III.G.11. |
Comparison of polarizabilities for TPSSh/TZVP
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.105 | ||
NaLi | lithium sodium | 28.117 | 39.999 | -11.882 |
SiH3Cl | chlorosilane | 4.980 | 9.113 | -4.133 |
ClF3 | Chlorine trifluoride | 3.430 | 7.483 | -4.053 |
ClF3 | Chlorine trifluoride | 4.020 | 7.483 | -3.464 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.717 | 17.886 | -3.169 |
AsCl3 | Arsenous trichloride | 8.726 | 11.370 | -2.645 |
CSe2 | Carbon diselenide | 8.880 | 11.269 | -2.389 |
BCl3 | Borane, trichloro- | 6.486 | 8.700 | -2.214 |
CS2 | Carbon disulfide | 6.601 | 8.749 | -2.147 |
Br2 | Bromine diatomic | 4.401 | 6.431 | -2.030 |
CH2Br2 | dibromomethane | 6.653 | 8.680 | -2.027 |
Cl2 | Chlorine diatomic | 2.694 | 4.610 | -1.916 |
CCl4 | Carbon tetrachloride | 8.101 | 10.002 | -1.902 |
CH2Cl2 | Methylene chloride | 4.775 | 6.659 | -1.884 |
As4 | Arsenic tetramer | 15.472 | 17.293 | -1.821 |
HCCCl | Chloroacetylene | 4.279 | 6.070 | -1.791 |
P | Phosphorus atom | 1.885 | 3.630 | -1.745 |
CHCl3 | Chloroform | 6.412 | 8.129 | -1.717 |
H2Se | Hydrogen selenide | 3.077 | 4.770 | -1.693 |
HBr | hydrogen bromide | 2.047 | 3.616 | -1.569 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.856 | 8.401 | -1.544 |
CH3Br | methyl bromide | 4.126 | 5.610 | -1.484 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.607 | 8.000 | -1.394 |
BrCN | Cyanogen bromide | 4.442 | 5.824 | -1.381 |
H2S | Hydrogen sulfide | 2.312 | 3.631 | -1.318 |
H2S | Hydrogen sulfide | 2.313 | 3.631 | -1.317 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.301 | 15.610 | -1.309 |
CH3SCH3 | Dimethyl sulfide | 6.258 | 7.550 | -1.292 |
CF2Cl2 | difluorodichloromethane | 5.099 | 6.370 | -1.271 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.234 | 6.499 | -1.266 |
C2H4S | Thiirane | 5.669 | 6.910 | -1.240 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.261 | 6.499 | -1.238 |
AsH3 | Arsine | 4.265 | 5.468 | -1.203 |
HCl | Hydrogen chloride | 1.346 | 2.515 | -1.169 |
CH3CH2SH | ethanethiol | 6.224 | 7.380 | -1.155 |
CH3Cl | Methyl chloride | 3.282 | 4.416 | -1.134 |
CH3Cl | Methyl chloride | 3.283 | 4.416 | -1.133 |
CF3Br | Bromotrifluoromethane | 4.536 | 5.650 | -1.114 |
Si2H6 | disilane | 8.296 | 9.410 | -1.113 |
OCS | Carbonyl sulfide | 3.984 | 5.090 | -1.106 |
C2H5Br | Ethyl bromide | 6.182 | 7.280 | -1.098 |
CH3CH2SH | ethanethiol | 6.292 | 7.380 | -1.088 |
CH2ClCH2OH | 2-Chloroethanol | 5.805 | 6.880 | -1.076 |
CF3Cl | Methane, chlorotrifluoro- | 3.645 | 4.650 | -1.005 |
C2H6O2S | Dimethyl sulfone | 7.458 | 8.401 | -0.943 |
CH3CH2CH2CN | Butanenitrile | 7.486 | 8.400 | -0.914 |
CH3SH | Methanethiol | 4.288 | 5.186 | -0.898 |
CH3SH | Methanethiol | 4.290 | 5.186 | -0.896 |
CH3CCH | propyne | 4.662 | 5.550 | -0.888 |
O3 | Ozone | 2.199 | 3.079 | -0.880 |
N2O4 | Dinitrogen tetroxide | 5.615 | 6.495 | -0.880 |
CHCCH2CH3 | 1-Butyne | 6.544 | 7.410 | -0.866 |
SiH4 | Silane | 3.918 | 4.777 | -0.859 |
SiH4 | Silane | 3.921 | 4.777 | -0.857 |
C6H5CHO | benzaldehyde | 11.967 | 12.800 | -0.833 |
C2H2 | Acetylene | 2.672 | 3.487 | -0.815 |
CH3SOCH3 | Dimethyl sulfoxide | 7.157 | 7.969 | -0.812 |
C9H20 | Nonane | 16.558 | 17.370 | -0.812 |
CH2CO | Ketene | 3.603 | 4.400 | -0.797 |
NH2CH2CH2CH3 | 1-Propanamine | 6.912 | 7.700 | -0.788 |
N2H4 | Hydrazine | 2.705 | 3.460 | -0.755 |
CH2CHCHO | Acrolein | 5.625 | 6.379 | -0.754 |
SeF6 | Selenium hexafluoride | 4.574 | 5.320 | -0.746 |
SO2 | Sulfur dioxide | 3.138 | 3.882 | -0.744 |
C4H4O | Furan | 6.496 | 7.230 | -0.734 |
C4H10O | Methyl propyl ether | 8.131 | 8.860 | -0.729 |
C2N2 | Cyanogen | 4.288 | 5.015 | -0.727 |
PH3 | Phosphine | 3.517 | 4.237 | -0.719 |
PH3 | Phosphine | 3.518 | 4.237 | -0.719 |
C4H5N | Pyrrole | 7.223 | 7.940 | -0.716 |
C5H8O | Cyclopentanone | 8.537 | 9.250 | -0.713 |
C10H22 | Decane | 18.401 | 19.100 | -0.698 |
C5H10O | 3-Pentanone | 9.251 | 9.930 | -0.679 |
C10H8 | naphthalene | 16.729 | 17.400 | -0.671 |
C6H12 | hex-1-ene | 10.986 | 11.650 | -0.664 |
NO2 | Nitrogen dioxide | 2.256 | 2.910 | -0.654 |
NO2 | Nitrogen dioxide | 2.256 | 2.910 | -0.654 |
CH3OCH3 | Dimethyl ether | 4.510 | 5.160 | -0.650 |
C6H4Cl2 | 1,3-dichlorobenzene | 13.085 | 13.729 | -0.645 |
GeF4 | Germanium tetrafluoride | 3.418 | 4.050 | -0.632 |
C2H4 | Ethylene | 3.559 | 4.188 | -0.629 |
SF6 | Sulfur Hexafluoride | 3.866 | 4.490 | -0.624 |
CH3CH2OH | Ethanol | 4.496 | 5.112 | -0.617 |
N2O | Nitrous oxide | 2.394 | 2.998 | -0.604 |
N2O | Nitrous oxide | 2.394 | 2.998 | -0.604 |
CF3CHF2 | pentafluoroethane | 4.020 | 4.623 | -0.603 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.457 | 8.049 | -0.593 |
NH3 | Ammonia | 1.515 | 2.103 | -0.588 |
NH3 | Ammonia | 1.515 | 2.103 | -0.588 |
B2H6 | Diborane | 4.528 | 5.115 | -0.587 |
B2H6 | Diborane | 4.530 | 5.115 | -0.585 |
CH2F2 | Methane, difluoro- | 2.178 | 2.761 | -0.583 |
C2H4O | Ethylene oxide | 3.853 | 4.431 | -0.577 |
C2H5CN | ethyl cyanide | 5.663 | 6.240 | -0.577 |
C3H4N2 | 1H-Imidazole | 6.514 | 7.090 | -0.576 |
CH2CHCHO | Acrolein | 5.805 | 6.379 | -0.574 |
C6H6 | Benzene | 9.399 | 9.959 | -0.560 |
CH3CH2CHO | Propanal | 5.794 | 6.350 | -0.555 |
CH3NO2 | Methane, nitro- | 4.245 | 4.800 | -0.555 |
NF3 | Nitrogen trifluoride | 2.255 | 2.810 | -0.555 |
SO3 | Sulfur trioxide | 3.746 | 4.297 | -0.551 |
HCN | Hydrogen cyanide | 2.043 | 2.593 | -0.550 |
HCN | Hydrogen cyanide | 2.043 | 2.593 | -0.550 |
CHF3 | Methane, trifluoro- | 2.255 | 2.801 | -0.546 |
H2CO | Formaldehyde | 2.225 | 2.770 | -0.545 |
C4H2 | Diacetylene | 6.266 | 6.811 | -0.544 |
H2O | Water | 0.963 | 1.501 | -0.538 |
H2O | Water | 0.964 | 1.501 | -0.538 |
CH3OH | Methyl alcohol | 2.680 | 3.210 | -0.530 |
CH3CH2CH2CH3 | Butane | 7.495 | 8.020 | -0.525 |
C3H6 | Cyclopropane | 5.121 | 5.640 | -0.519 |
CH2CHCH3 | Propene | 5.477 | 5.990 | -0.512 |
C4H10O | Ethoxy ethane | 8.218 | 8.730 | -0.511 |
CH2CHCH2CH3 | 1-Butene | 7.323 | 7.830 | -0.507 |
HCOOC2H5 | Ethyl formate | 6.382 | 6.880 | -0.498 |
HCOOH | Formic acid | 2.841 | 3.319 | -0.478 |
HCOOH | Formic acid | 2.842 | 3.319 | -0.478 |
CH3NH2 | methyl amine | 3.279 | 3.754 | -0.474 |
CH3NH2 | methyl amine | 3.279 | 3.754 | -0.474 |
C4H8O2 | Ethyl acetate | 8.151 | 8.620 | -0.469 |
CH3COCH3 | Acetone | 5.807 | 6.270 | -0.463 |
C3H7OH | 1-Propanol | 6.241 | 6.670 | -0.428 |
HCOOH | Formic acid | 2.899 | 3.319 | -0.420 |
CO2 | Carbon dioxide | 2.090 | 2.507 | -0.418 |
CH3F | Methyl fluoride | 2.124 | 2.540 | -0.416 |
CH3F | Methyl fluoride | 2.125 | 2.540 | -0.415 |
O2 | Oxygen diatomic | 1.148 | 1.562 | -0.414 |
O2 | Oxygen diatomic | 1.149 | 1.562 | -0.413 |
NO | Nitric oxide | 1.285 | 1.698 | -0.413 |
CH3CN | Acetonitrile | 3.879 | 4.280 | -0.401 |
PF5 | Phosphorus pentafluoride | 3.274 | 3.650 | -0.376 |
C3H6O3 | 1,3,5-Trioxane | 6.652 | 7.020 | -0.368 |
CH2CCH2 | allene | 5.333 | 5.690 | -0.357 |
F2 | Fluorine diatomic | 0.809 | 1.160 | -0.351 |
H2 | Hydrogen diatomic | 0.437 | 0.787 | -0.351 |
CH4 | Methane | 2.121 | 2.448 | -0.327 |
CH4 | Methane | 2.121 | 2.448 | -0.327 |
C2H6 | Ethane | 3.905 | 4.226 | -0.321 |
C2H6 | Ethane | 3.906 | 4.226 | -0.321 |
HF | Hydrogen fluoride | 0.482 | 0.800 | -0.319 |
CO | Carbon monoxide | 1.672 | 1.953 | -0.281 |
N2 | Nitrogen diatomic | 1.440 | 1.710 | -0.270 |
N2 | Nitrogen diatomic | 1.440 | 1.710 | -0.270 |
Ne | Neon atom | 0.131 | 0.381 | -0.250 |
GeH4 | Germane | 4.554 | 4.770 | -0.216 |
C3H8 | Propane | 5.705 | 5.921 | -0.216 |
C3H8 | Propane | 5.706 | 5.921 | -0.216 |
GeH4 | Germane | 4.555 | 4.770 | -0.215 |
CH3CHO | Acetaldehyde | 4.076 | 4.278 | -0.202 |
C3F6 | hexafluoropropene | 5.695 | 5.838 | -0.143 |
H2+ | Hydrogen cation | 0.334 | 0.469 | -0.136 |
N2 | Nitrogen diatomic | 1.755 | 1.710 | 0.045 |
C60 | Buckminsterfullerene | 79.093 | 79.000 | 0.093 |
K | Potassium atom | 45.482 | 43.400 | 2.082 |
C10H8 | Azulene | 18.295 | 15.520 | 2.775 |
CaO | Calcium monoxide | 12.734 | 2.841 | 9.893 |