III.G.11. |
Comparison of polarizabilities for TPSSh/cc-pVDZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.500 | ||
C60 | Buckminsterfullerene | 73.072 | 79.000 | -5.928 |
NaLi | lithium sodium | 35.106 | 39.999 | -4.893 |
ClF3 | Chlorine trifluoride | 2.950 | 7.483 | -4.533 |
SiH3Cl | chlorosilane | 4.977 | 9.113 | -4.136 |
ClF3 | Chlorine trifluoride | 3.448 | 7.483 | -4.035 |
CSe2 | Carbon diselenide | 7.975 | 11.269 | -3.294 |
AsCl3 | Arsenous trichloride | 8.436 | 11.370 | -2.934 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.084 | 17.886 | -2.802 |
CS2 | Carbon disulfide | 6.004 | 8.749 | -2.744 |
BCl3 | Borane, trichloro- | 5.997 | 8.700 | -2.702 |
CH2Br2 | dibromomethane | 6.010 | 8.680 | -2.670 |
CCl4 | Carbon tetrachloride | 7.494 | 10.002 | -2.508 |
As4 | Arsenic tetramer | 14.914 | 17.293 | -2.379 |
Br2 | Bromine diatomic | 4.173 | 6.431 | -2.259 |
CH2Cl2 | Methylene chloride | 4.421 | 6.659 | -2.238 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.167 | 8.401 | -2.234 |
CHCl3 | Chloroform | 5.921 | 8.129 | -2.208 |
HCCCl | Chloroacetylene | 3.915 | 6.070 | -2.154 |
(CH3)3CC(CH3)3 | tetramethylbutane | 13.544 | 15.610 | -2.065 |
Cl2 | Chlorine diatomic | 2.662 | 4.610 | -1.948 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.074 | 8.000 | -1.927 |
BrCN | Cyanogen bromide | 3.933 | 5.824 | -1.891 |
H2Se | Hydrogen selenide | 2.902 | 4.770 | -1.868 |
CF2Cl2 | difluorodichloromethane | 4.521 | 6.370 | -1.850 |
CH3Br | methyl bromide | 3.786 | 5.610 | -1.824 |
C10H8 | naphthalene | 15.584 | 17.400 | -1.816 |
C6H5CHO | benzaldehyde | 11.028 | 12.800 | -1.772 |
BeH2 | beryllium dihydride | 2.571 | 4.340 | -1.769 |
CF3Br | Bromotrifluoromethane | 3.895 | 5.650 | -1.755 |
N2O4 | Dinitrogen tetroxide | 4.745 | 6.495 | -1.750 |
C2H4S | Thiirane | 5.188 | 6.910 | -1.722 |
HBr | hydrogen bromide | 1.916 | 3.616 | -1.700 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.808 | 6.499 | -1.691 |
P | Phosphorus atom | 1.943 | 3.630 | -1.687 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.062 | 13.729 | -1.667 |
CH3SCH3 | Dimethyl sulfide | 5.887 | 7.550 | -1.663 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.845 | 6.499 | -1.655 |
C2H5Br | Ethyl bromide | 5.651 | 7.280 | -1.630 |
C9H20 | Nonane | 15.772 | 17.370 | -1.598 |
CH3CH2SH | ethanethiol | 5.803 | 7.380 | -1.576 |
C10H22 | Decane | 17.548 | 19.100 | -1.551 |
CH2ClCH2OH | 2-Chloroethanol | 5.344 | 6.880 | -1.537 |
OCS | Carbonyl sulfide | 3.554 | 5.090 | -1.536 |
CH3CH2SH | ethanethiol | 5.856 | 7.380 | -1.523 |
CF3Cl | Methane, chlorotrifluoro- | 3.130 | 4.650 | -1.520 |
C2H6O2S | Dimethyl sulfone | 6.882 | 8.401 | -1.518 |
C4H5N | Pyrrole | 6.497 | 7.940 | -1.443 |
H2S | Hydrogen sulfide | 2.231 | 3.631 | -1.400 |
H2S | Hydrogen sulfide | 2.232 | 3.631 | -1.399 |
CH3CH2CH2CN | Butanenitrile | 7.011 | 8.400 | -1.389 |
C4H4O | Furan | 5.852 | 7.230 | -1.378 |
AsH3 | Arsine | 4.123 | 5.468 | -1.345 |
CH3Cl | Methyl chloride | 3.073 | 4.416 | -1.343 |
C6H12 | hex-1-ene | 10.308 | 11.650 | -1.342 |
CH3Cl | Methyl chloride | 3.074 | 4.416 | -1.342 |
CHCCH2CH3 | 1-Butyne | 6.087 | 7.410 | -1.323 |
C6H6 | Benzene | 8.652 | 9.959 | -1.307 |
SeF6 | Selenium hexafluoride | 4.023 | 5.320 | -1.297 |
O3 | Ozone | 1.794 | 3.079 | -1.285 |
C5H10O | 3-Pentanone | 8.647 | 9.930 | -1.283 |
NH2CH2CH2CH3 | 1-Propanamine | 6.430 | 7.700 | -1.270 |
C3H4N2 | 1H-Imidazole | 5.824 | 7.090 | -1.266 |
CH2CHCHO | Acrolein | 5.130 | 6.379 | -1.250 |
CH3SOCH3 | Dimethyl sulfoxide | 6.729 | 7.969 | -1.240 |
C5H8O | Cyclopentanone | 8.014 | 9.250 | -1.236 |
CH3CCH | propyne | 4.318 | 5.550 | -1.232 |
HCl | Hydrogen chloride | 1.289 | 2.515 | -1.226 |
CH2CO | Ketene | 3.189 | 4.400 | -1.211 |
C4H10O | Methyl propyl ether | 7.664 | 8.860 | -1.196 |
CF3CHF2 | pentafluoroethane | 3.439 | 4.623 | -1.184 |
CH3SH | Methanethiol | 4.036 | 5.186 | -1.151 |
CH3SH | Methanethiol | 4.038 | 5.186 | -1.149 |
Si2H6 | disilane | 8.293 | 9.410 | -1.117 |
SO2 | Sulfur dioxide | 2.771 | 3.882 | -1.111 |
CH2CHCHO | Acrolein | 5.271 | 6.379 | -1.108 |
SF6 | Sulfur Hexafluoride | 3.394 | 4.490 | -1.096 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.961 | 8.049 | -1.089 |
C2H2 | Acetylene | 2.401 | 3.487 | -1.086 |
N2H4 | Hydrazine | 2.396 | 3.460 | -1.064 |
C2N2 | Cyanogen | 3.954 | 5.015 | -1.061 |
CH3NO2 | Methane, nitro- | 3.745 | 4.800 | -1.055 |
C4H8O2 | Ethyl acetate | 7.572 | 8.620 | -1.048 |
CH2CHCH2CH3 | 1-Butene | 6.797 | 7.830 | -1.034 |
NO2 | Nitrogen dioxide | 1.879 | 2.910 | -1.031 |
NO2 | Nitrogen dioxide | 1.879 | 2.910 | -1.031 |
HCOOC2H5 | Ethyl formate | 5.873 | 6.880 | -1.007 |
CH3CH2CHO | Propanal | 5.349 | 6.350 | -1.001 |
C4H10O | Ethoxy ethane | 7.733 | 8.730 | -0.996 |
C4H2 | Diacetylene | 5.819 | 6.811 | -0.992 |
SO3 | Sulfur trioxide | 3.319 | 4.297 | -0.979 |
C2H4 | Ethylene | 3.209 | 4.188 | -0.978 |
NF3 | Nitrogen trifluoride | 1.840 | 2.810 | -0.969 |
C2H5CN | ethyl cyanide | 5.271 | 6.240 | -0.969 |
CH2CHCH3 | Propene | 5.032 | 5.990 | -0.958 |
CH3CH2CH2CH3 | Butane | 7.063 | 8.020 | -0.957 |
C3H6O3 | 1,3,5-Trioxane | 6.064 | 7.020 | -0.955 |
CH3OCH3 | Dimethyl ether | 4.211 | 5.160 | -0.948 |
C3H6 | Cyclopropane | 4.694 | 5.640 | -0.946 |
CH3CH2OH | Ethanol | 4.174 | 5.112 | -0.938 |
N2O | Nitrous oxide | 2.062 | 2.998 | -0.936 |
N2O | Nitrous oxide | 2.062 | 2.998 | -0.936 |
GeF4 | Germanium tetrafluoride | 3.124 | 4.050 | -0.926 |
C3F6 | hexafluoropropene | 4.915 | 5.838 | -0.923 |
CH3COCH3 | Acetone | 5.359 | 6.270 | -0.911 |
C2H4O | Ethylene oxide | 3.536 | 4.431 | -0.895 |
CHF3 | Methane, trifluoro- | 1.910 | 2.801 | -0.890 |
C3H7OH | 1-Propanol | 5.835 | 6.670 | -0.835 |
CH2F2 | Methane, difluoro- | 1.926 | 2.761 | -0.835 |
HCOOH | Formic acid | 2.486 | 3.319 | -0.833 |
HCOOH | Formic acid | 2.486 | 3.319 | -0.833 |
CH2CCH2 | allene | 4.857 | 5.690 | -0.833 |
SiH4 | Silane | 3.970 | 4.777 | -0.808 |
SiH4 | Silane | 3.973 | 4.777 | -0.804 |
HCOOH | Formic acid | 2.533 | 3.319 | -0.786 |
PH3 | Phosphine | 3.462 | 4.237 | -0.775 |
PH3 | Phosphine | 3.462 | 4.237 | -0.774 |
H2CO | Formaldehyde | 2.015 | 2.770 | -0.755 |
NH3 | Ammonia | 1.350 | 2.103 | -0.753 |
NH3 | Ammonia | 1.350 | 2.103 | -0.753 |
CH3OH | Methyl alcohol | 2.458 | 3.210 | -0.751 |
CH3OH | Methyl alcohol | 2.459 | 3.210 | -0.751 |
HCN | Hydrogen cyanide | 1.852 | 2.593 | -0.742 |
HCN | Hydrogen cyanide | 1.852 | 2.593 | -0.742 |
CH3NH2 | methyl amine | 3.021 | 3.754 | -0.733 |
CH3NH2 | methyl amine | 3.021 | 3.754 | -0.733 |
PF5 | Phosphorus pentafluoride | 2.934 | 3.650 | -0.716 |
CH3CN | Acetonitrile | 3.578 | 4.280 | -0.702 |
H2O | Water | 0.812 | 1.501 | -0.689 |
H2O | Water | 0.813 | 1.501 | -0.689 |
CO2 | Carbon dioxide | 1.833 | 2.507 | -0.674 |
O2 | Oxygen diatomic | 0.924 | 1.562 | -0.637 |
O2 | Oxygen diatomic | 0.925 | 1.562 | -0.637 |
NO | Nitric oxide | 1.063 | 1.698 | -0.635 |
CH3F | Methyl fluoride | 1.952 | 2.540 | -0.587 |
CH3F | Methyl fluoride | 1.953 | 2.540 | -0.587 |
C3H8 | Propane | 5.364 | 5.921 | -0.557 |
C3H8 | Propane | 5.365 | 5.921 | -0.557 |
C2H6 | Ethane | 3.671 | 4.226 | -0.555 |
C2H6 | Ethane | 3.671 | 4.226 | -0.555 |
B2H6 | Diborane | 4.568 | 5.115 | -0.547 |
B2H6 | Diborane | 4.570 | 5.115 | -0.545 |
F2 | Fluorine diatomic | 0.626 | 1.160 | -0.535 |
CH3CHO | Acetaldehyde | 3.745 | 4.278 | -0.534 |
CO | Carbon monoxide | 1.449 | 1.953 | -0.504 |
N2 | Nitrogen diatomic | 1.231 | 1.710 | -0.479 |
N2 | Nitrogen diatomic | 1.231 | 1.710 | -0.479 |
CH4 | Methane | 1.985 | 2.448 | -0.463 |
CH4 | Methane | 1.986 | 2.448 | -0.462 |
H2 | Hydrogen diatomic | 0.349 | 0.787 | -0.438 |
HF | Hydrogen fluoride | 0.382 | 0.800 | -0.418 |
GeH4 | Germane | 4.383 | 4.770 | -0.387 |
GeH4 | Germane | 4.385 | 4.770 | -0.385 |
Ne | Neon atom | 0.073 | 0.381 | -0.308 |
N2 | Nitrogen diatomic | 1.484 | 1.710 | -0.226 |
H2+ | Hydrogen cation | 0.341 | 0.469 | -0.129 |
C10H8 | Azulene | 17.004 | 15.520 | 1.484 |
CaO | Calcium monoxide | 7.235 | 2.841 | 4.395 |