III.G.11. |
Comparison of polarizabilities for B2PLYP/aug-cc-pVDZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.790 | ||
NaLi | lithium sodium | 33.171 | 39.999 | -6.828 |
ClF3 | Chlorine trifluoride | 4.306 | 7.483 | -3.177 |
SiH3Cl | chlorosilane | 6.291 | 9.113 | -2.822 |
ClF3 | Chlorine trifluoride | 4.913 | 7.483 | -2.571 |
N2 | Nitrogen diatomic | 0.194 | 1.710 | -1.516 |
HCCCl | Chloroacetylene | 5.422 | 6.070 | -0.648 |
BCl3 | Borane, trichloro- | 8.085 | 8.700 | -0.615 |
CS2 | Carbon disulfide | 8.235 | 8.749 | -0.514 |
BrCN | Cyanogen bromide | 5.395 | 5.824 | -0.429 |
CSe2 | Carbon diselenide | 10.841 | 11.269 | -0.428 |
O3 | Ozone | 2.656 | 3.079 | -0.423 |
CH2Cl2 | Methylene chloride | 6.261 | 6.659 | -0.398 |
CH2Br2 | dibromomethane | 8.337 | 8.680 | -0.343 |
HBr | hydrogen bromide | 3.279 | 3.616 | -0.337 |
H2Se | Hydrogen selenide | 4.440 | 4.770 | -0.330 |
CH3Br | methyl bromide | 5.282 | 5.610 | -0.328 |
CH3CH2CH2CN | Butanenitrile | 8.116 | 8.400 | -0.284 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.222 | 6.499 | -0.278 |
C2H4S | Thiirane | 6.638 | 6.910 | -0.271 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.237 | 6.499 | -0.263 |
Cl2 | Chlorine diatomic | 4.367 | 4.610 | -0.243 |
AsH3 | Arsine | 5.238 | 5.468 | -0.230 |
AsCl3 | Arsenous trichloride | 11.157 | 11.370 | -0.213 |
NO2 | Nitrogen dioxide | 2.730 | 2.910 | -0.180 |
NO2 | Nitrogen dioxide | 2.730 | 2.910 | -0.180 |
CH3SCH3 | Dimethyl sulfide | 7.371 | 7.550 | -0.179 |
C3H6 | Cyclopropane | 5.475 | 5.640 | -0.165 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.248 | 8.401 | -0.153 |
CH2F2 | Methane, difluoro- | 2.612 | 2.761 | -0.148 |
C5H8O | Cyclopentanone | 9.103 | 9.250 | -0.147 |
H2CO | Formaldehyde | 2.631 | 2.770 | -0.138 |
C2H4O | Ethylene oxide | 4.293 | 4.431 | -0.138 |
H2CO | Formaldehyde | 2.633 | 2.770 | -0.137 |
NH2CH2CH2CH3 | 1-Propanamine | 7.564 | 7.700 | -0.135 |
CH3Cl | Methyl chloride | 4.291 | 4.416 | -0.124 |
CH3CCH | propyne | 5.426 | 5.550 | -0.124 |
CH3Cl | Methyl chloride | 4.292 | 4.416 | -0.124 |
H2S | Hydrogen sulfide | 3.516 | 3.631 | -0.115 |
H2S | Hydrogen sulfide | 3.516 | 3.631 | -0.114 |
Br2 | Bromine diatomic | 6.317 | 6.431 | -0.114 |
HCl | Hydrogen chloride | 2.402 | 2.515 | -0.112 |
HCl | Hydrogen chloride | 2.403 | 2.515 | -0.112 |
H2O | Water | 1.390 | 1.501 | -0.111 |
H2O | Water | 1.390 | 1.501 | -0.111 |
N2O | Nitrous oxide | 2.901 | 2.998 | -0.097 |
N2O | Nitrous oxide | 2.902 | 2.998 | -0.096 |
CH3CH2OH | Ethanol | 5.018 | 5.112 | -0.095 |
O2 | Oxygen diatomic | 1.473 | 1.562 | -0.088 |
O2 | Oxygen diatomic | 1.474 | 1.562 | -0.088 |
HCN | Hydrogen cyanide | 2.508 | 2.593 | -0.085 |
HCN | Hydrogen cyanide | 2.508 | 2.593 | -0.085 |
CH3OCH3 | Dimethyl ether | 5.075 | 5.160 | -0.085 |
CF3Br | Bromotrifluoromethane | 5.566 | 5.650 | -0.084 |
Si2H6 | disilane | 9.326 | 9.410 | -0.084 |
C5H10O | 3-Pentanone | 9.850 | 9.930 | -0.080 |
CH2CHCHO | Acrolein | 6.301 | 6.379 | -0.079 |
CH2CO | Ketene | 4.323 | 4.400 | -0.076 |
C4H10O | Methyl propyl ether | 8.785 | 8.860 | -0.075 |
CH3CH2COOH | Propanoic Acid | 6.887 | 6.960 | -0.073 |
NF3 | Nitrogen trifluoride | 2.737 | 2.810 | -0.073 |
CHF3 | Methane, trifluoro- | 2.728 | 2.801 | -0.073 |
CHCCH2CH3 | 1-Butyne | 7.338 | 7.410 | -0.072 |
C2N2 | Cyanogen | 4.944 | 5.015 | -0.070 |
B2H6 | Diborane | 5.047 | 5.115 | -0.069 |
B2H6 | Diborane | 5.051 | 5.115 | -0.064 |
C2H2 | Acetylene | 3.423 | 3.487 | -0.063 |
CF3Cl | Methane, chlorotrifluoro- | 4.589 | 4.650 | -0.061 |
CH3CH2CHO | Propanal | 6.293 | 6.350 | -0.056 |
CH3CH2SH | ethanethiol | 7.324 | 7.380 | -0.056 |
NO | Nitric oxide | 1.647 | 1.698 | -0.051 |
NO | Nitric oxide | 1.647 | 1.698 | -0.051 |
SiH4 | Silane | 4.728 | 4.777 | -0.050 |
SiH4 | Silane | 4.728 | 4.777 | -0.050 |
HF | Hydrogen fluoride | 0.752 | 0.800 | -0.048 |
HF | Hydrogen fluoride | 0.753 | 0.800 | -0.048 |
C2H4 | Ethylene | 4.142 | 4.188 | -0.045 |
C2H4 | Ethylene | 4.143 | 4.188 | -0.045 |
CH3OH | Methyl alcohol | 3.172 | 3.210 | -0.038 |
OCS | Carbonyl sulfide | 5.053 | 5.090 | -0.037 |
CH3OH | Methyl alcohol | 3.172 | 3.210 | -0.037 |
CH3CH2CH2CH3 | Butane | 7.982 | 8.020 | -0.037 |
C2H6O2S | Dimethyl sulfone | 8.365 | 8.401 | -0.036 |
H2+ | Hydrogen cation | 0.435 | 0.469 | -0.034 |
F2 | Fluorine diatomic | 1.135 | 1.160 | -0.025 |
CH3CH2SH | ethanethiol | 7.359 | 7.380 | -0.021 |
N2H4 | Hydrazine | 3.441 | 3.460 | -0.019 |
CH3F | Methyl fluoride | 2.521 | 2.540 | -0.018 |
CO | Carbon monoxide | 1.935 | 1.953 | -0.018 |
CH3F | Methyl fluoride | 2.523 | 2.540 | -0.017 |
C2H5CN | ethyl cyanide | 6.231 | 6.240 | -0.009 |
NH3 | Ammonia | 2.095 | 2.103 | -0.008 |
NH3 | Ammonia | 2.096 | 2.103 | -0.007 |
C2H5Br | Ethyl bromide | 7.274 | 7.280 | -0.006 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 8.056 | 8.049 | 0.006 |
H2 | Hydrogen diatomic | 0.794 | 0.787 | 0.007 |
CH2ClCH2OH | 2-Chloroethanol | 6.892 | 6.880 | 0.012 |
GeF4 | Germanium tetrafluoride | 4.065 | 4.050 | 0.015 |
HCOOH | Formic acid | 3.340 | 3.319 | 0.020 |
HCOOH | Formic acid | 3.340 | 3.319 | 0.020 |
CH3NO2 | Methane, nitro- | 4.831 | 4.800 | 0.031 |
N2 | Nitrogen diatomic | 1.747 | 1.710 | 0.037 |
N2 | Nitrogen diatomic | 1.747 | 1.710 | 0.037 |
N2 | Nitrogen diatomic | 1.747 | 1.710 | 0.037 |
P | Phosphorus atom | 3.671 | 3.630 | 0.041 |
CO2 | Carbon dioxide | 2.549 | 2.507 | 0.041 |
CO2 | Carbon dioxide | 2.549 | 2.507 | 0.042 |
CF3CHF2 | pentafluoroethane | 4.671 | 4.623 | 0.048 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 8.051 | 8.000 | 0.050 |
CH3COCH3 | Acetone | 6.331 | 6.270 | 0.061 |
CH4 | Methane | 2.512 | 2.448 | 0.064 |
CH4 | Methane | 2.512 | 2.448 | 0.064 |
C4H4O | Furan | 7.299 | 7.230 | 0.069 |
CH2CHCH3 | Propene | 6.062 | 5.990 | 0.072 |
C2H6 | Ethane | 4.304 | 4.226 | 0.078 |
SeF6 | Selenium hexafluoride | 5.399 | 5.320 | 0.079 |
C2H6 | Ethane | 4.307 | 4.226 | 0.081 |
CHONH2 | formamide | 4.167 | 4.080 | 0.088 |
CHONH2 | formamide | 4.167 | 4.080 | 0.088 |
CF2Cl2 | difluorodichloromethane | 6.461 | 6.370 | 0.091 |
C6H12 | hex-1-ene | 11.742 | 11.650 | 0.091 |
SO2 | Sulfur dioxide | 3.974 | 3.882 | 0.092 |
HCOOH | Formic acid | 3.416 | 3.319 | 0.097 |
CH2CHCHO | Acrolein | 6.477 | 6.379 | 0.098 |
C4H10O | 1-Butanol | 8.676 | 8.570 | 0.107 |
CH3CN | Acetonitrile | 4.394 | 4.280 | 0.114 |
CH3NH2 | methyl amine | 3.868 | 3.754 | 0.114 |
CH3NH2 | methyl amine | 3.868 | 3.754 | 0.114 |
C4H10O | Ethoxy ethane | 8.850 | 8.730 | 0.120 |
HCOOC2H5 | Ethyl formate | 7.004 | 6.880 | 0.124 |
C3H7OH | 1-Propanol | 6.799 | 6.670 | 0.129 |
CH2CHCH2CH3 | 1-Butene | 7.964 | 7.830 | 0.134 |
CHCl3 | Chloroform | 8.266 | 8.129 | 0.137 |
C6H5CHO | benzaldehyde | 12.999 | 12.800 | 0.199 |
C4H8O2 | Ethyl acetate | 8.829 | 8.620 | 0.209 |
C3H8 | Propane | 6.135 | 5.921 | 0.214 |
C3H8 | Propane | 6.136 | 5.921 | 0.214 |
C10H22 | Decane | 19.314 | 19.100 | 0.215 |
CH3SOCH3 | Dimethyl sulfoxide | 8.199 | 7.969 | 0.229 |
CH3SH | Methanethiol | 5.420 | 5.186 | 0.234 |
CH3SH | Methanethiol | 5.420 | 5.186 | 0.234 |
CCl4 | Carbon tetrachloride | 10.240 | 10.002 | 0.238 |
C3H4N2 | 1H-Imidazole | 7.347 | 7.090 | 0.257 |
SO3 | Sulfur trioxide | 4.559 | 4.297 | 0.262 |
C4H5N | Pyrrole | 8.206 | 7.940 | 0.266 |
SF6 | Sulfur Hexafluoride | 4.757 | 4.490 | 0.267 |
C3H6O3 | 1,3,5-Trioxane | 7.292 | 7.020 | 0.272 |
CH3CHO | Acetaldehyde | 4.552 | 4.278 | 0.274 |
PH3 | Phosphine | 4.520 | 4.237 | 0.284 |
PH3 | Phosphine | 4.521 | 4.237 | 0.284 |
PF5 | Phosphorus pentafluoride | 4.018 | 3.650 | 0.368 |
As4 | Arsenic tetramer | 17.703 | 17.293 | 0.410 |
CH2CCH2 | allene | 6.120 | 5.690 | 0.430 |
GeH4 | Germane | 5.202 | 4.770 | 0.432 |
GeH4 | Germane | 5.203 | 4.770 | 0.433 |
C6H6 | Benzene | 10.401 | 9.959 | 0.441 |
C4H2 | Diacetylene | 7.343 | 6.811 | 0.532 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 18.430 | 17.886 | 0.544 |
C3F6 | hexafluoropropene | 6.427 | 5.838 | 0.588 |
C10H8 | naphthalene | 18.057 | 17.400 | 0.658 |
C6H4Cl2 | 1,3-dichlorobenzene | 14.764 | 13.729 | 1.035 |
C10H8 | Azulene | 19.861 | 15.520 | 4.341 |