III.G.11. |
Comparison of polarizabilities for LSDA/TZVP
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.406 | ||
ClF3 | Chlorine trifluoride | 3.404 | 7.483 | -4.079 |
ClF3 | Chlorine trifluoride | 3.928 | 7.483 | -3.555 |
PBr3 | Phosphorus tribromide | 11.473 | 14.380 | -2.906 |
AsCl3 | Arsenous trichloride | 8.806 | 11.370 | -2.564 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.328 | 17.886 | -2.558 |
CSe2 | Carbon diselenide | 8.851 | 11.269 | -2.419 |
As4 | Arsenic tetramer | 15.164 | 17.293 | -2.129 |
Cl2 | Chlorine diatomic | 2.663 | 4.610 | -1.947 |
Cl2CS | Thiophosgene | 7.705 | 9.573 | -1.868 |
BeH2 | beryllium dihydride | 2.558 | 4.340 | -1.783 |
HCCCl | Chloroacetylene | 4.398 | 6.070 | -1.671 |
H2Se | Hydrogen selenide | 3.148 | 4.770 | -1.622 |
BBr3 | Boron tribromide | 9.930 | 11.351 | -1.420 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.026 | 8.401 | -1.374 |
H2S | Hydrogen sulfide | 2.392 | 3.631 | -1.239 |
HCl | Hydrogen chloride | 1.373 | 2.515 | -1.141 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.397 | 6.499 | -1.102 |
AsH3 | Arsine | 4.390 | 5.468 | -1.078 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.457 | 6.499 | -1.042 |
O3 | Ozone | 2.176 | 3.079 | -0.904 |
CH3CH2SH | ethanethiol | 6.544 | 7.380 | -0.836 |
CH3SH | Methanethiol | 4.414 | 5.186 | -0.773 |
C2H2 | Acetylene | 2.728 | 3.487 | -0.759 |
C2H6O2S | Dimethyl sulfone | 7.647 | 8.401 | -0.753 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.898 | 15.610 | -0.712 |
SO2 | Sulfur dioxide | 3.174 | 3.882 | -0.708 |
N2H4 | Hydrazine | 2.753 | 3.460 | -0.707 |
SeF6 | Selenium hexafluoride | 4.642 | 5.320 | -0.678 |
NO2 | Nitrogen dioxide | 2.270 | 2.910 | -0.640 |
C2N2 | Cyanogen | 4.376 | 5.015 | -0.638 |
CHCCH2CH3 | 1-Butyne | 6.800 | 7.410 | -0.610 |
NH3 | Ammonia | 1.539 | 2.103 | -0.564 |
N2O | Nitrous oxide | 2.436 | 2.998 | -0.562 |
PH3 | Phosphine | 3.705 | 4.237 | -0.531 |
F2SO | Thionyl Fluoride | 3.400 | 3.927 | -0.527 |
H2O | Water | 0.982 | 1.501 | -0.519 |
SiH4 | Silane | 4.264 | 4.777 | -0.513 |
HCN | Hydrogen cyanide | 2.089 | 2.593 | -0.504 |
NH2CH2CH2CH3 | 1-Propanamine | 7.226 | 7.700 | -0.474 |
H2CO | Formaldehyde | 2.325 | 2.770 | -0.445 |
C3H4N2 | 1H-Imidazole | 6.659 | 7.090 | -0.431 |
O2 | Oxygen diatomic | 1.132 | 1.562 | -0.430 |
C10H8 | naphthalene | 16.978 | 17.400 | -0.422 |
C5H8O | Cyclopentanone | 8.831 | 9.250 | -0.418 |
BF3 | Borane, trifluoro- | 2.006 | 2.420 | -0.414 |
C6H4Cl2 | 1,3-dichlorobenzene | 13.339 | 13.729 | -0.390 |
F2 | Fluorine diatomic | 0.781 | 1.160 | -0.379 |
F2 | Fluorine diatomic | 0.781 | 1.160 | -0.379 |
CO2 | Carbon dioxide | 2.134 | 2.507 | -0.374 |
C4H2 | Diacetylene | 6.441 | 6.811 | -0.369 |
HCOOH | Formic acid | 2.961 | 3.319 | -0.358 |
CH3NH2 | methyl amine | 3.404 | 3.754 | -0.349 |
C3H6 | Cyclopropane | 5.292 | 5.640 | -0.348 |
B2H6 | Diborane | 4.778 | 5.115 | -0.338 |
C4H10O | Methyl propyl ether | 8.523 | 8.860 | -0.337 |
CH3F | Methyl fluoride | 2.220 | 2.540 | -0.319 |
H2 | Hydrogen diatomic | 0.469 | 0.787 | -0.318 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.733 | 8.049 | -0.316 |
CH2CHCH3 | Propene | 5.674 | 5.990 | -0.315 |
HF | Hydrogen fluoride | 0.490 | 0.800 | -0.310 |
HCOOH | Formic acid | 3.034 | 3.319 | -0.285 |
C6H12 | hex-1-ene | 11.406 | 11.650 | -0.244 |
CH2CHCH2CH3 | 1-Butene | 7.590 | 7.830 | -0.240 |
N2 | Nitrogen diatomic | 1.481 | 1.710 | -0.229 |
N2 | Nitrogen diatomic | 1.481 | 1.710 | -0.229 |
CH4 | Methane | 2.226 | 2.448 | -0.222 |
CO | Carbon monoxide | 1.740 | 1.953 | -0.213 |
CH3CH2CH2CH3 | Butane | 7.852 | 8.020 | -0.168 |
C4H8O2 | Ethyl acetate | 8.463 | 8.620 | -0.157 |
C2H6 | Ethane | 4.083 | 4.226 | -0.143 |
C2H6 | Ethane | 4.083 | 4.226 | -0.143 |
C3H7ONO | Propyl nitrite | 8.369 | 8.500 | -0.131 |
H2+ | Hydrogen cation | 0.353 | 0.469 | -0.117 |
C3F6 | hexafluoropropene | 5.799 | 5.838 | -0.040 |
GeH4 | Germane | 4.825 | 4.770 | 0.055 |
C3H8 | Propane | 5.983 | 5.921 | 0.062 |
C60 | Buckminsterfullerene | 79.168 | 79.000 | 0.168 |
C10H8 | Azulene | 18.438 | 15.520 | 2.918 |