III.G.11. |
Comparison of polarizabilities for TPSSh/3-21G*
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 6.674 | ||
C60 | Buckminsterfullerene | 66.027 | 79.000 | -12.973 |
ClF3 | Chlorine trifluoride | 2.605 | 7.483 | -4.879 |
SiH3Cl | chlorosilane | 4.280 | 9.113 | -4.834 |
ClF3 | Chlorine trifluoride | 3.033 | 7.483 | -4.451 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.684 | 17.886 | -4.202 |
NaLi | lithium sodium | 36.028 | 39.999 | -3.971 |
(CH3)3CC(CH3)3 | tetramethylbutane | 11.978 | 15.610 | -3.632 |
C10H8 | naphthalene | 13.769 | 17.400 | -3.631 |
C10H22 | Decane | 15.736 | 19.100 | -3.364 |
CSe2 | Carbon diselenide | 7.960 | 11.269 | -3.309 |
C9H20 | Nonane | 14.137 | 17.370 | -3.233 |
C6H5CHO | benzaldehyde | 9.680 | 12.800 | -3.121 |
AsCl3 | Arsenous trichloride | 8.284 | 11.370 | -3.086 |
CH2Br2 | dibromomethane | 5.831 | 8.680 | -2.849 |
BCl3 | Borane, trichloro- | 5.880 | 8.700 | -2.820 |
CS2 | Carbon disulfide | 5.947 | 8.749 | -2.802 |
C6H4Cl2 | 1,3-dichlorobenzene | 10.976 | 13.729 | -2.753 |
As4 | Arsenic tetramer | 14.574 | 17.293 | -2.719 |
HCCCl | Chloroacetylene | 3.425 | 6.070 | -2.645 |
CCl4 | Carbon tetrachloride | 7.380 | 10.002 | -2.622 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.786 | 8.401 | -2.615 |
C6H12 | hex-1-ene | 9.138 | 11.650 | -2.512 |
C6H6 | Benzene | 7.506 | 9.959 | -2.453 |
C2H6O2S | Dimethyl sulfone | 5.950 | 8.401 | -2.451 |
CH2Cl2 | Methylene chloride | 4.248 | 6.659 | -2.411 |
C4H5N | Pyrrole | 5.530 | 7.940 | -2.410 |
CHCl3 | Chloroform | 5.784 | 8.129 | -2.345 |
Si2H6 | disilane | 7.082 | 9.410 | -2.328 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.692 | 8.000 | -2.308 |
Br2 | Bromine diatomic | 4.135 | 6.431 | -2.296 |
C5H10O | 3-Pentanone | 7.684 | 9.930 | -2.246 |
CH3SCH3 | Dimethyl sulfide | 5.342 | 7.550 | -2.208 |
C4H4O | Furan | 5.030 | 7.230 | -2.200 |
N2O4 | Dinitrogen tetroxide | 4.309 | 6.495 | -2.186 |
CH3CH2CH2CN | Butanenitrile | 6.243 | 8.400 | -2.157 |
CHCCH2CH3 | 1-Butyne | 5.263 | 7.410 | -2.147 |
CH3CH2SH | ethanethiol | 5.266 | 7.380 | -2.114 |
BrCN | Cyanogen bromide | 3.711 | 5.824 | -2.113 |
C3H4N2 | 1H-Imidazole | 5.002 | 7.090 | -2.088 |
CH3CH2SH | ethanethiol | 5.295 | 7.380 | -2.085 |
C2H4S | Thiirane | 4.825 | 6.910 | -2.085 |
BeH2 | beryllium dihydride | 2.276 | 4.340 | -2.065 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.451 | 6.499 | -2.049 |
CF3Br | Bromotrifluoromethane | 3.605 | 5.650 | -2.046 |
C5H8O | Cyclopentanone | 7.207 | 9.250 | -2.043 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.458 | 6.499 | -2.041 |
C2H5Br | Ethyl bromide | 5.239 | 7.280 | -2.041 |
CH3SOCH3 | Dimethyl sulfoxide | 5.930 | 7.969 | -2.039 |
NH2CH2CH2CH3 | 1-Propanamine | 5.664 | 7.700 | -2.036 |
CF2Cl2 | difluorodichloromethane | 4.354 | 6.370 | -2.016 |
Cl2 | Chlorine diatomic | 2.598 | 4.610 | -2.012 |
C4H2 | Diacetylene | 4.801 | 6.811 | -2.010 |
CH3Br | methyl bromide | 3.604 | 5.610 | -2.006 |
C4H10O | Methyl propyl ether | 6.880 | 8.860 | -1.980 |
CH2CHCHO | Acrolein | 4.419 | 6.379 | -1.960 |
SeF6 | Selenium hexafluoride | 3.372 | 5.320 | -1.948 |
CH2ClCH2OH | 2-Chloroethanol | 4.950 | 6.880 | -1.930 |
H2Se | Hydrogen selenide | 2.843 | 4.770 | -1.927 |
N2 | Nitrogen diatomic | -0.188 | 1.710 | -1.898 |
SF6 | Sulfur Hexafluoride | 2.601 | 4.490 | -1.889 |
CH3CCH | propyne | 3.662 | 5.550 | -1.888 |
P | Phosphorus atom | 1.760 | 3.630 | -1.870 |
CH2CHCH2CH3 | 1-Butene | 5.961 | 7.830 | -1.869 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.181 | 8.049 | -1.868 |
CH2CHCHO | Acrolein | 4.566 | 6.379 | -1.814 |
C4H8O2 | Ethyl acetate | 6.817 | 8.620 | -1.803 |
CF3Cl | Methane, chlorotrifluoro- | 2.863 | 4.650 | -1.787 |
C4H10O | Ethoxy ethane | 6.953 | 8.730 | -1.777 |
CH3CH2CH2CH3 | Butane | 6.274 | 8.020 | -1.746 |
OCS | Carbonyl sulfide | 3.358 | 5.090 | -1.732 |
AsH3 | Arsine | 3.764 | 5.468 | -1.704 |
CH2CO | Ketene | 2.705 | 4.400 | -1.695 |
HBr | hydrogen bromide | 1.922 | 3.616 | -1.694 |
CF3CHF2 | pentafluoroethane | 2.940 | 4.623 | -1.684 |
CH3CH2CHO | Propanal | 4.700 | 6.350 | -1.650 |
HCOOC2H5 | Ethyl formate | 5.256 | 6.880 | -1.624 |
CH2CHCH3 | Propene | 4.378 | 5.990 | -1.611 |
H2S | Hydrogen sulfide | 2.031 | 3.631 | -1.599 |
H2S | Hydrogen sulfide | 2.034 | 3.631 | -1.597 |
C2H2 | Acetylene | 1.892 | 3.487 | -1.595 |
C2N2 | Cyanogen | 3.439 | 5.015 | -1.576 |
SiH4 | Silane | 3.203 | 4.777 | -1.575 |
SiH4 | Silane | 3.203 | 4.777 | -1.574 |
C3F6 | hexafluoropropene | 4.265 | 5.838 | -1.573 |
C2H5CN | ethyl cyanide | 4.668 | 6.240 | -1.572 |
CH3Cl | Methyl chloride | 2.862 | 4.416 | -1.553 |
CH3Cl | Methyl chloride | 2.863 | 4.416 | -1.553 |
CH3COCH3 | Acetone | 4.724 | 6.270 | -1.546 |
Xe | Xenon atom | 2.464 | 4.005 | -1.541 |
C3H6O3 | 1,3,5-Trioxane | 5.479 | 7.020 | -1.541 |
CH2CCH2 | allene | 4.188 | 5.690 | -1.502 |
CH3SH | Methanethiol | 3.688 | 5.186 | -1.499 |
CH3SH | Methanethiol | 3.690 | 5.186 | -1.496 |
C3H6 | Cyclopropane | 4.167 | 5.640 | -1.473 |
C3H7OH | 1-Propanol | 5.208 | 6.670 | -1.462 |
C2H4 | Ethylene | 2.729 | 4.188 | -1.459 |
N2H4 | Hydrazine | 2.014 | 3.460 | -1.446 |
SO2 | Sulfur dioxide | 2.454 | 3.882 | -1.429 |
CH3NO2 | Methane, nitro- | 3.372 | 4.800 | -1.428 |
O3 | Ozone | 1.663 | 3.079 | -1.416 |
CH3OCH3 | Dimethyl ether | 3.746 | 5.160 | -1.414 |
SO3 | Sulfur trioxide | 2.891 | 4.297 | -1.406 |
PF5 | Phosphorus pentafluoride | 2.251 | 3.650 | -1.398 |
CH3CH2OH | Ethanol | 3.728 | 5.112 | -1.385 |
GeF4 | Germanium tetrafluoride | 2.696 | 4.050 | -1.354 |
HCl | Hydrogen chloride | 1.189 | 2.515 | -1.325 |
PH3 | Phosphine | 2.955 | 4.237 | -1.282 |
PH3 | Phosphine | 2.959 | 4.237 | -1.277 |
NO2 | Nitrogen dioxide | 1.640 | 2.910 | -1.270 |
NO2 | Nitrogen dioxide | 1.640 | 2.910 | -1.270 |
N2O | Nitrous oxide | 1.770 | 2.998 | -1.228 |
N2O | Nitrous oxide | 1.770 | 2.998 | -1.227 |
C2H4O | Ethylene oxide | 3.205 | 4.431 | -1.226 |
CHF3 | Methane, trifluoro- | 1.584 | 2.801 | -1.217 |
HCOOH | Formic acid | 2.121 | 3.319 | -1.198 |
HCOOH | Formic acid | 2.121 | 3.319 | -1.198 |
C3H8 | Propane | 4.748 | 5.921 | -1.173 |
C3H8 | Propane | 4.749 | 5.921 | -1.173 |
CH3CN | Acetonitrile | 3.127 | 4.280 | -1.152 |
HCOOH | Formic acid | 2.178 | 3.319 | -1.142 |
CH3NH2 | methyl amine | 2.619 | 3.754 | -1.135 |
CH3NH2 | methyl amine | 2.619 | 3.754 | -1.134 |
CH2F2 | Methane, difluoro- | 1.661 | 2.761 | -1.100 |
NH3 | Ammonia | 1.010 | 2.103 | -1.093 |
NH3 | Ammonia | 1.010 | 2.103 | -1.092 |
B2H6 | Diborane | 4.043 | 5.115 | -1.073 |
B2H6 | Diborane | 4.045 | 5.115 | -1.070 |
NF3 | Nitrogen trifluoride | 1.742 | 2.810 | -1.068 |
HCN | Hydrogen cyanide | 1.535 | 2.593 | -1.059 |
HCN | Hydrogen cyanide | 1.535 | 2.593 | -1.058 |
H2CO | Formaldehyde | 1.721 | 2.770 | -1.049 |
CH3OH | Methyl alcohol | 2.182 | 3.210 | -1.027 |
CH3OH | Methyl alcohol | 2.183 | 3.210 | -1.027 |
CH3CHO | Acetaldehyde | 3.266 | 4.278 | -1.012 |
C2H6 | Ethane | 3.248 | 4.226 | -0.979 |
C2H6 | Ethane | 3.248 | 4.226 | -0.978 |
CO2 | Carbon dioxide | 1.557 | 2.507 | -0.950 |
GeH4 | Germane | 3.889 | 4.770 | -0.881 |
GeH4 | Germane | 3.892 | 4.770 | -0.878 |
H2O | Water | 0.638 | 1.501 | -0.863 |
H2O | Water | 0.638 | 1.501 | -0.863 |
CH3F | Methyl fluoride | 1.718 | 2.540 | -0.822 |
CH3F | Methyl fluoride | 1.718 | 2.540 | -0.822 |
NO | Nitric oxide | 0.891 | 1.698 | -0.807 |
O2 | Oxygen diatomic | 0.802 | 1.562 | -0.760 |
O2 | Oxygen diatomic | 0.802 | 1.562 | -0.760 |
CH4 | Methane | 1.732 | 2.448 | -0.716 |
CH4 | Methane | 1.733 | 2.448 | -0.715 |
CO | Carbon monoxide | 1.258 | 1.953 | -0.695 |
N2 | Nitrogen diatomic | 1.031 | 1.710 | -0.679 |
N2 | Nitrogen diatomic | 1.031 | 1.710 | -0.679 |
F2 | Fluorine diatomic | 0.484 | 1.160 | -0.676 |
HF | Hydrogen fluoride | 0.262 | 0.800 | -0.538 |
Ne | Neon atom | 0.018 | 0.381 | -0.363 |
C10H8 | Azulene | 15.173 | 15.520 | -0.347 |
CaO | Calcium monoxide | 13.675 | 2.841 | 10.834 |
K | Potassium atom | 54.917 | 43.400 | 11.517 |