III.G.11. |
Comparison of polarizabilities for TPSSh/aug-cc-pVTZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
NaLi | lithium sodium | 35.234 | 39.999 | -4.765 |
ClF3 | Chlorine trifluoride | 4.248 | 7.483 | -3.235 |
SiH3Cl | chlorosilane | 6.317 | 9.113 | -2.796 |
ClF3 | Chlorine trifluoride | 4.879 | 7.483 | -2.604 |
BeH2 | beryllium dihydride | 3.059 | 4.340 | -1.281 |
CS2 | Carbon disulfide | 8.125 | 8.749 | -0.624 |
CSe2 | Carbon diselenide | 10.712 | 11.269 | -0.557 |
HCCCl | Chloroacetylene | 5.547 | 6.070 | -0.523 |
BCl3 | Borane, trichloro- | 8.305 | 8.700 | -0.395 |
O3 | Ozone | 2.760 | 3.079 | -0.320 |
BrCN | Cyanogen bromide | 5.544 | 5.824 | -0.279 |
C2H4S | Thiirane | 6.647 | 6.910 | -0.263 |
CH3CH2CH2CN | Butanenitrile | 8.156 | 8.400 | -0.244 |
C2H6O2S | Dimethyl sulfone | 8.177 | 8.401 | -0.224 |
C3H6 | Cyclopropane | 5.447 | 5.640 | -0.193 |
CH2Cl2 | Methylene chloride | 6.469 | 6.659 | -0.191 |
Si2H6 | disilane | 9.230 | 9.410 | -0.180 |
AsH3 | Arsine | 5.291 | 5.468 | -0.177 |
NO2 | Nitrogen dioxide | 2.763 | 2.910 | -0.148 |
NO2 | Nitrogen dioxide | 2.763 | 2.910 | -0.147 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.357 | 6.499 | -0.143 |
N2O4 | Dinitrogen tetroxide | 6.354 | 6.495 | -0.141 |
H2Se | Hydrogen selenide | 4.633 | 4.770 | -0.137 |
C2H4O | Ethylene oxide | 4.297 | 4.431 | -0.134 |
CH3SCH3 | Dimethyl sulfide | 7.418 | 7.550 | -0.132 |
C5H8O | Cyclopentanone | 9.122 | 9.250 | -0.128 |
CH2CO | Ketene | 4.272 | 4.400 | -0.128 |
B2H6 | Diborane | 4.988 | 5.115 | -0.127 |
N2O | Nitrous oxide | 2.872 | 2.998 | -0.126 |
N2O | Nitrous oxide | 2.872 | 2.998 | -0.126 |
B2H6 | Diborane | 4.990 | 5.115 | -0.125 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.374 | 6.499 | -0.125 |
CH3Br | methyl bromide | 5.495 | 5.610 | -0.115 |
AsCl3 | Arsenous trichloride | 11.257 | 11.370 | -0.113 |
H2CO | Formaldehyde | 2.678 | 2.770 | -0.091 |
NH2CH2CH2CH3 | 1-Propanamine | 7.608 | 7.700 | -0.091 |
SiH4 | Silane | 4.689 | 4.777 | -0.088 |
SiH4 | Silane | 4.691 | 4.777 | -0.087 |
Cl2 | Chlorine diatomic | 4.531 | 4.610 | -0.079 |
CH2CHCHO | Acrolein | 6.304 | 6.379 | -0.076 |
CH3CCH | propyne | 5.475 | 5.550 | -0.075 |
C2H4 | Ethylene | 4.123 | 4.188 | -0.064 |
CH2F2 | Methane, difluoro- | 2.697 | 2.761 | -0.063 |
HCN | Hydrogen cyanide | 2.530 | 2.593 | -0.063 |
HCN | Hydrogen cyanide | 2.531 | 2.593 | -0.063 |
OCS | Carbonyl sulfide | 5.034 | 5.090 | -0.056 |
HBr | hydrogen bromide | 3.564 | 3.616 | -0.051 |
CH3CH2OH | Ethanol | 5.066 | 5.112 | -0.047 |
CH3OCH3 | Dimethyl ether | 5.114 | 5.160 | -0.046 |
SO2 | Sulfur dioxide | 3.846 | 3.882 | -0.037 |
H2O | Water | 1.467 | 1.501 | -0.034 |
C2N2 | Cyanogen | 4.980 | 5.015 | -0.034 |
H2O | Water | 1.467 | 1.501 | -0.034 |
C5H10O | 3-Pentanone | 9.899 | 9.930 | -0.031 |
CHCCH2CH3 | 1-Butyne | 7.382 | 7.410 | -0.028 |
H2+ | Hydrogen cation | 0.442 | 0.469 | -0.027 |
CH3CH2CH2CH3 | Butane | 7.993 | 8.020 | -0.026 |
C2H2 | Acetylene | 3.462 | 3.487 | -0.024 |
C4H10O | Methyl propyl ether | 8.841 | 8.860 | -0.019 |
CH3CH2CHO | Propanal | 6.332 | 6.350 | -0.018 |
H2 | Hydrogen diatomic | 0.778 | 0.787 | -0.010 |
CH3Cl | Methyl chloride | 4.410 | 4.416 | -0.006 |
CH3Cl | Methyl chloride | 4.411 | 4.416 | -0.005 |
CO | Carbon monoxide | 1.948 | 1.953 | -0.005 |
Ne | Neon atom | 0.377 | 0.381 | -0.004 |
O2 | Oxygen diatomic | 1.559 | 1.562 | -0.003 |
O2 | Oxygen diatomic | 1.559 | 1.562 | -0.002 |
C4H4O | Furan | 7.233 | 7.230 | 0.003 |
CH3CH2SH | ethanethiol | 7.384 | 7.380 | 0.004 |
CH3OH | Methyl alcohol | 3.219 | 3.210 | 0.010 |
CH3OH | Methyl alcohol | 3.220 | 3.210 | 0.010 |
NO | Nitric oxide | 1.711 | 1.698 | 0.012 |
C2H5CN | ethyl cyanide | 6.259 | 6.240 | 0.019 |
H2S | Hydrogen sulfide | 3.654 | 3.631 | 0.024 |
H2S | Hydrogen sulfide | 3.655 | 3.631 | 0.025 |
CH2Br2 | dibromomethane | 8.710 | 8.680 | 0.030 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 8.081 | 8.049 | 0.031 |
CH3F | Methyl fluoride | 2.573 | 2.540 | 0.033 |
CH3F | Methyl fluoride | 2.573 | 2.540 | 0.033 |
CHF3 | Methane, trifluoro- | 2.834 | 2.801 | 0.034 |
As4 | Arsenic tetramer | 17.328 | 17.293 | 0.035 |
CH3CH2SH | ethanethiol | 7.414 | 7.380 | 0.035 |
HF | Hydrogen fluoride | 0.838 | 0.800 | 0.038 |
NF3 | Nitrogen trifluoride | 2.849 | 2.810 | 0.039 |
CO2 | Carbon dioxide | 2.552 | 2.507 | 0.044 |
N2 | Nitrogen diatomic | 1.755 | 1.710 | 0.045 |
N2 | Nitrogen diatomic | 1.756 | 1.710 | 0.045 |
N2H4 | Hydrazine | 3.509 | 3.460 | 0.049 |
CH2CHCH3 | Propene | 6.044 | 5.990 | 0.054 |
CH3NO2 | Methane, nitro- | 4.854 | 4.800 | 0.055 |
HCl | Hydrogen chloride | 2.571 | 2.515 | 0.056 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.460 | 8.401 | 0.059 |
NH3 | Ammonia | 2.163 | 2.103 | 0.060 |
NH3 | Ammonia | 2.163 | 2.103 | 0.060 |
SO3 | Sulfur trioxide | 4.360 | 4.297 | 0.063 |
F2 | Fluorine diatomic | 1.224 | 1.160 | 0.064 |
CH4 | Methane | 2.513 | 2.448 | 0.065 |
CH4 | Methane | 2.513 | 2.448 | 0.065 |
HCOOH | Formic acid | 3.389 | 3.319 | 0.070 |
HCOOH | Formic acid | 3.390 | 3.319 | 0.070 |
C2H6 | Ethane | 4.307 | 4.226 | 0.081 |
C2H6 | Ethane | 4.307 | 4.226 | 0.081 |
SeF6 | Selenium hexafluoride | 5.419 | 5.320 | 0.099 |
CH2CHCHO | Acrolein | 6.478 | 6.379 | 0.099 |
C6H5CHO | benzaldehyde | 12.900 | 12.800 | 0.100 |
CH3COCH3 | Acetone | 6.375 | 6.270 | 0.105 |
C6H12 | hex-1-ene | 11.763 | 11.650 | 0.113 |
CH2CHCH2CH3 | 1-Butene | 7.952 | 7.830 | 0.122 |
CF3Cl | Methane, chlorotrifluoro- | 4.772 | 4.650 | 0.122 |
GeF4 | Germanium tetrafluoride | 4.179 | 4.050 | 0.129 |
CH3CN | Acetonitrile | 4.421 | 4.280 | 0.142 |
CH2ClCH2OH | 2-Chloroethanol | 7.024 | 6.880 | 0.144 |
HCOOC2H5 | Ethyl formate | 7.030 | 6.880 | 0.150 |
HCOOH | Formic acid | 3.471 | 3.319 | 0.152 |
CH3NH2 | methyl amine | 3.912 | 3.754 | 0.159 |
CH3NH2 | methyl amine | 3.912 | 3.754 | 0.159 |
C4H5N | Pyrrole | 8.101 | 7.940 | 0.161 |
CH3SOCH3 | Dimethyl sulfoxide | 8.135 | 7.969 | 0.166 |
C2H5Br | Ethyl bromide | 7.447 | 7.280 | 0.166 |
C4H10O | Ethoxy ethane | 8.905 | 8.730 | 0.176 |
C3H7OH | 1-Propanol | 6.849 | 6.670 | 0.179 |
CF3Br | Bromotrifluoromethane | 5.839 | 5.650 | 0.188 |
CF3CHF2 | pentafluoroethane | 4.819 | 4.623 | 0.195 |
Br2 | Bromine diatomic | 6.635 | 6.431 | 0.204 |
C3H4N2 | 1H-Imidazole | 7.296 | 7.090 | 0.207 |
C3H8 | Propane | 6.140 | 5.921 | 0.219 |
C3H8 | Propane | 6.141 | 5.921 | 0.220 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 8.223 | 8.000 | 0.223 |
SF6 | Sulfur Hexafluoride | 4.726 | 4.490 | 0.236 |
C4H8O2 | Ethyl acetate | 8.866 | 8.620 | 0.247 |
P | Phosphorus atom | 3.889 | 3.630 | 0.259 |
C6H6 | Benzene | 10.230 | 9.959 | 0.271 |
PH3 | Phosphine | 4.536 | 4.237 | 0.299 |
PH3 | Phosphine | 4.536 | 4.237 | 0.300 |
CH3SH | Methanethiol | 5.498 | 5.186 | 0.312 |
CH3SH | Methanethiol | 5.500 | 5.186 | 0.313 |
CH3CHO | Acetaldehyde | 4.594 | 4.278 | 0.316 |
C3H6O3 | 1,3,5-Trioxane | 7.338 | 7.020 | 0.318 |
CF2Cl2 | difluorodichloromethane | 6.692 | 6.370 | 0.322 |
C10H22 | Decane | 19.426 | 19.100 | 0.327 |
CH2CCH2 | allene | 6.070 | 5.690 | 0.380 |
PF5 | Phosphorus pentafluoride | 4.039 | 3.650 | 0.389 |
CHCl3 | Chloroform | 8.527 | 8.129 | 0.397 |
C10H8 | naphthalene | 17.818 | 17.400 | 0.418 |
GeH4 | Germane | 5.210 | 4.770 | 0.440 |
GeH4 | Germane | 5.210 | 4.770 | 0.440 |
CCl4 | Carbon tetrachloride | 10.524 | 10.002 | 0.522 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 18.474 | 17.886 | 0.588 |
C4H2 | Diacetylene | 7.423 | 6.811 | 0.613 |
N2 | Nitrogen diatomic | 2.446 | 1.710 | 0.736 |
C3F6 | hexafluoropropene | 6.604 | 5.838 | 0.766 |
C6H4Cl2 | 1,3-dichlorobenzene | 14.837 | 13.729 | 1.108 |
C10H8 | Azulene | 19.421 | 15.520 | 3.901 |