III.G.11. |
Comparison of polarizabilities for PBE1PBE/TZVP
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.947 | ||
NaLi | lithium sodium | 26.908 | 39.999 | -13.091 |
ClF3 | Chlorine trifluoride | 3.269 | 7.483 | -4.215 |
SiH3Cl | chlorosilane | 5.020 | 9.113 | -4.094 |
ClF3 | Chlorine trifluoride | 3.896 | 7.483 | -3.587 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.531 | 17.886 | -3.355 |
PBr3 | Phosphorus tribromide | 11.130 | 14.380 | -3.250 |
K | Potassium atom | 40.566 | 43.400 | -2.834 |
AsCl3 | Arsenous trichloride | 8.552 | 11.370 | -2.818 |
CSe2 | Carbon diselenide | 8.910 | 11.269 | -2.360 |
BCl3 | Borane, trichloro- | 6.395 | 8.700 | -2.305 |
CH2Br2 | dibromomethane | 6.543 | 8.680 | -2.137 |
CS2 | Carbon disulfide | 6.619 | 8.749 | -2.129 |
Cl2CS | Thiophosgene | 7.444 | 9.573 | -2.129 |
CCl4 | Carbon tetrachloride | 7.901 | 10.002 | -2.101 |
Br2 | Bromine diatomic | 4.384 | 6.431 | -2.047 |
CH2Cl2 | Methylene chloride | 4.697 | 6.659 | -1.963 |
BeH2 | beryllium dihydride | 2.381 | 4.340 | -1.959 |
Cl2 | Chlorine diatomic | 2.670 | 4.610 | -1.940 |
CHCl3 | Chloroform | 6.276 | 8.129 | -1.854 |
C16H10 | Pyrene | 27.866 | 29.720 | -1.854 |
As4 | Arsenic tetramer | 15.440 | 17.293 | -1.853 |
HCCCl | Chloroacetylene | 4.247 | 6.070 | -1.823 |
P | Phosphorus atom | 1.848 | 3.630 | -1.782 |
CH2CHCHCH2 | 1,3-Butadiene | 7.132 | 8.881 | -1.748 |
BBr3 | Boron tribromide | 9.614 | 11.351 | -1.737 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.701 | 8.401 | -1.699 |
H2Se | Hydrogen selenide | 3.087 | 4.770 | -1.683 |
HBr | hydrogen bromide | 2.053 | 3.616 | -1.563 |
CH3Br | methyl bromide | 4.093 | 5.610 | -1.517 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.520 | 8.000 | -1.481 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.132 | 15.610 | -1.477 |
BrCN | Cyanogen bromide | 4.384 | 5.824 | -1.440 |
CF2Cl2 | difluorodichloromethane | 4.971 | 6.370 | -1.399 |
CH3SCH3 | Dimethyl sulfide | 6.192 | 7.550 | -1.358 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.148 | 6.499 | -1.352 |
H2S | Hydrogen sulfide | 2.316 | 3.631 | -1.315 |
H2S | Hydrogen sulfide | 2.316 | 3.631 | -1.314 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.186 | 6.499 | -1.313 |
C60 | Buckminsterfullerene | 77.709 | 79.000 | -1.291 |
C2H4S | Thiirane | 5.623 | 6.910 | -1.287 |
CF3Br | Bromotrifluoromethane | 4.424 | 5.650 | -1.227 |
CH3CH2SH | ethanethiol | 6.170 | 7.380 | -1.209 |
AsH3 | Arsine | 4.285 | 5.468 | -1.183 |
CH2ClCH2OH | 2-Chloroethanol | 5.705 | 6.880 | -1.175 |
HCl | Hydrogen chloride | 1.343 | 2.515 | -1.172 |
HCl | Hydrogen chloride | 1.343 | 2.515 | -1.172 |
C2H5Br | Ethyl bromide | 6.113 | 7.280 | -1.167 |
CH3Cl | Methyl chloride | 3.253 | 4.416 | -1.163 |
CH3Cl | Methyl chloride | 3.253 | 4.416 | -1.163 |
C2H6O2S | Dimethyl sulfone | 7.249 | 8.401 | -1.151 |
CH3CH2SH | ethanethiol | 6.235 | 7.380 | -1.145 |
OCS | Carbonyl sulfide | 3.967 | 5.090 | -1.123 |
CF3Cl | Methane, chlorotrifluoro- | 3.547 | 4.650 | -1.104 |
C6H15N | triethylamine | 12.314 | 13.380 | -1.066 |
C6H5CHO | benzaldehyde | 11.755 | 12.800 | -1.046 |
C9H20 | Nonane | 16.346 | 17.370 | -1.024 |
CH3CH2CH2CN | Butanenitrile | 7.387 | 8.400 | -1.013 |
CH3SOCH3 | Dimethyl sulfoxide | 6.994 | 7.969 | -0.976 |
SeF6 | Selenium hexafluoride | 4.345 | 5.320 | -0.975 |
Si2H6 | disilane | 8.436 | 9.410 | -0.974 |
C10H22 | Decane | 18.153 | 19.100 | -0.946 |
CHCCH2CH3 | 1-Butyne | 6.474 | 7.410 | -0.936 |
CH3SH | Methanethiol | 4.258 | 5.186 | -0.929 |
CH3SH | Methanethiol | 4.258 | 5.186 | -0.928 |
CH3CCH | propyne | 4.628 | 5.550 | -0.922 |
O3 | Ozone | 2.162 | 3.079 | -0.917 |
C10H8 | naphthalene | 16.485 | 17.400 | -0.915 |
NH2CH2CH2CH3 | 1-Propanamine | 6.814 | 7.700 | -0.886 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.874 | 13.729 | -0.855 |
C5H8O | Cyclopentanone | 8.402 | 9.250 | -0.848 |
CH2CHCHO | Acrolein | 5.535 | 6.379 | -0.845 |
C4H10O | Methyl propyl ether | 8.020 | 8.860 | -0.840 |
CH2CO | Ketene | 3.565 | 4.400 | -0.834 |
N2H4 | Hydrazine | 2.626 | 3.460 | -0.834 |
C2H2 | Acetylene | 2.659 | 3.487 | -0.828 |
C2H2 | Acetylene | 2.659 | 3.487 | -0.828 |
C4H4O | Furan | 6.408 | 7.230 | -0.821 |
C5H10O | 3-Pentanone | 9.111 | 9.930 | -0.818 |
CH3CH2COOH | Propanoic Acid | 6.147 | 6.960 | -0.813 |
C4H5N | Pyrrole | 7.129 | 7.940 | -0.811 |
SO2 | Sulfur dioxide | 3.072 | 3.882 | -0.810 |
SO2 | Sulfur dioxide | 3.072 | 3.882 | -0.810 |
C2N2 | Cyanogen | 4.205 | 5.015 | -0.809 |
SF6 | Sulfur Hexafluoride | 3.684 | 4.490 | -0.806 |
C6H12 | hex-1-ene | 10.857 | 11.650 | -0.793 |
GeF4 | Germanium tetrafluoride | 3.267 | 4.050 | -0.783 |
SiH4 | Silane | 4.002 | 4.777 | -0.775 |
SiH4 | Silane | 4.003 | 4.777 | -0.774 |
CF3CHF2 | pentafluoroethane | 3.890 | 4.623 | -0.733 |
CH3OCH3 | Dimethyl ether | 4.455 | 5.160 | -0.705 |
F2SO | Thionyl Fluoride | 3.234 | 3.927 | -0.693 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.361 | 8.049 | -0.689 |
PH3 | Phosphine | 3.548 | 4.237 | -0.689 |
PH3 | Phosphine | 3.548 | 4.237 | -0.689 |
NO2 | Nitrogen dioxide | 2.225 | 2.910 | -0.685 |
NO2 | Nitrogen dioxide | 2.225 | 2.910 | -0.685 |
C3H4N2 | 1H-Imidazole | 6.407 | 7.090 | -0.682 |
SO3 | Sulfur trioxide | 3.616 | 4.297 | -0.681 |
CH3CH2OH | Ethanol | 4.433 | 5.112 | -0.679 |
NF3 | Nitrogen trifluoride | 2.137 | 2.810 | -0.672 |
C3H7OC3H7 | di-n-propyl ether | 11.548 | 12.219 | -0.671 |
CH2CHCHO | Acrolein | 5.720 | 6.379 | -0.660 |
C6H6 | Benzene | 9.301 | 9.959 | -0.659 |
C2H5CN | ethyl cyanide | 5.592 | 6.240 | -0.649 |
CHONH2 | formamide | 3.432 | 4.080 | -0.648 |
CHONH2 | formamide | 3.432 | 4.080 | -0.648 |
C2H4 | Ethylene | 3.541 | 4.188 | -0.647 |
C2H4 | Ethylene | 3.541 | 4.188 | -0.647 |
C4H10O | 1-Butanol | 7.925 | 8.570 | -0.644 |
CH3NO2 | Methane, nitro- | 4.161 | 4.800 | -0.639 |
N2O | Nitrous oxide | 2.362 | 2.998 | -0.636 |
N2O | Nitrous oxide | 2.362 | 2.998 | -0.636 |
C4H2 | Diacetylene | 6.175 | 6.811 | -0.635 |
C2H4O | Ethylene oxide | 3.796 | 4.431 | -0.634 |
C3H7ONO | Propyl nitrite | 7.867 | 8.500 | -0.633 |
CH3CH2CHO | Propanal | 5.718 | 6.350 | -0.632 |
C4H10O | Ethoxy ethane | 8.102 | 8.730 | -0.627 |
NH3 | Ammonia | 1.478 | 2.103 | -0.624 |
NH3 | Ammonia | 1.478 | 2.103 | -0.624 |
CH2F2 | Methane, difluoro- | 2.136 | 2.761 | -0.624 |
C4H8O2 | Ethyl acetate | 7.996 | 8.620 | -0.623 |
HCOOC2H5 | Ethyl formate | 6.267 | 6.880 | -0.613 |
CHF3 | Methane, trifluoro- | 2.194 | 2.801 | -0.606 |
CH3CH2CH2CH3 | Butane | 7.429 | 8.020 | -0.591 |
C3H7OC3H7 | di-n-propyl ether | 11.640 | 12.219 | -0.580 |
CH2CHCH2CH3 | 1-Butene | 7.253 | 7.830 | -0.577 |
H2CO | Formaldehyde | 2.198 | 2.770 | -0.571 |
H2CO | Formaldehyde | 2.199 | 2.770 | -0.571 |
CH3OH | Methyl alcohol | 2.639 | 3.210 | -0.571 |
CH3OH | Methyl alcohol | 2.639 | 3.210 | -0.570 |
HCN | Hydrogen cyanide | 2.025 | 2.593 | -0.569 |
HCN | Hydrogen cyanide | 2.025 | 2.593 | -0.568 |
H2O | Water | 0.935 | 1.501 | -0.566 |
H2O | Water | 0.935 | 1.501 | -0.566 |
C3H6 | Cyclopropane | 5.076 | 5.640 | -0.564 |
C3H6 | Cyclopropane | 5.077 | 5.640 | -0.563 |
CH3COCH3 | Acetone | 5.717 | 6.270 | -0.553 |
CH2CHCH3 | Propene | 5.439 | 5.990 | -0.551 |
CH2CHCH3 | Propene | 5.439 | 5.990 | -0.551 |
B2H6 | Diborane | 4.565 | 5.115 | -0.550 |
B2H6 | Diborane | 4.566 | 5.115 | -0.550 |
HCOOH | Formic acid | 2.775 | 3.319 | -0.544 |
HCOOH | Formic acid | 2.775 | 3.319 | -0.544 |
BF3 | Borane, trifluoro- | 1.877 | 2.420 | -0.543 |
CH3NH2 | methyl amine | 3.229 | 3.754 | -0.525 |
CH3NH2 | methyl amine | 3.229 | 3.754 | -0.525 |
O2 | Oxygen diatomic | 1.046 | 1.562 | -0.515 |
C3H7OH | 1-Propanol | 6.158 | 6.670 | -0.511 |
C3H6O3 | 1,3,5-Trioxane | 6.515 | 7.020 | -0.504 |
PF5 | Phosphorus pentafluoride | 3.153 | 3.650 | -0.497 |
HCOOH | Formic acid | 2.824 | 3.319 | -0.495 |
CO2 | Carbon dioxide | 2.053 | 2.507 | -0.455 |
CO2 | Carbon dioxide | 2.053 | 2.507 | -0.454 |
CH3CN | Acetonitrile | 3.838 | 4.280 | -0.441 |
CH3F | Methyl fluoride | 2.104 | 2.540 | -0.436 |
CH3F | Methyl fluoride | 2.104 | 2.540 | -0.436 |
C2H6 | Ethane | 3.792 | 4.226 | -0.435 |
O2 | Oxygen diatomic | 1.136 | 1.562 | -0.426 |
O2 | Oxygen diatomic | 1.136 | 1.562 | -0.426 |
NO | Nitric oxide | 1.273 | 1.698 | -0.426 |
NO | Nitric oxide | 1.273 | 1.698 | -0.426 |
CH2CCH2 | allene | 5.302 | 5.690 | -0.388 |
F2 | Fluorine diatomic | 0.790 | 1.160 | -0.370 |
F2 | Fluorine diatomic | 0.790 | 1.160 | -0.370 |
H2 | Hydrogen diatomic | 0.438 | 0.787 | -0.349 |
C2H6 | Ethane | 3.879 | 4.226 | -0.347 |
C2H6 | Ethane | 3.879 | 4.226 | -0.347 |
C2H6 | Ethane | 3.879 | 4.226 | -0.347 |
CH4 | Methane | 2.115 | 2.448 | -0.333 |
C3F6 | hexafluoropropene | 5.506 | 5.838 | -0.333 |
CH4 | Methane | 2.116 | 2.448 | -0.332 |
HF | Hydrogen fluoride | 0.469 | 0.800 | -0.331 |
CO | Carbon monoxide | 1.665 | 1.953 | -0.289 |
N2 | Nitrogen diatomic | 1.431 | 1.710 | -0.279 |
N2 | Nitrogen diatomic | 1.431 | 1.710 | -0.279 |
N2 | Nitrogen diatomic | 1.431 | 1.710 | -0.279 |
C3H8 | Propane | 5.662 | 5.921 | -0.260 |
C3H8 | Propane | 5.662 | 5.921 | -0.259 |
CH3CHO | Acetaldehyde | 4.020 | 4.278 | -0.258 |
GeH4 | Germane | 4.612 | 4.770 | -0.158 |
GeH4 | Germane | 4.614 | 4.770 | -0.156 |
H2+ | Hydrogen cation | 0.325 | 0.469 | -0.144 |
C24H12 | Coronene | 42.762 | 42.499 | 0.263 |
N2 | Nitrogen diatomic | 2.242 | 1.710 | 0.532 |
C10H8 | Azulene | 18.103 | 15.520 | 2.583 |
CaO | Calcium monoxide | 12.533 | 2.841 | 9.693 |