III.G.11. |
Comparison of polarizabilities for HSEh1PBE/aug-cc-pVTZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
NaLi | lithium sodium | 33.559 | 39.999 | -6.441 |
ClF3 | Chlorine trifluoride | 4.083 | 7.483 | -3.400 |
ClF3 | Chlorine trifluoride | 4.726 | 7.483 | -2.758 |
SiH3Cl | chlorosilane | 6.359 | 9.113 | -2.754 |
BeH2 | beryllium dihydride | 3.074 | 4.340 | -1.266 |
CH2CHCHCH2 | 1,3-Butadiene | 7.847 | 8.881 | -1.034 |
CS2 | Carbon disulfide | 8.137 | 8.749 | -0.611 |
HCCCl | Chloroacetylene | 5.502 | 6.070 | -0.568 |
N2O4 | Dinitrogen tetroxide | 5.990 | 6.495 | -0.505 |
CSe2 | Carbon diselenide | 10.773 | 11.269 | -0.496 |
BCl3 | Borane, trichloro- | 8.211 | 8.700 | -0.489 |
C2H6O2S | Dimethyl sulfone | 7.954 | 8.401 | -0.447 |
O3 | Ozone | 2.698 | 3.079 | -0.381 |
CH3CH2CH2CN | Butanenitrile | 8.040 | 8.400 | -0.360 |
BrCN | Cyanogen bromide | 5.486 | 5.824 | -0.338 |
C2H4S | Thiirane | 6.588 | 6.910 | -0.322 |
C5H8O | Cyclopentanone | 8.960 | 9.250 | -0.289 |
CH2Cl2 | Methylene chloride | 6.380 | 6.659 | -0.280 |
C3H6 | Cyclopropane | 5.383 | 5.640 | -0.257 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.243 | 6.499 | -0.256 |
C3H6 | Cyclopropane | 5.385 | 5.640 | -0.255 |
AsCl3 | Arsenous trichloride | 11.121 | 11.370 | -0.249 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.272 | 6.499 | -0.228 |
NH2CH2CH2CH3 | 1-Propanamine | 7.485 | 7.700 | -0.215 |
PBr3 | Phosphorus tribromide | 14.170 | 14.380 | -0.210 |
CH3SCH3 | Dimethyl sulfide | 7.340 | 7.550 | -0.210 |
C2H4O | Ethylene oxide | 4.221 | 4.431 | -0.209 |
NO2 | Nitrogen dioxide | 2.714 | 2.910 | -0.196 |
NO2 | Nitrogen dioxide | 2.715 | 2.910 | -0.195 |
C5H10O | 3-Pentanone | 9.737 | 9.930 | -0.193 |
CH2CO | Ketene | 4.224 | 4.400 | -0.176 |
CH2CHCHO | Acrolein | 6.204 | 6.379 | -0.176 |
CH3CH2COOH | Propanoic Acid | 6.787 | 6.960 | -0.173 |
N2O | Nitrous oxide | 2.827 | 2.998 | -0.170 |
N2O | Nitrous oxide | 2.827 | 2.998 | -0.170 |
C4H10O | Methyl propyl ether | 8.700 | 8.860 | -0.160 |
CH3Br | methyl bromide | 5.453 | 5.610 | -0.157 |
CH3CH2OH | Ethanol | 4.977 | 5.112 | -0.135 |
H2CO | Formaldehyde | 2.637 | 2.770 | -0.133 |
H2CO | Formaldehyde | 2.637 | 2.770 | -0.133 |
CH2F2 | Methane, difluoro- | 2.633 | 2.761 | -0.128 |
CH3OCH3 | Dimethyl ether | 5.033 | 5.160 | -0.126 |
CH3CCH | propyne | 5.425 | 5.550 | -0.125 |
AsH3 | Arsine | 5.344 | 5.468 | -0.124 |
Cl2CS | Thiophosgene | 9.449 | 9.573 | -0.124 |
SO2 | Sulfur dioxide | 3.759 | 3.882 | -0.123 |
SO2 | Sulfur dioxide | 3.759 | 3.882 | -0.123 |
C2N2 | Cyanogen | 4.894 | 5.015 | -0.120 |
SeF6 | Selenium hexafluoride | 5.200 | 5.320 | -0.120 |
CH3CH2CHO | Propanal | 6.233 | 6.350 | -0.117 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.284 | 8.401 | -0.116 |
Cl2 | Chlorine diatomic | 4.494 | 4.610 | -0.116 |
CH3CH2CH2CH3 | Butane | 7.904 | 8.020 | -0.116 |
CHCCH2CH3 | 1-Butyne | 7.296 | 7.410 | -0.114 |
H2Se | Hydrogen selenide | 4.657 | 4.770 | -0.113 |
C6H5CHO | benzaldehyde | 12.701 | 12.800 | -0.100 |
NF3 | Nitrogen trifluoride | 2.717 | 2.810 | -0.093 |
HCN | Hydrogen cyanide | 2.502 | 2.593 | -0.091 |
HCN | Hydrogen cyanide | 2.502 | 2.593 | -0.091 |
B2H6 | Diborane | 5.026 | 5.115 | -0.089 |
B2H6 | Diborane | 5.026 | 5.115 | -0.089 |
C2H4 | Ethylene | 4.101 | 4.188 | -0.087 |
C2H4 | Ethylene | 4.101 | 4.188 | -0.086 |
C4H4O | Furan | 7.145 | 7.230 | -0.085 |
H2O | Water | 1.417 | 1.501 | -0.084 |
H2O | Water | 1.417 | 1.501 | -0.084 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.966 | 8.049 | -0.083 |
OCS | Carbonyl sulfide | 5.008 | 5.090 | -0.082 |
SO3 | Sulfur trioxide | 4.219 | 4.297 | -0.078 |
GeCl4 | Germanium Tetrachloride | 12.418 | 12.490 | -0.073 |
O2 | Oxygen diatomic | 1.493 | 1.562 | -0.069 |
C2H5CN | ethyl cyanide | 6.172 | 6.240 | -0.068 |
BF3 | Borane, trifluoro- | 2.360 | 2.420 | -0.060 |
CH2Br2 | dibromomethane | 8.620 | 8.680 | -0.060 |
CH3NO2 | Methane, nitro- | 4.743 | 4.800 | -0.057 |
CH3Cl | Methyl chloride | 4.362 | 4.416 | -0.054 |
CH3Cl | Methyl chloride | 4.363 | 4.416 | -0.053 |
CH3OH | Methyl alcohol | 3.157 | 3.210 | -0.052 |
CH3OH | Methyl alcohol | 3.158 | 3.210 | -0.052 |
CHF3 | Methane, trifluoro- | 2.750 | 2.801 | -0.051 |
C2H2 | Acetylene | 3.437 | 3.487 | -0.050 |
N2H4 | Hydrazine | 3.411 | 3.460 | -0.049 |
C2H2 | Acetylene | 3.438 | 3.487 | -0.049 |
HBr | hydrogen bromide | 3.569 | 3.616 | -0.047 |
CH3CH2SH | ethanethiol | 7.339 | 7.380 | -0.041 |
GeF4 | Germanium tetrafluoride | 4.013 | 4.050 | -0.037 |
C6H12 | hex-1-ene | 11.620 | 11.650 | -0.031 |
O2 | Oxygen diatomic | 1.532 | 1.562 | -0.030 |
O2 | Oxygen diatomic | 1.532 | 1.562 | -0.030 |
H2+ | Hydrogen cation | 0.441 | 0.469 | -0.029 |
Si2H6 | disilane | 9.384 | 9.410 | -0.026 |
CO | Carbon monoxide | 1.930 | 1.953 | -0.023 |
CH3SOCH3 | Dimethyl sulfoxide | 7.948 | 7.969 | -0.022 |
HCOOH | Formic acid | 3.301 | 3.319 | -0.019 |
HCOOH | Formic acid | 3.302 | 3.319 | -0.017 |
CH3COCH3 | Acetone | 6.254 | 6.270 | -0.016 |
NO | Nitric oxide | 1.685 | 1.698 | -0.013 |
NO | Nitric oxide | 1.685 | 1.698 | -0.013 |
CO2 | Carbon dioxide | 2.501 | 2.507 | -0.006 |
CH3F | Methyl fluoride | 2.534 | 2.540 | -0.006 |
CO2 | Carbon dioxide | 2.502 | 2.507 | -0.006 |
CH3F | Methyl fluoride | 2.534 | 2.540 | -0.006 |
CH2CHCHO | Acrolein | 6.382 | 6.379 | 0.002 |
CF3Cl | Methane, chlorotrifluoro- | 4.654 | 4.650 | 0.004 |
NH3 | Ammonia | 2.109 | 2.103 | 0.007 |
NH3 | Ammonia | 2.109 | 2.103 | 0.007 |
CH2CHCH3 | Propene | 5.996 | 5.990 | 0.007 |
CH2CHCH3 | Propene | 5.998 | 5.990 | 0.009 |
HF | Hydrogen fluoride | 0.809 | 0.800 | 0.009 |
SiH4 | Silane | 4.788 | 4.777 | 0.010 |
SiH4 | Silane | 4.788 | 4.777 | 0.011 |
HCOOC2H5 | Ethyl formate | 6.892 | 6.880 | 0.012 |
CH2ClCH2OH | 2-Chloroethanol | 6.894 | 6.880 | 0.013 |
F2SO | Thionyl Fluoride | 3.950 | 3.927 | 0.023 |
C2H6 | Ethane | 4.249 | 4.226 | 0.023 |
H2S | Hydrogen sulfide | 3.655 | 3.631 | 0.024 |
C4H10O | 1-Butanol | 8.595 | 8.570 | 0.025 |
H2S | Hydrogen sulfide | 3.656 | 3.631 | 0.025 |
CHONH2 | formamide | 4.105 | 4.080 | 0.026 |
CHONH2 | formamide | 4.106 | 4.080 | 0.026 |
F2 | Fluorine diatomic | 1.189 | 1.160 | 0.029 |
C4H10O | Ethoxy ethane | 8.760 | 8.730 | 0.030 |
N2 | Nitrogen diatomic | 1.740 | 1.710 | 0.030 |
N2 | Nitrogen diatomic | 1.741 | 1.710 | 0.030 |
N2 | Nitrogen diatomic | 1.741 | 1.710 | 0.030 |
H2 | Hydrogen diatomic | 0.819 | 0.787 | 0.031 |
CF3CHF2 | pentafluoroethane | 4.659 | 4.623 | 0.036 |
HCl | Hydrogen chloride | 2.556 | 2.515 | 0.041 |
CH2CHCH2CH3 | 1-Butene | 7.871 | 7.830 | 0.041 |
C2H6 | Ethane | 4.268 | 4.226 | 0.042 |
C2H6 | Ethane | 4.268 | 4.226 | 0.042 |
C2H6 | Ethane | 4.269 | 4.226 | 0.042 |
HCl | Hydrogen chloride | 2.558 | 2.515 | 0.043 |
C10H22 | Decane | 19.145 | 19.100 | 0.046 |
CH4 | Methane | 2.501 | 2.448 | 0.053 |
CH4 | Methane | 2.502 | 2.448 | 0.054 |
SF6 | Sulfur Hexafluoride | 4.544 | 4.490 | 0.054 |
HCOOH | Formic acid | 3.376 | 3.319 | 0.056 |
CF3Br | Bromotrifluoromethane | 5.718 | 5.650 | 0.067 |
C4H8O2 | Ethyl acetate | 8.687 | 8.620 | 0.067 |
C4H5N | Pyrrole | 8.008 | 7.940 | 0.068 |
C3H7OH | 1-Propanol | 6.738 | 6.670 | 0.068 |
CH3CN | Acetonitrile | 4.367 | 4.280 | 0.088 |
C2H5Br | Ethyl bromide | 7.370 | 7.280 | 0.090 |
CH3NH2 | methyl amine | 3.844 | 3.754 | 0.090 |
CH3NH2 | methyl amine | 3.844 | 3.754 | 0.090 |
C3H4N2 | 1H-Imidazole | 7.183 | 7.090 | 0.093 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 8.112 | 8.000 | 0.111 |
As4 | Arsenic tetramer | 17.423 | 17.293 | 0.130 |
C3H6O3 | 1,3,5-Trioxane | 7.173 | 7.020 | 0.153 |
C3H8 | Propane | 6.078 | 5.921 | 0.157 |
C3H8 | Propane | 6.078 | 5.921 | 0.157 |
CF2Cl2 | difluorodichloromethane | 6.547 | 6.370 | 0.177 |
CF2Cl2 | difluorodichloromethane | 6.553 | 6.370 | 0.182 |
C6H6 | Benzene | 10.143 | 9.959 | 0.184 |
Br2 | Bromine diatomic | 6.629 | 6.431 | 0.198 |
C10H8 | naphthalene | 17.615 | 17.400 | 0.215 |
CH3CHO | Acetaldehyde | 4.513 | 4.278 | 0.235 |
PF5 | Phosphorus pentafluoride | 3.899 | 3.650 | 0.249 |
P | Phosphorus atom | 3.883 | 3.630 | 0.253 |
CHCl3 | Chloroform | 8.392 | 8.129 | 0.262 |
CH3SH | Methanethiol | 5.459 | 5.186 | 0.273 |
CH3SH | Methanethiol | 5.460 | 5.186 | 0.273 |
CCl4 | Carbon tetrachloride | 10.343 | 10.002 | 0.340 |
CH2CCH2 | allene | 6.034 | 5.690 | 0.344 |
PH3 | Phosphine | 4.582 | 4.237 | 0.346 |
PH3 | Phosphine | 4.583 | 4.237 | 0.346 |
BBr3 | Boron tribromide | 11.703 | 11.351 | 0.352 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 18.282 | 17.886 | 0.396 |
CO | Carbon monoxide | 2.441 | 1.953 | 0.488 |
GeH4 | Germane | 5.271 | 4.770 | 0.501 |
GeH4 | Germane | 5.273 | 4.770 | 0.503 |
C4H2 | Diacetylene | 7.328 | 6.811 | 0.518 |
C3F6 | hexafluoropropene | 6.390 | 5.838 | 0.552 |
C6H4Cl2 | 1,3-dichlorobenzene | 14.639 | 13.729 | 0.910 |
N2 | Nitrogen diatomic | 2.905 | 1.710 | 1.195 |
C10H8 | Azulene | 19.255 | 15.520 | 3.735 |