III.G.11. |
Comparison of polarizabilities for LSDA/aug-cc-pVDZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 9.195 | ||
NaLi | lithium sodium | 31.370 | 39.999 | -8.630 |
NaLi | lithium sodium | 31.370 | 39.999 | -8.630 |
ClF3 | Chlorine trifluoride | 4.274 | 7.483 | -3.209 |
ClF3 | Chlorine trifluoride | 4.808 | 7.483 | -2.676 |
SiH3Cl | chlorosilane | 6.681 | 9.113 | -2.432 |
CH2ClCH2CH3 | Propane, 1-chloro- | 8.348 | 10.000 | -1.652 |
CH2ClCH2CH3 | Propane, 1-chloro- | 8.442 | 10.000 | -1.558 |
BeH2 | beryllium dihydride | 3.322 | 4.340 | -1.018 |
BeH2 | beryllium dihydride | 3.322 | 4.340 | -1.018 |
CSe2 | Carbon diselenide | 10.473 | 11.269 | -0.797 |
CH2CHCHCH2 | 1,3-Butadiene | 8.201 | 8.881 | -0.680 |
HCCCl | Chloroacetylene | 5.583 | 6.070 | -0.486 |
O3 | Ozone | 2.677 | 3.079 | -0.402 |
O3 | Ozone | 2.677 | 3.079 | -0.402 |
N2O4 | Dinitrogen tetroxide | 6.117 | 6.495 | -0.377 |
BCl3 | Borane, trichloro- | 8.330 | 8.700 | -0.370 |
PF3 | Phosphorus trifluoride | 4.082 | 4.414 | -0.333 |
C2H3Br | vinyl bromide | 7.259 | 7.590 | -0.331 |
BrCN | Cyanogen bromide | 5.505 | 5.824 | -0.318 |
BrCN | Cyanogen bromide | 5.505 | 5.824 | -0.318 |
Cl2 | Chlorine diatomic | 4.366 | 4.610 | -0.244 |
Cl2 | Chlorine diatomic | 4.366 | 4.610 | -0.244 |
As4 | Arsenic tetramer | 17.052 | 17.293 | -0.241 |
HBr | hydrogen bromide | 3.376 | 3.616 | -0.239 |
HBr | hydrogen bromide | 3.376 | 3.616 | -0.239 |
CH3Br | methyl bromide | 5.382 | 5.610 | -0.228 |
PBr3 | Phosphorus tribromide | 14.162 | 14.380 | -0.218 |
H2Se | Hydrogen selenide | 4.584 | 4.770 | -0.186 |
H2Se | Hydrogen selenide | 4.584 | 4.770 | -0.186 |
NO2 | Nitrogen dioxide | 2.739 | 2.910 | -0.172 |
NO2 | Nitrogen dioxide | 2.739 | 2.910 | -0.172 |
CH2Br2 | dibromomethane | 8.510 | 8.680 | -0.170 |
C2H4S | Thiirane | 6.751 | 6.910 | -0.158 |
C2H4S | Thiirane | 6.751 | 6.910 | -0.158 |
Br2 | Bromine diatomic | 6.274 | 6.431 | -0.157 |
Br2 | Bromine diatomic | 6.274 | 6.431 | -0.157 |
AsCl3 | Arsenous trichloride | 11.251 | 11.370 | -0.120 |
N2O | Nitrous oxide | 2.885 | 2.998 | -0.113 |
N2O | Nitrous oxide | 2.885 | 2.998 | -0.113 |
PCl3 | Phosphorus trichloride | 10.528 | 10.634 | -0.106 |
OCS | Carbonyl sulfide | 5.005 | 5.090 | -0.086 |
O2 | Oxygen diatomic | 1.480 | 1.562 | -0.082 |
O2 | Oxygen diatomic | 1.480 | 1.562 | -0.082 |
AsH3 | Arsine | 5.421 | 5.468 | -0.047 |
F2 | Fluorine diatomic | 1.113 | 1.160 | -0.047 |
F2 | Fluorine diatomic | 1.113 | 1.160 | -0.047 |
CH2CO | Ketene | 4.357 | 4.400 | -0.042 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.460 | 6.499 | -0.040 |
Cl2CS | Thiophosgene | 9.538 | 9.573 | -0.035 |
HCN | Hydrogen cyanide | 2.564 | 2.593 | -0.029 |
HCl | Hydrogen chloride | 2.490 | 2.515 | -0.024 |
HCl | Hydrogen chloride | 2.490 | 2.515 | -0.024 |
H2O | Water | 1.480 | 1.501 | -0.021 |
H2O | Water | 1.480 | 1.501 | -0.021 |
NO | Nitric oxide | 1.690 | 1.698 | -0.008 |
NO | Nitric oxide | 1.690 | 1.698 | -0.008 |
H2CO | Formaldehyde | 2.765 | 2.770 | -0.005 |
NF3 | Nitrogen trifluoride | 2.806 | 2.810 | -0.004 |
CH3Cl | Methyl chloride | 4.414 | 4.416 | -0.002 |
HF | Hydrogen fluoride | 0.801 | 0.800 | 0.001 |
HF | Hydrogen fluoride | 0.801 | 0.800 | 0.001 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.509 | 6.499 | 0.010 |
H2+ | Hydrogen cation | 0.483 | 0.469 | 0.013 |
H2+ | Hydrogen cation | 0.483 | 0.469 | 0.013 |
H2S | Hydrogen sulfide | 3.660 | 3.631 | 0.029 |
H2S | Hydrogen sulfide | 3.660 | 3.631 | 0.029 |
CO | Carbon monoxide | 1.983 | 1.953 | 0.030 |
CO | Carbon monoxide | 1.983 | 1.953 | 0.030 |
BF3 | Borane, trifluoro- | 2.488 | 2.420 | 0.068 |
SO2 | Sulfur dioxide | 3.952 | 3.882 | 0.070 |
CH2FCl | fluorochloromethane | 4.580 | 4.509 | 0.071 |
C2N2 | Cyanogen | 5.088 | 5.015 | 0.073 |
C2N2 | Cyanogen | 5.088 | 5.015 | 0.073 |
CF3Br | Bromotrifluoromethane | 5.724 | 5.650 | 0.073 |
N2 | Nitrogen diatomic | 1.790 | 1.710 | 0.080 |
N2 | Nitrogen diatomic | 1.790 | 1.710 | 0.080 |
N2 | Nitrogen diatomic | 1.790 | 1.710 | 0.080 |
C5H12 | Propane, 2,2-dimethyl- | 10.323 | 10.240 | 0.084 |
CH3SCH3 | Dimethyl sulfide | 7.639 | 7.550 | 0.089 |
HD | Deuterium hydride | 0.884 | 0.791 | 0.093 |
H2 | Hydrogen diatomic | 0.884 | 0.787 | 0.096 |
H2 | Hydrogen diatomic | 0.884 | 0.787 | 0.096 |
D2 | Deuterium diatomic | 0.884 | 0.783 | 0.101 |
CH3CH2CH2CN | Butanenitrile | 8.509 | 8.400 | 0.109 |
NH3 | Ammonia | 2.227 | 2.103 | 0.124 |
NH3 | Ammonia | 2.227 | 2.103 | 0.124 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.531 | 8.401 | 0.130 |
CH3F | Methyl fluoride | 2.670 | 2.540 | 0.131 |
CH3F | Methyl fluoride | 2.671 | 2.540 | 0.131 |
CH3CCH | propyne | 5.695 | 5.550 | 0.145 |
CH3OH | Methyl alcohol | 3.358 | 3.210 | 0.148 |
HCOOH | Formic acid | 3.493 | 3.319 | 0.174 |
P4 | Phosphorus tetramer | 13.766 | 13.589 | 0.177 |
C5H10 | Cyclopentane | 9.347 | 9.170 | 0.177 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 4.753 | 4.549 | 0.204 |
FCN | Cyanogen fluoride | 2.758 | 2.550 | 0.208 |
C2H6O2S | Dimethyl sulfone | 8.629 | 8.401 | 0.228 |
C2H5Br | Ethyl bromide | 7.517 | 7.280 | 0.236 |
GeCl4 | Germanium Tetrachloride | 12.733 | 12.490 | 0.243 |
SO3 | Sulfur trioxide | 4.545 | 4.297 | 0.248 |
CH3CH2SH | ethanethiol | 7.629 | 7.380 | 0.250 |
CF3CHF2 | pentafluoroethane | 4.877 | 4.623 | 0.253 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 4.655 | 4.400 | 0.256 |
C5H8O | Cyclopentanone | 9.506 | 9.250 | 0.256 |
CH3CH2COOH | Propanoic Acid | 7.220 | 6.960 | 0.260 |
B2H6 | Diborane | 5.376 | 5.115 | 0.261 |
B2H6 | Diborane | 5.376 | 5.115 | 0.261 |
GeF4 | Germanium tetrafluoride | 4.326 | 4.050 | 0.276 |
BBr3 | Boron tribromide | 11.628 | 11.351 | 0.277 |
HCOOH | Formic acid | 3.603 | 3.319 | 0.284 |
SeF6 | Selenium hexafluoride | 5.606 | 5.320 | 0.286 |
CH2ClCH2OH | 2-Chloroethanol | 7.167 | 6.880 | 0.287 |
F2SO | Thionyl Fluoride | 4.216 | 3.927 | 0.289 |
CHCCH2CH3 | 1-Butyne | 7.701 | 7.410 | 0.291 |
C2H6 | Ethane | 4.517 | 4.226 | 0.291 |
CH3CH2SH | ethanethiol | 7.684 | 7.380 | 0.304 |
CHONH2 | formamide | 4.389 | 4.080 | 0.310 |
CH3CN | Acetonitrile | 4.590 | 4.280 | 0.310 |
CHONH2 | formamide | 4.391 | 4.080 | 0.311 |
C2H6 | Ethane | 4.538 | 4.226 | 0.311 |
NH2CH2CH2CH3 | 1-Propanamine | 8.021 | 7.700 | 0.322 |
C6H5F | Fluorobenzene | 10.526 | 10.200 | 0.326 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 8.328 | 8.000 | 0.327 |
C4H5N | Pyrrole | 8.304 | 7.940 | 0.365 |
SiF4 | Silicon tetrafluoride | 3.687 | 3.319 | 0.367 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 8.424 | 8.049 | 0.375 |
SiH4 | Silane | 5.175 | 4.777 | 0.397 |
SiH4 | Silane | 5.175 | 4.777 | 0.397 |
SF6 | Sulfur Hexafluoride | 4.896 | 4.490 | 0.406 |
SF6 | Sulfur Hexafluoride | 4.896 | 4.490 | 0.406 |
CH3CH2CH2CH3 | Butane | 8.427 | 8.020 | 0.407 |
C3H4N2 | 1H-Imidazole | 7.506 | 7.090 | 0.416 |
CH3SH | Methanethiol | 5.603 | 5.186 | 0.416 |
C5H10 | 2-Pentene, (E)- | 10.266 | 9.839 | 0.426 |
C4H6O2 | 2,3-Butanedione | 8.632 | 8.201 | 0.432 |
C4H4O2 | 2-Oxetanone, 4-methylene- | 8.446 | 8.000 | 0.446 |
C5H11Cl | Pentane, 1-chloro- | 12.447 | 12.000 | 0.447 |
C4H10O | Methyl propyl ether | 9.316 | 8.860 | 0.456 |
CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 10.365 | 9.879 | 0.485 |
CH2CHCH2CH3 | 1-Butene | 8.317 | 7.830 | 0.487 |
PH3 | Phosphine | 4.737 | 4.237 | 0.500 |
PH3 | Phosphine | 4.737 | 4.237 | 0.500 |
SiCl4 | Silane, tetrachloro- | 11.805 | 11.269 | 0.536 |
CH3CCCH3 | 2-Butyne | 8.021 | 7.480 | 0.541 |
CH3CHCHCH3 | 2-Butene, (E)- | 8.440 | 7.880 | 0.559 |
C3H8 | Propane | 6.482 | 5.921 | 0.560 |
CH3CHO | Acetaldehyde | 4.839 | 4.278 | 0.561 |
CH2CCH2 | allene | 6.256 | 5.690 | 0.566 |
CH2CCH2 | allene | 6.256 | 5.690 | 0.566 |
C4H10O | 2-Butanol, (.+/-.)- | 9.136 | 8.570 | 0.566 |
CHOCHCHCH3 | 2-Butenal | 9.070 | 8.500 | 0.570 |
PF5 | Phosphorus pentafluoride | 4.223 | 3.650 | 0.573 |
C3H7ONO | Propyl nitrite | 9.092 | 8.500 | 0.593 |
C4H10O | 1-Butanol | 9.174 | 8.570 | 0.605 |
Si2H6 | disilane | 10.045 | 9.410 | 0.635 |
Si2H6 | disilane | 10.045 | 9.410 | 0.635 |
C4H8O2 | Ethyl acetate | 9.257 | 8.620 | 0.637 |
C3H6O3 | 1,3,5-Trioxane | 7.675 | 7.020 | 0.655 |
C5H12O | Propane, 1-ethoxy- | 11.336 | 10.680 | 0.657 |
C6H12 | hex-1-ene | 12.320 | 11.650 | 0.670 |
C4H5N | (E)-2-Butenenitrile | 8.900 | 8.201 | 0.699 |
C5H9N | Propanenitrile, 2,2-dimethyl- | 10.292 | 9.591 | 0.701 |
Be | Beryllium atom | 6.374 | 5.600 | 0.774 |
Be | Beryllium atom | 6.374 | 5.600 | 0.774 |
GeH4 | Germane | 5.574 | 4.770 | 0.804 |
C3F6 | hexafluoropropene | 6.661 | 5.838 | 0.822 |
C4H2 | Diacetylene | 7.635 | 6.811 | 0.824 |
C4H2 | Diacetylene | 7.636 | 6.811 | 0.825 |
C4H2 | Diacetylene | 7.636 | 6.811 | 0.825 |
C6H10 | 1-Hexyne | 11.734 | 10.900 | 0.833 |
C10H8 | naphthalene | 18.280 | 17.400 | 0.880 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 19.119 | 17.886 | 1.233 |
C10H22 | Decane | 20.389 | 19.100 | 1.289 |
C6H4Cl2 | 1,3-dichlorobenzene | 15.082 | 13.729 | 1.353 |
B3N3H6 | borazine | 9.767 | 8.000 | 1.767 |
C10H8 | Azulene | 19.797 | 15.520 | 4.277 |
MgO | magnesium oxide | 7.596 | 1.750 | 5.846 |