III.G.11. |
Comparison of polarizabilities for PBE1PBE/cc-pVTZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.048 | ||
NaLi | lithium sodium | 33.428 | 39.999 | -6.572 |
ClF3 | Chlorine trifluoride | 3.223 | 7.483 | -4.261 |
ClF3 | Chlorine trifluoride | 3.783 | 7.483 | -3.700 |
SiH3Cl | chlorosilane | 5.676 | 9.113 | -3.438 |
C60 | Buckminsterfullerene | 75.920 | 79.000 | -3.080 |
PBr3 | Phosphorus tribromide | 12.195 | 14.380 | -2.185 |
C16H10 | Pyrene | 27.645 | 29.720 | -2.074 |
CSe2 | Carbon diselenide | 9.357 | 11.269 | -1.912 |
AsCl3 | Arsenous trichloride | 9.559 | 11.370 | -1.811 |
CH2CHCHCH2 | 1,3-Butadiene | 7.082 | 8.881 | -1.799 |
CS2 | Carbon disulfide | 6.969 | 8.749 | -1.780 |
BCl3 | Borane, trichloro- | 7.076 | 8.700 | -1.624 |
Cl2CS | Thiophosgene | 7.973 | 9.573 | -1.600 |
CH2Br2 | dibromomethane | 7.128 | 8.680 | -1.552 |
BeH2 | beryllium dihydride | 2.798 | 4.340 | -1.542 |
CH2Cl2 | Methylene chloride | 5.213 | 6.659 | -1.446 |
HCCCl | Chloroacetylene | 4.660 | 6.070 | -1.410 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.238 | 15.610 | -1.371 |
CCl4 | Carbon tetrachloride | 8.637 | 10.002 | -1.366 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.062 | 8.401 | -1.339 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.631 | 17.886 | -1.255 |
Cl2 | Chlorine diatomic | 3.363 | 4.610 | -1.247 |
CHCl3 | Chloroform | 6.910 | 8.129 | -1.220 |
Br2 | Bromine diatomic | 5.232 | 6.431 | -1.199 |
BrCN | Cyanogen bromide | 4.624 | 5.824 | -1.199 |
C2H6O2S | Dimethyl sulfone | 7.252 | 8.401 | -1.148 |
H2Se | Hydrogen selenide | 3.623 | 4.770 | -1.147 |
BBr3 | Boron tribromide | 10.206 | 11.351 | -1.145 |
C2H4S | Thiirane | 5.768 | 6.910 | -1.142 |
C6H5CHO | benzaldehyde | 11.689 | 12.800 | -1.111 |
CH3Br | methyl bromide | 4.503 | 5.610 | -1.107 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.426 | 6.499 | -1.073 |
C10H8 | naphthalene | 16.357 | 17.400 | -1.043 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.460 | 6.499 | -1.039 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.963 | 8.000 | -1.037 |
HBr | hydrogen bromide | 2.583 | 3.616 | -1.033 |
CF2Cl2 | difluorodichloromethane | 5.342 | 6.370 | -1.029 |
CH3SCH3 | Dimethyl sulfide | 6.533 | 7.550 | -1.017 |
CF3Br | Bromotrifluoromethane | 4.654 | 5.650 | -0.996 |
O3 | Ozone | 2.089 | 3.079 | -0.990 |
As4 | Arsenic tetramer | 16.313 | 17.293 | -0.980 |
SeF6 | Selenium hexafluoride | 4.366 | 5.320 | -0.954 |
P | Phosphorus atom | 2.676 | 3.630 | -0.954 |
OCS | Carbonyl sulfide | 4.180 | 5.090 | -0.911 |
CH3CH2SH | ethanethiol | 6.470 | 7.380 | -0.909 |
CF3Cl | Methane, chlorotrifluoro- | 3.757 | 4.650 | -0.894 |
C6H15N | triethylamine | 12.490 | 13.380 | -0.889 |
CH3CH2CH2CN | Butanenitrile | 7.516 | 8.400 | -0.884 |
CH2ClCH2OH | 2-Chloroethanol | 6.007 | 6.880 | -0.873 |
H2S | Hydrogen sulfide | 2.775 | 3.631 | -0.856 |
H2S | Hydrogen sulfide | 2.775 | 3.631 | -0.855 |
CH3CH2SH | ethanethiol | 6.529 | 7.380 | -0.851 |
C4H5N | Pyrrole | 7.094 | 7.940 | -0.846 |
C2H5Br | Ethyl bromide | 6.438 | 7.280 | -0.842 |
C4H4O | Furan | 6.394 | 7.230 | -0.836 |
CH2CHCHO | Acrolein | 5.567 | 6.379 | -0.812 |
CH3Cl | Methyl chloride | 3.617 | 4.416 | -0.799 |
CH3Cl | Methyl chloride | 3.617 | 4.416 | -0.799 |
C5H8O | Cyclopentanone | 8.454 | 9.250 | -0.796 |
CH2CO | Ketene | 3.614 | 4.400 | -0.786 |
CH3SOCH3 | Dimethyl sulfoxide | 7.190 | 7.969 | -0.779 |
AsH3 | Arsine | 4.701 | 5.468 | -0.767 |
NH2CH2CH2CH3 | 1-Propanamine | 6.935 | 7.700 | -0.764 |
CHCCH2CH3 | 1-Butyne | 6.647 | 7.410 | -0.763 |
SF6 | Sulfur Hexafluoride | 3.736 | 4.490 | -0.754 |
C9H20 | Nonane | 16.617 | 17.370 | -0.753 |
HCl | Hydrogen chloride | 1.768 | 2.515 | -0.746 |
SO2 | Sulfur dioxide | 3.137 | 3.882 | -0.746 |
SO2 | Sulfur dioxide | 3.137 | 3.882 | -0.746 |
HCl | Hydrogen chloride | 1.769 | 2.515 | -0.745 |
CH3CCH | propyne | 4.814 | 5.550 | -0.736 |
CH3CH2COOH | Propanoic Acid | 6.235 | 6.960 | -0.726 |
NO2 | Nitrogen dioxide | 2.190 | 2.910 | -0.720 |
NO2 | Nitrogen dioxide | 2.191 | 2.910 | -0.720 |
C6H6 | Benzene | 9.250 | 9.959 | -0.709 |
C3H4N2 | 1H-Imidazole | 6.383 | 7.090 | -0.707 |
NF3 | Nitrogen trifluoride | 2.105 | 2.810 | -0.704 |
C5H10O | 3-Pentanone | 9.227 | 9.930 | -0.703 |
N2H4 | Hydrazine | 2.758 | 3.460 | -0.702 |
C6H12 | hex-1-ene | 10.952 | 11.650 | -0.698 |
SO3 | Sulfur trioxide | 3.611 | 4.297 | -0.686 |
F2SO | Thionyl Fluoride | 3.260 | 3.927 | -0.667 |
GeF4 | Germanium tetrafluoride | 3.387 | 4.050 | -0.663 |
CF3CHF2 | pentafluoroethane | 3.961 | 4.623 | -0.662 |
CH2CHCHO | Acrolein | 5.723 | 6.379 | -0.656 |
CH3NO2 | Methane, nitro- | 4.145 | 4.800 | -0.655 |
C4H10O | Methyl propyl ether | 8.210 | 8.860 | -0.650 |
C2N2 | Cyanogen | 4.368 | 5.015 | -0.647 |
C10H22 | Decane | 18.460 | 19.100 | -0.639 |
N2O | Nitrous oxide | 2.366 | 2.998 | -0.632 |
N2O | Nitrous oxide | 2.366 | 2.998 | -0.632 |
C2H2 | Acetylene | 2.863 | 3.487 | -0.624 |
C2H2 | Acetylene | 2.863 | 3.487 | -0.624 |
C2H4 | Ethylene | 3.574 | 4.188 | -0.614 |
C2H4 | Ethylene | 3.574 | 4.188 | -0.614 |
CHONH2 | formamide | 3.476 | 4.080 | -0.603 |
CHONH2 | formamide | 3.477 | 4.080 | -0.603 |
C3H7ONO | Propyl nitrite | 7.901 | 8.500 | -0.598 |
C2H4O | Ethylene oxide | 3.838 | 4.431 | -0.593 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.457 | 8.049 | -0.593 |
C3H6 | Cyclopropane | 5.053 | 5.640 | -0.587 |
C3H6 | Cyclopropane | 5.053 | 5.640 | -0.587 |
CH3CH2CHO | Propanal | 5.781 | 6.350 | -0.569 |
CH3CH2OH | Ethanol | 4.549 | 5.112 | -0.564 |
CH3SH | Methanethiol | 4.630 | 5.186 | -0.556 |
CH3SH | Methanethiol | 4.630 | 5.186 | -0.556 |
CH3OCH3 | Dimethyl ether | 4.614 | 5.160 | -0.546 |
CHF3 | Methane, trifluoro- | 2.259 | 2.801 | -0.542 |
CH2F2 | Methane, difluoro- | 2.223 | 2.761 | -0.537 |
C2H5CN | ethyl cyanide | 5.703 | 6.240 | -0.537 |
C6H4Cl2 | 1,3-dichlorobenzene | 13.202 | 13.729 | -0.528 |
CH2CHCH2CH3 | 1-Butene | 7.304 | 7.830 | -0.527 |
CH2CHCH3 | Propene | 5.468 | 5.990 | -0.522 |
HCOOC2H5 | Ethyl formate | 6.359 | 6.880 | -0.522 |
CH2CHCH3 | Propene | 5.468 | 5.990 | -0.521 |
O2 | Oxygen diatomic | 1.051 | 1.562 | -0.511 |
HCOOH | Formic acid | 2.819 | 3.319 | -0.500 |
HCOOH | Formic acid | 2.819 | 3.319 | -0.500 |
C4H10O | 1-Butanol | 8.073 | 8.570 | -0.496 |
H2CO | Formaldehyde | 2.275 | 2.770 | -0.494 |
H2CO | Formaldehyde | 2.276 | 2.770 | -0.494 |
Si2H6 | disilane | 8.916 | 9.410 | -0.493 |
C4H8O2 | Ethyl acetate | 8.130 | 8.620 | -0.490 |
CH3COCH3 | Acetone | 5.786 | 6.270 | -0.484 |
NH3 | Ammonia | 1.621 | 2.103 | -0.482 |
NH3 | Ammonia | 1.622 | 2.103 | -0.481 |
C3H7OC3H7 | di-n-propyl ether | 11.743 | 12.219 | -0.476 |
CH3CH2CH2CH3 | Butane | 7.550 | 8.020 | -0.470 |
H2O | Water | 1.041 | 1.501 | -0.460 |
H2O | Water | 1.041 | 1.501 | -0.460 |
C3H6O3 | 1,3,5-Trioxane | 6.567 | 7.020 | -0.452 |
HCN | Hydrogen cyanide | 2.142 | 2.593 | -0.452 |
HCN | Hydrogen cyanide | 2.142 | 2.593 | -0.451 |
HCOOH | Formic acid | 2.869 | 3.319 | -0.450 |
C4H10O | Ethoxy ethane | 8.282 | 8.730 | -0.448 |
CH3OH | Methyl alcohol | 2.763 | 3.210 | -0.447 |
CH3OH | Methyl alcohol | 2.763 | 3.210 | -0.447 |
O2 | Oxygen diatomic | 1.127 | 1.562 | -0.435 |
O2 | Oxygen diatomic | 1.127 | 1.562 | -0.435 |
NO | Nitric oxide | 1.281 | 1.698 | -0.417 |
NO | Nitric oxide | 1.281 | 1.698 | -0.417 |
PF5 | Phosphorus pentafluoride | 3.233 | 3.650 | -0.417 |
BF3 | Borane, trifluoro- | 2.005 | 2.420 | -0.415 |
CH3NH2 | methyl amine | 3.363 | 3.754 | -0.390 |
CH3NH2 | methyl amine | 3.363 | 3.754 | -0.390 |
C3H7OH | 1-Propanol | 6.282 | 6.670 | -0.388 |
CO2 | Carbon dioxide | 2.121 | 2.507 | -0.387 |
CO2 | Carbon dioxide | 2.121 | 2.507 | -0.387 |
F2 | Fluorine diatomic | 0.793 | 1.160 | -0.367 |
C3H7OC3H7 | di-n-propyl ether | 11.861 | 12.219 | -0.359 |
CH2CCH2 | allene | 5.343 | 5.690 | -0.347 |
CH3CN | Acetonitrile | 3.947 | 4.280 | -0.332 |
SiH4 | Silane | 4.446 | 4.777 | -0.332 |
SiH4 | Silane | 4.446 | 4.777 | -0.331 |
C4H2 | Diacetylene | 6.485 | 6.811 | -0.326 |
CH3F | Methyl fluoride | 2.215 | 2.540 | -0.325 |
CH3F | Methyl fluoride | 2.215 | 2.540 | -0.325 |
C3F6 | hexafluoropropene | 5.541 | 5.838 | -0.298 |
B2H6 | Diborane | 4.823 | 5.115 | -0.293 |
B2H6 | Diborane | 4.823 | 5.115 | -0.292 |
PH3 | Phosphine | 3.945 | 4.237 | -0.292 |
PH3 | Phosphine | 3.947 | 4.237 | -0.290 |
N2 | Nitrogen diatomic | 1.434 | 1.710 | -0.277 |
N2 | Nitrogen diatomic | 1.434 | 1.710 | -0.277 |
N2 | Nitrogen diatomic | 1.434 | 1.710 | -0.276 |
CO | Carbon monoxide | 1.679 | 1.953 | -0.274 |
HF | Hydrogen fluoride | 0.533 | 0.800 | -0.267 |
C2H6 | Ethane | 3.968 | 4.226 | -0.258 |
C2H6 | Ethane | 4.009 | 4.226 | -0.218 |
C2H6 | Ethane | 4.009 | 4.226 | -0.218 |
C2H6 | Ethane | 4.009 | 4.226 | -0.218 |
CH4 | Methane | 2.252 | 2.448 | -0.196 |
CH4 | Methane | 2.252 | 2.448 | -0.196 |
CH3CHO | Acetaldehyde | 4.090 | 4.278 | -0.188 |
H2 | Hydrogen diatomic | 0.601 | 0.787 | -0.186 |
C3H8 | Propane | 5.777 | 5.921 | -0.144 |
C3H8 | Propane | 5.778 | 5.921 | -0.144 |
H2+ | Hydrogen cation | 0.403 | 0.469 | -0.066 |
C24H12 | Coronene | 42.529 | 42.499 | 0.030 |
GeH4 | Germane | 4.846 | 4.770 | 0.076 |
GeH4 | Germane | 4.847 | 4.770 | 0.076 |
N2 | Nitrogen diatomic | 2.275 | 1.710 | 0.565 |
C10H8 | Azulene | 17.878 | 15.520 | 2.358 |
CaO | Calcium monoxide | 6.533 | 2.841 | 3.692 |