III.G.11. |
Comparison of polarizabilities for M06-2X/TZVP
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.821 | ||
K | Potassium atom | 23.925 | 43.400 | -19.475 |
NaLi | lithium sodium | 25.442 | 39.999 | -14.557 |
ClF3 | Chlorine trifluoride | 3.201 | 7.483 | -4.282 |
SiH3Cl | chlorosilane | 4.909 | 9.113 | -4.204 |
ClF3 | Chlorine trifluoride | 3.913 | 7.483 | -3.570 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.377 | 17.886 | -3.509 |
PBr3 | Phosphorus tribromide | 11.001 | 14.380 | -3.379 |
AsCl3 | Arsenous trichloride | 8.529 | 11.370 | -2.842 |
C16H10 | Pyrene | 27.230 | 29.720 | -2.490 |
CSe2 | Carbon diselenide | 8.940 | 11.269 | -2.329 |
BCl3 | Borane, trichloro- | 6.379 | 8.700 | -2.321 |
CH2Br2 | dibromomethane | 6.509 | 8.680 | -2.171 |
Cl2CS | Thiophosgene | 7.465 | 9.573 | -2.108 |
CCl4 | Carbon tetrachloride | 7.902 | 10.002 | -2.100 |
BeH2 | beryllium dihydride | 2.251 | 4.340 | -2.090 |
Br2 | Bromine diatomic | 4.405 | 6.431 | -2.026 |
CS2 | Carbon disulfide | 6.732 | 8.749 | -2.017 |
CH2Cl2 | Methylene chloride | 4.710 | 6.659 | -1.949 |
CH2CHCHCH2 | 1,3-Butadiene | 6.972 | 8.881 | -1.908 |
Cl2 | Chlorine diatomic | 2.725 | 4.610 | -1.885 |
CHCl3 | Chloroform | 6.283 | 8.129 | -1.846 |
HCCCl | Chloroacetylene | 4.227 | 6.070 | -1.843 |
As4 | Arsenic tetramer | 15.478 | 17.293 | -1.815 |
BBr3 | Boron tribromide | 9.559 | 11.351 | -1.792 |
P | Phosphorus atom | 1.856 | 3.630 | -1.774 |
H2Se | Hydrogen selenide | 3.047 | 4.770 | -1.723 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.684 | 8.401 | -1.716 |
(CH3)3CC(CH3)3 | tetramethylbutane | 13.901 | 15.610 | -1.709 |
HBr | hydrogen bromide | 2.024 | 3.616 | -1.591 |
CH3Br | methyl bromide | 4.082 | 5.610 | -1.528 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.511 | 8.000 | -1.490 |
BrCN | Cyanogen bromide | 4.339 | 5.824 | -1.485 |
CF2Cl2 | difluorodichloromethane | 4.969 | 6.370 | -1.401 |
CH3SCH3 | Dimethyl sulfide | 6.170 | 7.550 | -1.380 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.129 | 6.499 | -1.371 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.153 | 6.499 | -1.346 |
C6H15N | triethylamine | 12.040 | 13.380 | -1.340 |
H2S | Hydrogen sulfide | 2.308 | 3.631 | -1.323 |
H2S | Hydrogen sulfide | 2.317 | 3.631 | -1.313 |
C10H22 | Decane | 17.807 | 19.100 | -1.293 |
C2H4S | Thiirane | 5.625 | 6.910 | -1.285 |
C9H20 | Nonane | 16.099 | 17.370 | -1.271 |
CF3Br | Bromotrifluoromethane | 4.381 | 5.650 | -1.269 |
CH3CH2SH | ethanethiol | 6.147 | 7.380 | -1.233 |
C6H5CHO | benzaldehyde | 11.572 | 12.800 | -1.228 |
C2H6O2S | Dimethyl sulfone | 7.177 | 8.401 | -1.224 |
C2H5Br | Ethyl bromide | 6.066 | 7.280 | -1.215 |
SeF6 | Selenium hexafluoride | 4.113 | 5.320 | -1.207 |
CH2ClCH2OH | 2-Chloroethanol | 5.684 | 6.880 | -1.196 |
AsH3 | Arsine | 4.278 | 5.468 | -1.190 |
C10H8 | naphthalene | 16.216 | 17.400 | -1.184 |
CH3CH2SH | ethanethiol | 6.206 | 7.380 | -1.174 |
HCl | Hydrogen chloride | 1.353 | 2.515 | -1.162 |
HCl | Hydrogen chloride | 1.358 | 2.515 | -1.157 |
CH3Cl | Methyl chloride | 3.260 | 4.416 | -1.156 |
CH3Cl | Methyl chloride | 3.260 | 4.416 | -1.156 |
CH3CH2CH2CN | Butanenitrile | 7.256 | 8.400 | -1.144 |
CF3Cl | Methane, chlorotrifluoro- | 3.528 | 4.650 | -1.122 |
Si2H6 | disilane | 8.313 | 9.410 | -1.097 |
OCS | Carbonyl sulfide | 4.004 | 5.090 | -1.086 |
CH3SOCH3 | Dimethyl sulfoxide | 6.913 | 7.969 | -1.057 |
CHCCH2CH3 | 1-Butyne | 6.366 | 7.410 | -1.044 |
NH2CH2CH2CH3 | 1-Propanamine | 6.700 | 7.700 | -1.000 |
C4H10O | Methyl propyl ether | 7.866 | 8.860 | -0.994 |
C5H8O | Cyclopentanone | 8.263 | 9.250 | -0.987 |
CH3CCH | propyne | 4.563 | 5.550 | -0.987 |
C5H10O | 3-Pentanone | 8.962 | 9.930 | -0.968 |
C6H12 | hex-1-ene | 10.683 | 11.650 | -0.967 |
GeF4 | Germanium tetrafluoride | 3.089 | 4.050 | -0.961 |
CH2CHCHO | Acrolein | 5.426 | 6.379 | -0.954 |
CH3SH | Methanethiol | 4.257 | 5.186 | -0.930 |
CH3SH | Methanethiol | 4.266 | 5.186 | -0.920 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.816 | 13.729 | -0.913 |
SiH4 | Silane | 3.866 | 4.777 | -0.912 |
SF6 | Sulfur Hexafluoride | 3.579 | 4.490 | -0.911 |
SiH4 | Silane | 3.867 | 4.777 | -0.911 |
C2N2 | Cyanogen | 4.106 | 5.015 | -0.909 |
CH3CH2COOH | Propanoic Acid | 6.054 | 6.960 | -0.906 |
C3H7OC3H7 | di-n-propyl ether | 11.319 | 12.219 | -0.900 |
C24H12 | Coronene | 41.628 | 42.499 | -0.872 |
O3 | Ozone | 2.216 | 3.079 | -0.864 |
C4H5N | Pyrrole | 7.079 | 7.940 | -0.861 |
C4H4O | Furan | 6.374 | 7.230 | -0.856 |
C3H7ONO | Propyl nitrite | 7.651 | 8.500 | -0.849 |
SO2 | Sulfur dioxide | 3.037 | 3.882 | -0.845 |
C2H2 | Acetylene | 2.645 | 3.487 | -0.842 |
C2H2 | Acetylene | 2.646 | 3.487 | -0.841 |
N2H4 | Hydrazine | 2.620 | 3.460 | -0.841 |
SO2 | Sulfur dioxide | 3.048 | 3.882 | -0.834 |
CH2CO | Ketene | 3.566 | 4.400 | -0.833 |
CF3CHF2 | pentafluoroethane | 3.810 | 4.623 | -0.813 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.246 | 8.049 | -0.803 |
CH3OCH3 | Dimethyl ether | 4.357 | 5.160 | -0.803 |
C4H2 | Diacetylene | 6.011 | 6.811 | -0.800 |
C4H10O | Ethoxy ethane | 7.939 | 8.730 | -0.791 |
C3H7OC3H7 | di-n-propyl ether | 11.433 | 12.219 | -0.786 |
C4H10O | 1-Butanol | 7.797 | 8.570 | -0.772 |
F2SO | Thionyl Fluoride | 3.162 | 3.927 | -0.765 |
CH3CH2CHO | Propanal | 5.592 | 6.350 | -0.758 |
CH2CHCHO | Acrolein | 5.624 | 6.379 | -0.755 |
C3H4N2 | 1H-Imidazole | 6.337 | 7.090 | -0.752 |
HCOOC2H5 | Ethyl formate | 6.130 | 6.880 | -0.750 |
C4H8O2 | Ethyl acetate | 7.870 | 8.620 | -0.750 |
PH3 | Phosphine | 3.487 | 4.237 | -0.750 |
CH3CH2OH | Ethanol | 4.364 | 5.112 | -0.749 |
PH3 | Phosphine | 3.491 | 4.237 | -0.746 |
SO3 | Sulfur trioxide | 3.564 | 4.297 | -0.733 |
C6H6 | Benzene | 9.238 | 9.959 | -0.721 |
NF3 | Nitrogen trifluoride | 2.089 | 2.810 | -0.720 |
CHONH2 | formamide | 3.360 | 4.080 | -0.719 |
CHONH2 | formamide | 3.363 | 4.080 | -0.717 |
C2H5CN | ethyl cyanide | 5.526 | 6.240 | -0.715 |
CH3CH2CH2CH3 | Butane | 7.310 | 8.020 | -0.710 |
C2H4 | Ethylene | 3.495 | 4.188 | -0.692 |
CH2CHCH2CH3 | 1-Butene | 7.147 | 7.830 | -0.683 |
C2H4 | Ethylene | 3.506 | 4.188 | -0.682 |
C2H4O | Ethylene oxide | 3.756 | 4.431 | -0.675 |
NO2 | Nitrogen dioxide | 2.241 | 2.910 | -0.669 |
CH2F2 | Methane, difluoro- | 2.101 | 2.761 | -0.659 |
NO2 | Nitrogen dioxide | 2.251 | 2.910 | -0.659 |
CH3NO2 | Methane, nitro- | 4.141 | 4.800 | -0.659 |
CHF3 | Methane, trifluoro- | 2.150 | 2.801 | -0.651 |
B2H6 | Diborane | 4.466 | 5.115 | -0.649 |
N2O | Nitrous oxide | 2.358 | 2.998 | -0.640 |
B2H6 | Diborane | 4.479 | 5.115 | -0.637 |
CH2CHCH3 | Propene | 5.354 | 5.990 | -0.636 |
NH3 | Ammonia | 1.468 | 2.103 | -0.635 |
CH3COCH3 | Acetone | 5.636 | 6.270 | -0.633 |
NH3 | Ammonia | 1.472 | 2.103 | -0.631 |
N2O | Nitrous oxide | 2.367 | 2.998 | -0.631 |
H2CO | Formaldehyde | 2.142 | 2.770 | -0.627 |
CH2CHCH3 | Propene | 5.364 | 5.990 | -0.625 |
C3H6O3 | 1,3,5-Trioxane | 6.396 | 7.020 | -0.624 |
C3H6 | Cyclopropane | 5.019 | 5.640 | -0.621 |
CH3OH | Methyl alcohol | 2.591 | 3.210 | -0.619 |
CH3OH | Methyl alcohol | 2.591 | 3.210 | -0.619 |
H2CO | Formaldehyde | 2.161 | 2.770 | -0.609 |
C3H7OH | 1-Propanol | 6.062 | 6.670 | -0.608 |
C3H6 | Cyclopropane | 5.033 | 5.640 | -0.607 |
BF3 | Borane, trifluoro- | 1.814 | 2.420 | -0.606 |
PF5 | Phosphorus pentafluoride | 3.048 | 3.650 | -0.602 |
HCOOH | Formic acid | 2.720 | 3.319 | -0.599 |
HCN | Hydrogen cyanide | 2.010 | 2.593 | -0.583 |
HCOOH | Formic acid | 2.738 | 3.319 | -0.582 |
HCN | Hydrogen cyanide | 2.015 | 2.593 | -0.578 |
CH3NH2 | methyl amine | 3.181 | 3.754 | -0.572 |
H2O | Water | 0.930 | 1.501 | -0.571 |
H2O | Water | 0.934 | 1.501 | -0.567 |
CH3NH2 | methyl amine | 3.188 | 3.754 | -0.565 |
HCOOH | Formic acid | 2.776 | 3.319 | -0.544 |
O2 | Oxygen diatomic | 1.049 | 1.562 | -0.512 |
C2H6 | Ethane | 3.724 | 4.226 | -0.502 |
CH3CN | Acetonitrile | 3.796 | 4.280 | -0.483 |
CH3F | Methyl fluoride | 2.060 | 2.540 | -0.480 |
CH3F | Methyl fluoride | 2.070 | 2.540 | -0.470 |
CH2CCH2 | allene | 5.222 | 5.690 | -0.468 |
CO2 | Carbon dioxide | 2.044 | 2.507 | -0.463 |
C3F6 | hexafluoropropene | 5.385 | 5.838 | -0.454 |
CO2 | Carbon dioxide | 2.054 | 2.507 | -0.453 |
NO | Nitric oxide | 1.270 | 1.698 | -0.428 |
NO | Nitric oxide | 1.270 | 1.698 | -0.428 |
C2H6 | Ethane | 3.802 | 4.226 | -0.424 |
C2H6 | Ethane | 3.802 | 4.226 | -0.424 |
O2 | Oxygen diatomic | 1.138 | 1.562 | -0.424 |
O2 | Oxygen diatomic | 1.141 | 1.562 | -0.421 |
C2H6 | Ethane | 3.822 | 4.226 | -0.404 |
F2 | Fluorine diatomic | 0.791 | 1.160 | -0.369 |
F2 | Fluorine diatomic | 0.791 | 1.160 | -0.369 |
H2 | Hydrogen diatomic | 0.422 | 0.787 | -0.365 |
CH4 | Methane | 2.086 | 2.448 | -0.362 |
CH4 | Methane | 2.087 | 2.448 | -0.361 |
C3H8 | Propane | 5.566 | 5.921 | -0.355 |
C3H8 | Propane | 5.577 | 5.921 | -0.344 |
HF | Hydrogen fluoride | 0.468 | 0.800 | -0.333 |
CH3CHO | Acetaldehyde | 3.947 | 4.278 | -0.331 |
CO | Carbon monoxide | 1.646 | 1.953 | -0.307 |
N2 | Nitrogen diatomic | 1.429 | 1.710 | -0.281 |
N2 | Nitrogen diatomic | 1.429 | 1.710 | -0.281 |
N2 | Nitrogen diatomic | 1.430 | 1.710 | -0.280 |
CO | Carbon monoxide | 1.770 | 1.953 | -0.183 |
GeH4 | Germane | 4.637 | 4.770 | -0.133 |
GeH4 | Germane | 4.668 | 4.770 | -0.102 |
H2+ | Hydrogen cation | 0.384 | 0.469 | -0.086 |
N2 | Nitrogen diatomic | 2.983 | 1.710 | 1.273 |
C10H8 | Azulene | 17.979 | 15.520 | 2.459 |
CaO | Calcium monoxide | 10.558 | 2.841 | 7.718 |