|
III.G.11. |
Comparison of polarizabilities for M06-2X/aug-cc-pVDZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 8.572 | ||
| NaLi | lithium sodium | 31.086 | 39.999 | -8.913 |
| ClF3 | Chlorine trifluoride | 3.929 | 7.483 | -3.554 |
| ClF3 | Chlorine trifluoride | 4.612 | 7.483 | -2.871 |
| SiH3Cl | chlorosilane | 6.290 | 9.113 | -2.824 |
| BeH2 | beryllium dihydride | 2.992 | 4.340 | -1.349 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.751 | 8.881 | -1.130 |
| PBr3 | Phosphorus tribromide | 13.463 | 14.380 | -0.917 |
| CSe2 | Carbon diselenide | 10.357 | 11.269 | -0.913 |
| BCl3 | Borane, trichloro- | 7.943 | 8.700 | -0.757 |
| HCCCl | Chloroacetylene | 5.345 | 6.070 | -0.724 |
| CS2 | Carbon disulfide | 8.052 | 8.749 | -0.697 |
| BrCN | Cyanogen bromide | 5.240 | 5.824 | -0.583 |
| CH2Cl2 | Methylene chloride | 6.166 | 6.659 | -0.493 |
| CH2Br2 | dibromomethane | 8.193 | 8.680 | -0.487 |
| O3 | Ozone | 2.607 | 3.079 | -0.472 |
| AsCl3 | Arsenous trichloride | 10.905 | 11.370 | -0.465 |
| CH3CH2CH2CN | Butanenitrile | 7.983 | 8.400 | -0.417 |
| HBr | hydrogen bromide | 3.214 | 3.616 | -0.402 |
| C2H4S | Thiirane | 6.514 | 6.910 | -0.395 |
| H2Se | Hydrogen selenide | 4.384 | 4.770 | -0.386 |
| CH3Br | methyl bromide | 5.226 | 5.610 | -0.384 |
| SeF6 | Selenium hexafluoride | 4.941 | 5.320 | -0.379 |
| Cl2CS | Thiophosgene | 9.197 | 9.573 | -0.376 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.131 | 6.499 | -0.368 |
| C2H6O2S | Dimethyl sulfone | 8.042 | 8.401 | -0.359 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.156 | 6.499 | -0.343 |
| BBr3 | Boron tribromide | 11.009 | 11.351 | -0.342 |
| GeCl4 | Germanium Tetrachloride | 12.152 | 12.490 | -0.339 |
| C5H8O | Cyclopentanone | 8.917 | 9.250 | -0.332 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.090 | 8.401 | -0.311 |
| NO2 | Nitrogen dioxide | 2.625 | 2.910 | -0.286 |
| NO2 | Nitrogen dioxide | 2.626 | 2.910 | -0.285 |
| GeF4 | Germanium tetrafluoride | 3.766 | 4.050 | -0.284 |
| C2N2 | Cyanogen | 4.731 | 5.015 | -0.283 |
| CH2CHCHO | Acrolein | 6.102 | 6.379 | -0.277 |
| NF3 | Nitrogen trifluoride | 2.540 | 2.810 | -0.270 |
| CH3CH2COOH | Propanoic Acid | 6.693 | 6.960 | -0.267 |
| Cl2 | Chlorine diatomic | 4.344 | 4.610 | -0.266 |
| NH2CH2CH2CH3 | 1-Propanamine | 7.447 | 7.700 | -0.252 |
| N2O | Nitrous oxide | 2.750 | 2.998 | -0.247 |
| CH3SCH3 | Dimethyl sulfide | 7.305 | 7.550 | -0.245 |
| CF3Br | Bromotrifluoromethane | 5.408 | 5.650 | -0.242 |
| N2O | Nitrous oxide | 2.756 | 2.998 | -0.242 |
| CH2CO | Ketene | 4.160 | 4.400 | -0.240 |
| C2H4O | Ethylene oxide | 4.194 | 4.431 | -0.237 |
| CH2F2 | Methane, difluoro- | 2.527 | 2.761 | -0.234 |
| C3H6 | Cyclopropane | 5.408 | 5.640 | -0.232 |
| H2CO | Formaldehyde | 2.544 | 2.770 | -0.226 |
| C6H5CHO | benzaldehyde | 12.575 | 12.800 | -0.225 |
| C5H10O | 3-Pentanone | 9.706 | 9.930 | -0.224 |
| C3H6 | Cyclopropane | 5.421 | 5.640 | -0.219 |
| H2CO | Formaldehyde | 2.558 | 2.770 | -0.212 |
| CH3CCH | propyne | 5.345 | 5.550 | -0.205 |
| CF3Cl | Methane, chlorotrifluoro- | 4.445 | 4.650 | -0.205 |
| C4H10O | Methyl propyl ether | 8.664 | 8.860 | -0.196 |
| CHF3 | Methane, trifluoro- | 2.604 | 2.801 | -0.196 |
| SO2 | Sulfur dioxide | 3.687 | 3.882 | -0.195 |
| OCS | Carbonyl sulfide | 4.898 | 5.090 | -0.192 |
| CH3CH2CHO | Propanal | 6.160 | 6.350 | -0.190 |
| Br2 | Bromine diatomic | 6.243 | 6.431 | -0.188 |
| CHCCH2CH3 | 1-Butyne | 7.225 | 7.410 | -0.185 |
| BF3 | Borane, trifluoro- | 2.236 | 2.420 | -0.184 |
| H2O | Water | 1.318 | 1.501 | -0.183 |
| H2O | Water | 1.318 | 1.501 | -0.183 |
| AsH3 | Arsine | 5.285 | 5.468 | -0.183 |
| CH3OCH3 | Dimethyl ether | 4.979 | 5.160 | -0.181 |
| SO2 | Sulfur dioxide | 3.702 | 3.882 | -0.181 |
| CH3CH2OH | Ethanol | 4.933 | 5.112 | -0.180 |
| O2 | Oxygen diatomic | 1.383 | 1.562 | -0.179 |
| As4 | Arsenic tetramer | 17.117 | 17.293 | -0.176 |
| CF3CHF2 | pentafluoroethane | 4.457 | 4.623 | -0.167 |
| CH3Cl | Methyl chloride | 4.252 | 4.416 | -0.164 |
| HCN | Hydrogen cyanide | 2.438 | 2.593 | -0.156 |
| HCN | Hydrogen cyanide | 2.441 | 2.593 | -0.153 |
| N2H4 | Hydrazine | 3.311 | 3.460 | -0.149 |
| C2H2 | Acetylene | 3.341 | 3.487 | -0.146 |
| HCOOH | Formic acid | 3.174 | 3.319 | -0.146 |
| C2H2 | Acetylene | 3.342 | 3.487 | -0.145 |
| CH3NO2 | Methane, nitro- | 4.659 | 4.800 | -0.141 |
| CH3Cl | Methyl chloride | 4.275 | 4.416 | -0.141 |
| HCOOH | Formic acid | 3.178 | 3.319 | -0.141 |
| C3H7ONO | Propyl nitrite | 8.362 | 8.500 | -0.138 |
| HCl | Hydrogen chloride | 2.379 | 2.515 | -0.136 |
| H2S | Hydrogen sulfide | 3.497 | 3.631 | -0.133 |
| O2 | Oxygen diatomic | 1.432 | 1.562 | -0.130 |
| O2 | Oxygen diatomic | 1.434 | 1.562 | -0.128 |
| C4H4O | Furan | 7.103 | 7.230 | -0.127 |
| H2S | Hydrogen sulfide | 3.509 | 3.631 | -0.122 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.931 | 8.049 | -0.119 |
| CHONH2 | formamide | 3.964 | 4.080 | -0.115 |
| CHONH2 | formamide | 3.965 | 4.080 | -0.115 |
| C2H4 | Ethylene | 4.073 | 4.188 | -0.115 |
| CH3OH | Methyl alcohol | 3.096 | 3.210 | -0.114 |
| CH3OH | Methyl alcohol | 3.096 | 3.210 | -0.114 |
| HCl | Hydrogen chloride | 2.405 | 2.515 | -0.110 |
| C2H4 | Ethylene | 4.079 | 4.188 | -0.109 |
| C2H5CN | ethyl cyanide | 6.134 | 6.240 | -0.106 |
| NO | Nitric oxide | 1.595 | 1.698 | -0.103 |
| NO | Nitric oxide | 1.595 | 1.698 | -0.103 |
| CH2ClCH2OH | 2-Chloroethanol | 6.779 | 6.880 | -0.102 |
| SO3 | Sulfur trioxide | 4.196 | 4.297 | -0.101 |
| CH3CH2SH | ethanethiol | 7.280 | 7.380 | -0.099 |
| CO | Carbon monoxide | 1.854 | 1.953 | -0.099 |
| CH2CHCHO | Acrolein | 6.281 | 6.379 | -0.098 |
| C2H5Br | Ethyl bromide | 7.185 | 7.280 | -0.096 |
| CO2 | Carbon dioxide | 2.412 | 2.507 | -0.095 |
| HCOOC2H5 | Ethyl formate | 6.787 | 6.880 | -0.093 |
| CO2 | Carbon dioxide | 2.415 | 2.507 | -0.093 |
| NH3 | Ammonia | 2.017 | 2.103 | -0.085 |
| NH3 | Ammonia | 2.018 | 2.103 | -0.085 |
| HF | Hydrogen fluoride | 0.720 | 0.800 | -0.080 |
| HCOOH | Formic acid | 3.239 | 3.319 | -0.080 |
| F2 | Fluorine diatomic | 1.081 | 1.160 | -0.080 |
| CH3CH2SH | ethanethiol | 7.303 | 7.380 | -0.076 |
| CH3CH2CH2CH3 | Butane | 7.945 | 8.020 | -0.075 |
| CF2Cl2 | difluorodichloromethane | 6.297 | 6.370 | -0.074 |
| CH3F | Methyl fluoride | 2.471 | 2.540 | -0.069 |
| F2SO | Thionyl Fluoride | 3.859 | 3.927 | -0.068 |
| SF6 | Sulfur Hexafluoride | 4.424 | 4.490 | -0.066 |
| CH3COCH3 | Acetone | 6.204 | 6.270 | -0.065 |
| CH3F | Methyl fluoride | 2.480 | 2.540 | -0.060 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.910 | 7.969 | -0.059 |
| N2 | Nitrogen diatomic | 1.683 | 1.710 | -0.027 |
| N2 | Nitrogen diatomic | 1.683 | 1.710 | -0.027 |
| C6H12 | hex-1-ene | 11.623 | 11.650 | -0.027 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.979 | 8.000 | -0.022 |
| N2 | Nitrogen diatomic | 1.691 | 1.710 | -0.020 |
| B2H6 | Diborane | 5.096 | 5.115 | -0.019 |
| B2H6 | Diborane | 5.100 | 5.115 | -0.016 |
| CHCl3 | Chloroform | 8.115 | 8.129 | -0.014 |
| C4H10O | 1-Butanol | 8.555 | 8.570 | -0.014 |
| C4H10O | Ethoxy ethane | 8.723 | 8.730 | -0.006 |
| H2+ | Hydrogen cation | 0.464 | 0.469 | -0.006 |
| CH2CHCH3 | Propene | 5.990 | 5.990 | -0.000 |
| CH2CHCH3 | Propene | 5.992 | 5.990 | 0.002 |
| C3H4N2 | 1H-Imidazole | 7.094 | 7.090 | 0.004 |
| C4H8O2 | Ethyl acetate | 8.625 | 8.620 | 0.005 |
| C4H5N | Pyrrole | 7.953 | 7.940 | 0.013 |
| CCl4 | Carbon tetrachloride | 10.024 | 10.002 | 0.021 |
| SiH4 | Silane | 4.801 | 4.777 | 0.023 |
| H2 | Hydrogen diatomic | 0.811 | 0.787 | 0.024 |
| SiH4 | Silane | 4.803 | 4.777 | 0.025 |
| CH2CHCH2CH3 | 1-Butene | 7.861 | 7.830 | 0.031 |
| CH3CN | Acetonitrile | 4.311 | 4.280 | 0.031 |
| C3H6O3 | 1,3,5-Trioxane | 7.058 | 7.020 | 0.039 |
| C3H7OH | 1-Propanol | 6.711 | 6.670 | 0.041 |
| CH3NH2 | methyl amine | 3.795 | 3.754 | 0.042 |
| CH3NH2 | methyl amine | 3.796 | 3.754 | 0.042 |
| C2H6 | Ethane | 4.274 | 4.226 | 0.048 |
| C10H22 | Decane | 19.157 | 19.100 | 0.057 |
| C2H6 | Ethane | 4.287 | 4.226 | 0.061 |
| C2H6 | Ethane | 4.287 | 4.226 | 0.061 |
| C2H6 | Ethane | 4.302 | 4.226 | 0.076 |
| CH4 | Methane | 2.526 | 2.448 | 0.078 |
| CH4 | Methane | 2.526 | 2.448 | 0.078 |
| C10H8 | naphthalene | 17.494 | 17.400 | 0.094 |
| PF5 | Phosphorus pentafluoride | 3.772 | 3.650 | 0.122 |
| P | Phosphorus atom | 3.754 | 3.630 | 0.124 |
| Si2H6 | disilane | 9.535 | 9.410 | 0.126 |
| CH3CHO | Acetaldehyde | 4.440 | 4.278 | 0.162 |
| C3H8 | Propane | 6.112 | 5.921 | 0.191 |
| CH3SH | Methanethiol | 5.384 | 5.186 | 0.198 |
| C3H8 | Propane | 6.121 | 5.921 | 0.200 |
| C6H6 | Benzene | 10.162 | 9.959 | 0.202 |
| CH3SH | Methanethiol | 5.399 | 5.186 | 0.213 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 18.140 | 17.886 | 0.254 |
| CH2CCH2 | allene | 5.964 | 5.690 | 0.274 |
| PH3 | Phosphine | 4.511 | 4.237 | 0.274 |
| PH3 | Phosphine | 4.525 | 4.237 | 0.289 |
| C4H2 | Diacetylene | 7.100 | 6.811 | 0.289 |
| C3F6 | hexafluoropropene | 6.141 | 5.838 | 0.303 |
| CO | Carbon monoxide | 2.280 | 1.953 | 0.327 |
| GeH4 | Germane | 5.343 | 4.770 | 0.573 |
| GeH4 | Germane | 5.360 | 4.770 | 0.590 |
| C6H4Cl2 | 1,3-dichlorobenzene | 14.496 | 13.729 | 0.767 |
| N2 | Nitrogen diatomic | 4.511 | 1.710 | 2.801 |
| C10H8 | Azulene | 19.292 | 15.520 | 3.772 |