III.G.11. |
Comparison of polarizabilities for TPSSh/aug-cc-pVDZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.919 | ||
NaLi | lithium sodium | 35.194 | 39.999 | -4.806 |
ClF3 | Chlorine trifluoride | 4.292 | 7.483 | -3.191 |
SiH3Cl | chlorosilane | 6.319 | 9.113 | -2.795 |
ClF3 | Chlorine trifluoride | 4.880 | 7.483 | -2.603 |
BeH2 | beryllium dihydride | 3.060 | 4.340 | -1.281 |
CS2 | Carbon disulfide | 8.069 | 8.749 | -0.680 |
CSe2 | Carbon diselenide | 10.599 | 11.269 | -0.670 |
HCCCl | Chloroacetylene | 5.484 | 6.070 | -0.585 |
BCl3 | Borane, trichloro- | 8.184 | 8.700 | -0.516 |
O3 | Ozone | 2.691 | 3.079 | -0.388 |
BrCN | Cyanogen bromide | 5.467 | 5.824 | -0.356 |
CH2Cl2 | Methylene chloride | 6.334 | 6.659 | -0.325 |
H2Se | Hydrogen selenide | 4.490 | 4.770 | -0.280 |
C2H4S | Thiirane | 6.630 | 6.910 | -0.280 |
HBr | hydrogen bromide | 3.345 | 3.616 | -0.271 |
CH3Br | methyl bromide | 5.341 | 5.610 | -0.269 |
Cl2 | Chlorine diatomic | 4.372 | 4.610 | -0.238 |
AsH3 | Arsine | 5.236 | 5.468 | -0.232 |
AsCl3 | Arsenous trichloride | 11.162 | 11.370 | -0.209 |
CH2Br2 | dibromomethane | 8.476 | 8.680 | -0.204 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.309 | 6.499 | -0.191 |
NO2 | Nitrogen dioxide | 2.724 | 2.910 | -0.186 |
NO2 | Nitrogen dioxide | 2.724 | 2.910 | -0.186 |
CH3CH2CH2CN | Butanenitrile | 8.224 | 8.400 | -0.176 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.326 | 6.499 | -0.173 |
N2O4 | Dinitrogen tetroxide | 6.339 | 6.495 | -0.156 |
C3H6 | Cyclopropane | 5.494 | 5.640 | -0.146 |
N2O | Nitrous oxide | 2.860 | 2.998 | -0.138 |
N2O | Nitrous oxide | 2.860 | 2.998 | -0.138 |
CH3SCH3 | Dimethyl sulfide | 7.416 | 7.550 | -0.134 |
CH2CO | Ketene | 4.281 | 4.400 | -0.119 |
C2H4O | Ethylene oxide | 4.312 | 4.431 | -0.119 |
H2CO | Formaldehyde | 2.653 | 2.770 | -0.117 |
OCS | Carbonyl sulfide | 4.987 | 5.090 | -0.103 |
Si2H6 | disilane | 9.314 | 9.410 | -0.096 |
CH3Cl | Methyl chloride | 4.322 | 4.416 | -0.094 |
CH2F2 | Methane, difluoro- | 2.668 | 2.761 | -0.093 |
CH3Cl | Methyl chloride | 4.324 | 4.416 | -0.092 |
H2S | Hydrogen sulfide | 3.547 | 3.631 | -0.084 |
H2S | Hydrogen sulfide | 3.548 | 3.631 | -0.082 |
HCl | Hydrogen chloride | 2.435 | 2.515 | -0.080 |
H2O | Water | 1.422 | 1.501 | -0.079 |
H2O | Water | 1.423 | 1.501 | -0.079 |
B2H6 | Diborane | 5.039 | 5.115 | -0.076 |
Br2 | Bromine diatomic | 6.357 | 6.431 | -0.074 |
B2H6 | Diborane | 5.042 | 5.115 | -0.074 |
Ne | Neon atom | 0.309 | 0.381 | -0.072 |
HCN | Hydrogen cyanide | 2.524 | 2.593 | -0.069 |
HCN | Hydrogen cyanide | 2.525 | 2.593 | -0.068 |
O2 | Oxygen diatomic | 1.495 | 1.562 | -0.066 |
O2 | Oxygen diatomic | 1.496 | 1.562 | -0.066 |
As4 | Arsenic tetramer | 17.235 | 17.293 | -0.058 |
SiH4 | Silane | 4.723 | 4.777 | -0.054 |
C5H8O | Cyclopentanone | 9.196 | 9.250 | -0.054 |
SiH4 | Silane | 4.726 | 4.777 | -0.052 |
CH3CCH | propyne | 5.505 | 5.550 | -0.045 |
C2H4 | Ethylene | 4.148 | 4.188 | -0.039 |
NO | Nitric oxide | 1.663 | 1.698 | -0.036 |
NH2CH2CH2CH3 | 1-Propanamine | 7.664 | 7.700 | -0.035 |
H2+ | Hydrogen cation | 0.436 | 0.469 | -0.033 |
C2H2 | Acetylene | 3.456 | 3.487 | -0.031 |
CH3CH2OH | Ethanol | 5.085 | 5.112 | -0.027 |
HF | Hydrogen fluoride | 0.775 | 0.800 | -0.025 |
CH2CHCHO | Acrolein | 6.355 | 6.379 | -0.024 |
CO | Carbon monoxide | 1.933 | 1.953 | -0.020 |
CH3OCH3 | Dimethyl ether | 5.140 | 5.160 | -0.020 |
F2 | Fluorine diatomic | 1.143 | 1.160 | -0.018 |
NF3 | Nitrogen trifluoride | 2.798 | 2.810 | -0.012 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.390 | 8.401 | -0.011 |
CHF3 | Methane, trifluoro- | 2.797 | 2.801 | -0.004 |
C2N2 | Cyanogen | 5.013 | 5.015 | -0.002 |
CH3CH2SH | ethanethiol | 7.380 | 7.380 | 0.001 |
H2 | Hydrogen diatomic | 0.794 | 0.787 | 0.006 |
CH3OH | Methyl alcohol | 3.216 | 3.210 | 0.006 |
CH3OH | Methyl alcohol | 3.216 | 3.210 | 0.007 |
CO2 | Carbon dioxide | 2.521 | 2.507 | 0.014 |
CH3F | Methyl fluoride | 2.556 | 2.540 | 0.016 |
CH3F | Methyl fluoride | 2.556 | 2.540 | 0.016 |
CH3CH2CHO | Propanal | 6.368 | 6.350 | 0.019 |
SO2 | Sulfur dioxide | 3.906 | 3.882 | 0.024 |
C2H6O2S | Dimethyl sulfone | 8.426 | 8.401 | 0.026 |
NH3 | Ammonia | 2.132 | 2.103 | 0.029 |
NH3 | Ammonia | 2.132 | 2.103 | 0.029 |
CHCCH2CH3 | 1-Butyne | 7.446 | 7.410 | 0.036 |
CH3CH2CH2CH3 | Butane | 8.057 | 8.020 | 0.037 |
CF3Cl | Methane, chlorotrifluoro- | 4.690 | 4.650 | 0.040 |
N2H4 | Hydrazine | 3.504 | 3.460 | 0.043 |
CH3CH2SH | ethanethiol | 7.423 | 7.380 | 0.044 |
C4H10O | Methyl propyl ether | 8.904 | 8.860 | 0.044 |
N2 | Nitrogen diatomic | 1.755 | 1.710 | 0.045 |
N2 | Nitrogen diatomic | 1.755 | 1.710 | 0.045 |
CH3NO2 | Methane, nitro- | 4.848 | 4.800 | 0.048 |
C5H10O | 3-Pentanone | 9.979 | 9.930 | 0.049 |
HCOOH | Formic acid | 3.375 | 3.319 | 0.055 |
HCOOH | Formic acid | 3.375 | 3.319 | 0.055 |
CF3Br | Bromotrifluoromethane | 5.709 | 5.650 | 0.058 |
C4H4O | Furan | 7.295 | 7.230 | 0.065 |
C2H5CN | ethyl cyanide | 6.309 | 6.240 | 0.069 |
CH4 | Methane | 2.525 | 2.448 | 0.077 |
CH4 | Methane | 2.526 | 2.448 | 0.078 |
C2H5Br | Ethyl bromide | 7.368 | 7.280 | 0.087 |
CH2ClCH2OH | 2-Chloroethanol | 6.983 | 6.880 | 0.103 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 8.156 | 8.049 | 0.106 |
C2H6 | Ethane | 4.334 | 4.226 | 0.108 |
C2H6 | Ethane | 4.335 | 4.226 | 0.109 |
CH2CHCH3 | Propene | 6.106 | 5.990 | 0.116 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 8.135 | 8.000 | 0.135 |
HCOOH | Formic acid | 3.459 | 3.319 | 0.140 |
CH3COCH3 | Acetone | 6.417 | 6.270 | 0.148 |
CH2CHCHO | Acrolein | 6.534 | 6.379 | 0.155 |
GeF4 | Germanium tetrafluoride | 4.212 | 4.050 | 0.162 |
CH3NH2 | methyl amine | 3.918 | 3.754 | 0.165 |
CH3NH2 | methyl amine | 3.918 | 3.754 | 0.165 |
CH3CN | Acetonitrile | 4.446 | 4.280 | 0.167 |
P | Phosphorus atom | 3.804 | 3.630 | 0.174 |
CF3CHF2 | pentafluoroethane | 4.801 | 4.623 | 0.178 |
HCOOC2H5 | Ethyl formate | 7.072 | 6.880 | 0.192 |
SO3 | Sulfur trioxide | 4.498 | 4.297 | 0.201 |
CF2Cl2 | difluorodichloromethane | 6.578 | 6.370 | 0.207 |
CH2CHCH2CH3 | 1-Butene | 8.037 | 7.830 | 0.207 |
SeF6 | Selenium hexafluoride | 5.535 | 5.320 | 0.215 |
C3H7OH | 1-Propanol | 6.888 | 6.670 | 0.218 |
C6H12 | hex-1-ene | 11.881 | 11.650 | 0.231 |
C4H10O | Ethoxy ethane | 8.968 | 8.730 | 0.239 |
C4H5N | Pyrrole | 8.179 | 7.940 | 0.239 |
CHCl3 | Chloroform | 8.378 | 8.129 | 0.249 |
C6H5CHO | benzaldehyde | 13.051 | 12.800 | 0.251 |
C3H4N2 | 1H-Imidazole | 7.352 | 7.090 | 0.263 |
CH3SH | Methanethiol | 5.452 | 5.186 | 0.265 |
C3H8 | Propane | 6.187 | 5.921 | 0.266 |
C3H8 | Propane | 6.188 | 5.921 | 0.267 |
CH3SH | Methanethiol | 5.454 | 5.186 | 0.267 |
CH3SOCH3 | Dimethyl sulfoxide | 8.249 | 7.969 | 0.280 |
PH3 | Phosphine | 4.518 | 4.237 | 0.281 |
PH3 | Phosphine | 4.519 | 4.237 | 0.282 |
C4H8O2 | Ethyl acetate | 8.938 | 8.620 | 0.318 |
CH3CHO | Acetaldehyde | 4.612 | 4.278 | 0.334 |
CCl4 | Carbon tetrachloride | 10.372 | 10.002 | 0.370 |
C3H6O3 | 1,3,5-Trioxane | 7.395 | 7.020 | 0.376 |
SF6 | Sulfur Hexafluoride | 4.869 | 4.490 | 0.379 |
C6H6 | Benzene | 10.354 | 9.959 | 0.395 |
CH2CCH2 | allene | 6.124 | 5.690 | 0.434 |
GeH4 | Germane | 5.205 | 4.770 | 0.435 |
GeH4 | Germane | 5.208 | 4.770 | 0.438 |
C10H22 | Decane | 19.582 | 19.100 | 0.483 |
PF5 | Phosphorus pentafluoride | 4.136 | 3.650 | 0.486 |
C10H8 | naphthalene | 18.050 | 17.400 | 0.650 |
C4H2 | Diacetylene | 7.480 | 6.811 | 0.670 |
N2 | Nitrogen diatomic | 2.415 | 1.710 | 0.705 |
C3F6 | hexafluoropropene | 6.600 | 5.838 | 0.762 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 18.665 | 17.886 | 0.779 |
C6H4Cl2 | 1,3-dichlorobenzene | 14.856 | 13.729 | 1.126 |
C10H8 | Azulene | 19.677 | 15.520 | 4.157 |