
| O2 | Oxygen diatomic | 1.489 | 1.562 | -0.073 |
| C4H4O | Furan | 7.160 | 7.230 | -0.070 |
| NF3 | Nitrogen trifluoride | 2.751 | 2.810 | -0.059 |
| CH3NO2 | Methane, nitro- | 4.742 | 4.800 | -0.058 |
| C2H5CN | ethyl cyanide | 6.185 | 6.240 | -0.055 |
| CHF3 | Methane, trifluoro- | 2.747 | 2.801 | -0.054 |
| P | Phosphorus atom | 3.581 | 3.630 | -0.049 |
| As4 | Arsenic tetramer | 17.246 | 17.293 | -0.047 |
| NO | Nitric oxide | 1.653 | 1.698 | -0.046 |
| C2H6 | Ethane | 4.182 | 4.226 | -0.044 |
| CH2CHCH3 | Propene | 5.947 | 5.990 | -0.043 |
| CH4 | Methane | 2.417 | 2.448 | -0.031 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.939 | 7.969 | -0.031 |
| CO | Carbon monoxide | 1.933 | 1.953 | -0.020 |
| F2 | Fluorine diatomic | 1.141 | 1.160 | -0.020 |
| HCOOH | Formic acid | 3.301 | 3.319 | -0.019 |
| HCOOH | Formic acid | 3.301 | 3.319 | -0.018 |
| CH3NH2 | methyl amine | 3.739 | 3.754 | -0.015 |
| C4H10O | Ethoxy ethane | 8.715 | 8.730 | -0.015 |
| C2H5Br | Ethyl bromide | 7.272 | 7.280 | -0.008 |
| Br2 | Bromine diatomic | 6.424 | 6.431 | -0.007 |
| CO2 | Carbon dioxide | 2.502 | 2.507 | -0.005 |
| CH2CHCHO | Acrolein | 6.393 | 6.379 | 0.014 |
| CH3COCH3 | Acetone | 6.284 | 6.270 | 0.014 |
| CF3Cl | Methane, chlorotrifluoro- | 4.668 | 4.650 | 0.018 |
| CH2CHCH2CH3 | 1-Butene | 7.851 | 7.830 | 0.020 |
| N2 | Nitrogen diatomic | 1.732 | 1.710 | 0.022 |
| C3H7OH | 1-Propanol | 6.694 | 6.670 | 0.024 |
| HCOOC2H5 | Ethyl formate | 6.910 | 6.880 | 0.030 |
| C6H5CHO | benzaldehyde | 12.834 | 12.800 | 0.034 |
| GeF4 | Germanium tetrafluoride | 4.084 | 4.050 | 0.035 |
| SF6 | Sulfur Hexafluoride | 4.529 | 4.490 | 0.039 |
| PH3 | Phosphine | 4.287 | 4.237 | 0.050 |
| PH3 | Phosphine | 4.288 | 4.237 | 0.051 |
| CF3Br | Bromotrifluoromethane | 5.702 | 5.650 | 0.051 |
| HCOOH | Formic acid | 3.374 | 3.319 | 0.055 |
| C4H5N | Pyrrole | 8.003 | 7.940 | 0.063 |
| CH3CN | Acetonitrile | 4.357 | 4.280 | 0.078 |
| CH3SH | Methanethiol | 5.269 | 5.186 | 0.082 |
| C3H8 | Propane | 6.010 | 5.921 | 0.088 |
| C3H8 | Propane | 6.010 | 5.921 | 0.089 |
| C4H8O2 | Ethyl acetate | 8.743 | 8.620 | 0.123 |
| CF2Cl2 | difluorodichloromethane | 6.571 | 6.370 | 0.201 |
| C6H6 | Benzene | 10.163 | 9.959 | 0.203 |
| CH3CHO | Acetaldehyde | 4.489 | 4.278 | 0.211 |
| C3H6O3 | 1,3,5-Trioxane | 7.236 | 7.020 | 0.216 |
| PF5 | Phosphorus pentafluoride | 3.883 | 3.650 | 0.234 |
| CHCl3 | Chloroform | 8.378 | 8.129 | 0.248 |
| CH2CCH2 | allene | 5.981 | 5.690 | 0.291 |
| GeH4 | Germane | 5.105 | 4.770 | 0.335 |
| GeH4 | Germane | 5.105 | 4.770 | 0.335 |
| CCl4 | Carbon tetrachloride | 10.399 | 10.002 | 0.397 |
| N2 | Nitrogen diatomic | 2.359 | 1.710 | 0.649 |
| C3F6 | hexafluoropropene | 6.529 | 5.838 | 0.690 |
| CaO | Calcium monoxide | 6.920 | 2.841 | 4.080 |
| K | Potassium atom | 59.029 | 43.400 | 15.629 |