III.G.11. |
Comparison of polarizabilities for LSDA/STO-3G
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 3.927 | ||
NaLi | lithium sodium | 9.322 | 39.999 | -30.677 |
C60 | Buckminsterfullerene | 52.820 | 79.000 | -26.180 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 6.642 | 17.886 | -11.244 |
As4 | Arsenic tetramer | 7.503 | 17.293 | -9.790 |
TiCl4 | Titanium tetrachloride | 5.337 | 15.001 | -9.664 |
(CH3)3CC(CH3)3 | tetramethylbutane | 6.350 | 15.610 | -9.260 |
PBr3 | Phosphorus tribromide | 5.415 | 14.380 | -8.965 |
P4 | Phosphorus tetramer | 5.451 | 13.589 | -8.138 |
GeCl4 | Germanium Tetrachloride | 4.673 | 12.490 | -7.817 |
BBr3 | Boron tribromide | 3.858 | 11.351 | -7.493 |
CSe2 | Carbon diselenide | 3.866 | 11.269 | -7.404 |
C5H11Cl | Pentane, 1-chloro- | 4.714 | 12.000 | -7.286 |
SiH3Cl | chlorosilane | 2.035 | 9.113 | -7.078 |
CH2ClCH2CH3 | Propane, 1-chloro- | 2.956 | 10.000 | -7.044 |
CH2ClCH2CH3 | Propane, 1-chloro- | 3.019 | 10.000 | -6.981 |
C6H4Cl2 | 1,3-dichlorobenzene | 6.999 | 13.729 | -6.730 |
SiCl4 | Silane, tetrachloro- | 4.574 | 11.269 | -6.696 |
AsCl3 | Arsenous trichloride | 4.682 | 11.370 | -6.688 |
C6H12 | hex-1-ene | 4.979 | 11.650 | -6.671 |
PCl3 | Phosphorus trichloride | 4.274 | 10.634 | -6.360 |
C5H12 | Propane, 2,2-dimethyl- | 3.944 | 10.240 | -6.295 |
C6H10 | 1-Hexyne | 4.673 | 10.900 | -6.228 |
Si2H6 | disilane | 3.263 | 9.410 | -6.147 |
C5H12O | Propane, 1-ethoxy- | 4.586 | 10.680 | -6.093 |
Cl2CS | Thiophosgene | 3.520 | 9.573 | -6.053 |
CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 3.835 | 9.879 | -6.045 |
BCl3 | Borane, trichloro- | 2.878 | 8.700 | -5.821 |
C5H10 | 2-Pentene, (E)- | 4.204 | 9.839 | -5.636 |
ClF3 | Chlorine trifluoride | 2.101 | 7.483 | -5.382 |
C5H9N | Propanenitrile, 2,2-dimethyl- | 4.323 | 9.591 | -5.268 |
C4H10O | Methyl propyl ether | 3.724 | 8.860 | -5.136 |
C2H3Br | vinyl bromide | 2.476 | 7.590 | -5.114 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 3.364 | 8.401 | -5.036 |
ClF3 | Chlorine trifluoride | 2.470 | 7.483 | -5.014 |
C6H5F | Fluorobenzene | 5.242 | 10.200 | -4.958 |
C4H10O | 2-Butanol, (.+/-.)- | 3.617 | 8.570 | -4.953 |
Br2 | Bromine diatomic | 1.559 | 6.431 | -4.873 |
CH3CH2CH2CH3 | Butane | 3.184 | 8.020 | -4.836 |
CH3CH2SH | ethanethiol | 2.551 | 7.380 | -4.828 |
CH2CHCH2CH3 | 1-Butene | 3.275 | 7.830 | -4.555 |
C4H8O2 | Ethyl acetate | 4.066 | 8.620 | -4.553 |
C2H4S | Thiirane | 2.374 | 6.910 | -4.536 |
C3H7ONO | Propyl nitrite | 4.018 | 8.500 | -4.482 |
CH3CHCHCH3 | 2-Butene, (E)- | 3.417 | 7.880 | -4.463 |
CHOCHCHCH3 | 2-Butenal | 4.045 | 8.500 | -4.455 |
C4H6O2 | 2,3-Butanedione | 3.790 | 8.201 | -4.411 |
C4H6O2 | 2,3-Butanedione | 3.806 | 8.201 | -4.395 |
C4H6O2 | 2,3-Butanedione | 3.806 | 8.201 | -4.395 |
C3H7ONO | Propyl nitrite | 4.113 | 8.500 | -4.387 |
HCCCl | Chloroacetylene | 1.790 | 6.070 | -4.279 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.352 | 6.499 | -4.148 |
C4H5N | (E)-2-Butenenitrile | 4.061 | 8.201 | -4.139 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.377 | 6.499 | -4.122 |
BrCN | Cyanogen bromide | 1.836 | 5.824 | -3.988 |
AsH3 | Arsine | 1.552 | 5.468 | -3.916 |
C4H4O2 | 2-Oxetanone, 4-methylene- | 4.152 | 8.000 | -3.849 |
H2Se | Hydrogen selenide | 1.088 | 4.770 | -3.683 |
H2Se | Hydrogen selenide | 1.088 | 4.770 | -3.683 |
C4H2 | Diacetylene | 3.169 | 6.811 | -3.642 |
C4H2 | Diacetylene | 3.169 | 6.811 | -3.642 |
C2H6O2S | Dimethyl sulfone | 4.759 | 8.401 | -3.642 |
C3H8 | Propane | 2.376 | 5.921 | -3.546 |
CF3Br | Bromotrifluoromethane | 2.112 | 5.650 | -3.538 |
Cl2 | Chlorine diatomic | 1.166 | 4.610 | -3.444 |
Cl2 | Chlorine diatomic | 1.166 | 4.610 | -3.444 |
B3N3H6 | borazine | 4.582 | 8.000 | -3.419 |
GeH4 | Germane | 1.365 | 4.770 | -3.405 |
OCS | Carbonyl sulfide | 1.748 | 5.090 | -3.343 |
SiH4 | Silane | 1.471 | 4.777 | -3.306 |
SiH4 | Silane | 1.471 | 4.777 | -3.306 |
CH2CCH2 | allene | 2.577 | 5.690 | -3.113 |
HBr | hydrogen bromide | 0.528 | 3.616 | -3.088 |
N2O4 | Dinitrogen tetroxide | 3.431 | 6.495 | -3.064 |
B2H6 | Diborane | 2.057 | 5.115 | -3.058 |
B2H6 | Diborane | 2.057 | 5.115 | -3.058 |
BeH2 | beryllium dihydride | 1.405 | 4.340 | -2.935 |
BeH2 | beryllium dihydride | 1.405 | 4.340 | -2.935 |
CH2FCl | fluorochloromethane | 1.588 | 4.509 | -2.921 |
PH3 | Phosphine | 1.361 | 4.237 | -2.875 |
PH3 | Phosphine | 1.362 | 4.237 | -2.875 |
Be | Beryllium atom | 2.798 | 5.600 | -2.802 |
Be | Beryllium atom | 2.798 | 5.600 | -2.802 |
H2S | Hydrogen sulfide | 0.855 | 3.631 | -2.776 |
H2S | Hydrogen sulfide | 0.855 | 3.631 | -2.775 |
PF3 | Phosphorus trifluoride | 1.676 | 4.414 | -2.738 |
C2N2 | Cyanogen | 2.326 | 5.015 | -2.689 |
C2N2 | Cyanogen | 2.326 | 5.015 | -2.689 |
CH2CO | Ketene | 1.723 | 4.400 | -2.677 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 1.969 | 4.400 | -2.431 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 2.178 | 4.549 | -2.371 |
SO2 | Sulfur dioxide | 1.560 | 3.882 | -2.322 |
C3F6 | hexafluoropropene | 3.527 | 5.838 | -2.312 |
GeF4 | Germanium tetrafluoride | 1.890 | 4.050 | -2.159 |
HCl | Hydrogen chloride | 0.422 | 2.515 | -2.092 |
SeF6 | Selenium hexafluoride | 3.247 | 5.320 | -2.073 |
O3 | Ozone | 1.045 | 3.079 | -2.034 |
O3 | Ozone | 1.045 | 3.079 | -2.034 |
F2SO | Thionyl Fluoride | 1.915 | 3.927 | -2.012 |
HCOOH | Formic acid | 1.407 | 3.319 | -1.913 |
SO3 | Sulfur trioxide | 2.404 | 4.297 | -1.894 |
HCOOH | Formic acid | 1.451 | 3.319 | -1.868 |
NO2 | Nitrogen dioxide | 1.122 | 2.910 | -1.789 |
NO2 | Nitrogen dioxide | 1.122 | 2.910 | -1.789 |
N2O | Nitrous oxide | 1.251 | 2.998 | -1.746 |
N2O | Nitrous oxide | 1.252 | 2.998 | -1.746 |
HCN | Hydrogen cyanide | 0.905 | 2.593 | -1.688 |
SiF4 | Silicon tetrafluoride | 1.664 | 3.319 | -1.655 |
NF3 | Nitrogen trifluoride | 1.167 | 2.810 | -1.643 |
CH3F | Methyl fluoride | 0.954 | 2.540 | -1.586 |
CH3F | Methyl fluoride | 0.954 | 2.540 | -1.586 |
SF6 | Sulfur Hexafluoride | 3.017 | 4.490 | -1.473 |
NH3 | Ammonia | 0.647 | 2.103 | -1.456 |
NH3 | Ammonia | 0.647 | 2.103 | -1.455 |
BF3 | Borane, trifluoro- | 0.970 | 2.420 | -1.450 |
FCN | Cyanogen fluoride | 1.104 | 2.550 | -1.446 |
PF5 | Phosphorus pentafluoride | 2.217 | 3.650 | -1.433 |
CO | Carbon monoxide | 0.699 | 1.953 | -1.254 |
CO | Carbon monoxide | 0.699 | 1.953 | -1.254 |
NO | Nitric oxide | 0.551 | 1.698 | -1.147 |
O2 | Oxygen diatomic | 0.460 | 1.562 | -1.102 |
O2 | Oxygen diatomic | 0.460 | 1.562 | -1.102 |
H2O | Water | 0.418 | 1.501 | -1.084 |
H2O | Water | 0.418 | 1.501 | -1.084 |
N2 | Nitrogen diatomic | 0.639 | 1.710 | -1.072 |
N2 | Nitrogen diatomic | 0.639 | 1.710 | -1.071 |
F2 | Fluorine diatomic | 0.256 | 1.160 | -0.904 |
F2 | Fluorine diatomic | 0.256 | 1.160 | -0.904 |
HF | Hydrogen fluoride | 0.176 | 0.800 | -0.625 |
HF | Hydrogen fluoride | 0.176 | 0.800 | -0.625 |
MgO | magnesium oxide | 1.851 | 1.750 | 0.101 |
CaO | Calcium monoxide | 6.014 | 2.841 | 3.173 |