III.G.11. |
Comparison of polarizabilities for SVWN/cc-pVDZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.659 | ||
NaLi | lithium sodium | 31.368 | 39.999 | -8.631 |
C60 | Buckminsterfullerene | 72.551 | 79.000 | -6.449 |
ClF3 | Chlorine trifluoride | 2.878 | 7.483 | -4.606 |
ClF3 | Chlorine trifluoride | 3.312 | 7.483 | -4.171 |
CH3CHClCH2CH3 | Butane, 2-chloro- | 8.547 | 12.499 | -3.952 |
SiH3Cl | chlorosilane | 5.226 | 9.113 | -3.887 |
PBr3 | Phosphorus tribromide | 10.638 | 14.380 | -3.742 |
CHBr3 | bromoform | 8.341 | 11.840 | -3.499 |
CSe2 | Carbon diselenide | 7.816 | 11.269 | -3.454 |
C6H5Br | bromobenzene | 11.256 | 14.700 | -3.444 |
AsCl3 | Arsenous trichloride | 8.416 | 11.370 | -2.955 |
As4 | Arsenic tetramer | 14.500 | 17.293 | -2.794 |
CS2 | Carbon disulfide | 5.959 | 8.749 | -2.790 |
CS2 | Carbon disulfide | 5.959 | 8.749 | -2.790 |
CH2ClCH2CH2CH3 | Butane, 1-chloro- | 8.530 | 11.301 | -2.770 |
C16H10 | Pyrene | 26.958 | 29.720 | -2.762 |
CH2Br2 | dibromomethane | 5.947 | 8.680 | -2.733 |
CH2Br2 | dibromomethane | 5.948 | 8.680 | -2.732 |
BBr3 | Boron tribromide | 8.684 | 11.351 | -2.667 |
Cl2CS | Thiophosgene | 6.957 | 9.573 | -2.616 |
BCl3 | Borane, trichloro- | 6.091 | 8.700 | -2.609 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 7.691 | 10.260 | -2.570 |
CCl4 | Carbon tetrachloride | 7.454 | 10.002 | -2.548 |
CCl4 | Carbon tetrachloride | 7.455 | 10.002 | -2.547 |
CCl3CHO | trichloroacetaldehyde | 8.067 | 10.500 | -2.434 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.478 | 17.886 | -2.408 |
Br2 | Bromine diatomic | 4.050 | 6.431 | -2.381 |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 7.816 | 10.120 | -2.303 |
CFCl3 | Trichloromonofluoromethane | 5.958 | 8.249 | -2.292 |
CH2Cl2 | Methylene chloride | 4.427 | 6.659 | -2.233 |
CH2Cl2 | Methylene chloride | 4.428 | 6.659 | -2.231 |
CHCl3 | Chloroform | 5.914 | 8.129 | -2.215 |
CHCl3 | Chloroform | 5.914 | 8.129 | -2.215 |
CH2CHCHCH2 | 1,3-Butadiene | 6.672 | 8.881 | -2.209 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.216 | 8.401 | -2.185 |
C14H10 | Anthracene | 24.523 | 26.700 | -2.177 |
CHClCCl2 | Trichloroethylene | 7.623 | 9.751 | -2.128 |
HCCCl | Chloroacetylene | 3.962 | 6.070 | -2.108 |
CHFCl2 | fluorodichloromethane | 4.525 | 6.611 | -2.086 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5.974 | 8.030 | -2.056 |
CCl2O | Phosgene | 4.754 | 6.790 | -2.036 |
C5H12O | 1-Pentanol | 9.559 | 11.581 | -2.021 |
Cl2 | Chlorine diatomic | 2.597 | 4.610 | -2.013 |
CH3CHBrCH3 | i-propyl bromide | 7.589 | 9.600 | -2.011 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 6.224 | 8.150 | -1.926 |
BrCN | Cyanogen bromide | 3.931 | 5.824 | -1.893 |
CF2Cl2 | difluorodichloromethane | 4.501 | 6.370 | -1.870 |
CF2Cl2 | difluorodichloromethane | 4.501 | 6.370 | -1.870 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.153 | 8.000 | -1.847 |
CH3Br | methyl bromide | 3.766 | 5.610 | -1.844 |
CH3Br | methyl bromide | 3.766 | 5.610 | -1.844 |
H2Se | Hydrogen selenide | 2.935 | 4.770 | -1.835 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 6.336 | 8.161 | -1.824 |
CF3Br | Bromotrifluoromethane | 3.863 | 5.650 | -1.787 |
CF3Br | Bromotrifluoromethane | 3.863 | 5.650 | -1.787 |
C2H3Cl | Ethene, chloro- | 4.633 | 6.410 | -1.778 |
P | Phosphorus atom | 1.868 | 3.630 | -1.762 |
CH2CCl2 | Ethene, 1,1-dichloro- | 6.076 | 7.830 | -1.755 |
CH2CHCHCH2 | 1,3-Butadiene | 7.157 | 8.881 | -1.723 |
C2H4S | Thiirane | 5.207 | 6.910 | -1.703 |
HBr | hydrogen bromide | 1.924 | 3.616 | -1.691 |
C10H8 | naphthalene | 15.729 | 17.400 | -1.671 |
C10H8 | naphthalene | 15.730 | 17.400 | -1.670 |
C10H8 | naphthalene | 15.730 | 17.400 | -1.670 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.337 | 8.000 | -1.664 |
(CH3)3CC(CH3)3 | tetramethylbutane | 13.947 | 15.610 | -1.662 |
CH3CH2Cl | Ethyl chloride | 4.958 | 6.590 | -1.632 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.890 | 6.499 | -1.609 |
C6H5CHO | benzaldehyde | 11.191 | 12.800 | -1.609 |
C6H5CHO | benzaldehyde | 11.191 | 12.800 | -1.609 |
C6H5OCH3 | Anisole | 11.517 | 13.100 | -1.583 |
CH3SCH3 | Dimethyl sulfide | 5.969 | 7.550 | -1.581 |
C2H5Br | Ethyl bromide | 5.700 | 7.280 | -1.580 |
C2H5Br | Ethyl bromide | 5.700 | 7.280 | -1.580 |
CH3SCH3 | Dimethyl sulfide | 5.970 | 7.550 | -1.580 |
BeH2 | beryllium dihydride | 2.761 | 4.340 | -1.579 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.172 | 13.729 | -1.558 |
C3F8 | perfluoropropane | 4.971 | 6.525 | -1.553 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.953 | 6.499 | -1.547 |
OCS | Carbonyl sulfide | 3.548 | 5.090 | -1.542 |
CH3CH2CH2Br | n-propyl bromide | 7.530 | 9.070 | -1.540 |
CF3Cl | Methane, chlorotrifluoro- | 3.126 | 4.650 | -1.524 |
CF3Cl | Methane, chlorotrifluoro- | 3.127 | 4.650 | -1.523 |
CH3CH2SH | ethanethiol | 5.907 | 7.380 | -1.472 |
CH3CH2SH | ethanethiol | 5.908 | 7.380 | -1.471 |
C5H5N | Pyridine | 8.026 | 9.493 | -1.468 |
C6H5Cl | chlorobenzene | 10.400 | 11.861 | -1.461 |
C6H5OH | phenol | 9.460 | 10.909 | -1.449 |
C6H4O2 | parabenzoquinone | 9.781 | 11.229 | -1.449 |
CH2ClCH2OH | 2-Chloroethanol | 5.437 | 6.880 | -1.444 |
C2H6O2S | Dimethyl sulfone | 6.969 | 8.401 | -1.431 |
C2H6O2S | Dimethyl sulfone | 6.970 | 8.401 | -1.431 |
CH3CH2SH | ethanethiol | 5.976 | 7.380 | -1.403 |
C6H5CHCH2 | Styrene | 13.011 | 14.409 | -1.399 |
C4H5N | Pyrrole | 6.551 | 7.940 | -1.389 |
C4H5N | Pyrrole | 6.551 | 7.940 | -1.389 |
C3H4N2 | 1H-Pyrazole | 5.844 | 7.230 | -1.386 |
H2S | Hydrogen sulfide | 2.274 | 3.631 | -1.356 |
H2S | Hydrogen sulfide | 2.274 | 3.631 | -1.356 |
O3 | Ozone | 1.738 | 3.079 | -1.342 |
C4H4O | Furan | 5.901 | 7.230 | -1.329 |
C4H4O | Furan | 5.901 | 7.230 | -1.329 |
CH3Cl | Methyl chloride | 3.093 | 4.416 | -1.323 |
CH3Cl | Methyl chloride | 3.093 | 4.416 | -1.323 |
CH3Cl | Methyl chloride | 3.093 | 4.416 | -1.323 |
SeF6 | Selenium hexafluoride | 4.013 | 5.320 | -1.307 |
C6H5NH2 | aniline | 10.291 | 11.581 | -1.290 |
C4H4S | Thiophene | 7.739 | 9.010 | -1.271 |
AsH3 | Arsine | 4.200 | 5.468 | -1.268 |
CHF2Cl | difluorochloromethane | 3.192 | 4.440 | -1.247 |
C2H8N2 | Ethylenediamine | 5.954 | 7.200 | -1.246 |
C2F6 | hexafluoroethane | 3.428 | 4.668 | -1.240 |
C6H6 | Benzene | 8.726 | 9.959 | -1.234 |
C6H6 | Benzene | 8.726 | 9.959 | -1.234 |
CH3CH2CH2CN | Butanenitrile | 7.169 | 8.400 | -1.231 |
C6H5NO2 | Nitrobenzene | 11.042 | 12.259 | -1.217 |
HCl | Hydrogen chloride | 1.303 | 2.515 | -1.212 |
HCl | Hydrogen chloride | 1.303 | 2.515 | -1.212 |
C3H4N2 | 1H-Imidazole | 5.887 | 7.090 | -1.203 |
C3H4N2 | 1H-Imidazole | 5.887 | 7.090 | -1.203 |
CH2CO | Ketene | 3.217 | 4.400 | -1.183 |
CHCCH2CH3 | 1-Butyne | 6.235 | 7.410 | -1.175 |
C6H15N | triethylamine | 12.217 | 13.380 | -1.163 |
CH2CHCHO | Acrolein | 5.220 | 6.379 | -1.159 |
CF3CHF2 | pentafluoroethane | 3.474 | 4.623 | -1.150 |
C6H12 | Cyclohexane | 9.857 | 11.000 | -1.142 |
SF6 | Sulfur Hexafluoride | 3.357 | 4.490 | -1.133 |
CH3SOCH3 | Dimethyl sulfoxide | 6.842 | 7.969 | -1.127 |
C9H20 | Nonane | 16.249 | 17.370 | -1.121 |
CH3CCH | propyne | 4.430 | 5.550 | -1.120 |
CH3CCH | propyne | 4.430 | 5.550 | -1.120 |
SO2 | Sulfur dioxide | 2.763 | 3.882 | -1.119 |
SO2 | Sulfur dioxide | 2.763 | 3.882 | -1.119 |
CH3SH | Methanethiol | 4.079 | 5.186 | -1.108 |
CH3SH | Methanethiol | 4.079 | 5.186 | -1.108 |
CH3SH | Methanethiol | 4.080 | 5.186 | -1.107 |
C6H5CH3 | toluene | 10.763 | 11.861 | -1.098 |
N2H4 | Hydrazine | 2.381 | 3.460 | -1.079 |
N2H4 | Hydrazine | 2.381 | 3.460 | -1.079 |
N2H4 | Hydrazine | 2.381 | 3.460 | -1.079 |
NH2CH2CH2CH3 | 1-Propanamine | 6.622 | 7.700 | -1.078 |
CH3CH2COOH | Propanoic Acid | 5.886 | 6.960 | -1.074 |
C2H2 | Acetylene | 2.420 | 3.487 | -1.066 |
C2H2 | Acetylene | 2.421 | 3.487 | -1.066 |
C2H2 | Acetylene | 2.421 | 3.487 | -1.066 |
NO2 | Nitrogen dioxide | 1.844 | 2.910 | -1.066 |
NO2 | Nitrogen dioxide | 1.844 | 2.910 | -1.066 |
C6H12 | hex-1-ene | 10.589 | 11.650 | -1.062 |
CH3CH(NH2)CH3 | 2-Propanamine | 6.708 | 7.769 | -1.061 |
C6H10O | cyclohexanone | 10.000 | 11.061 | -1.061 |
C5H8O | Cyclopentanone | 8.192 | 9.250 | -1.057 |
C2N2 | Cyanogen | 3.964 | 5.015 | -1.051 |
C5H10O | 3-Pentanone | 8.884 | 9.930 | -1.046 |
C10H22 | Decane | 18.071 | 19.100 | -1.029 |
CH3NO2 | Methane, nitro- | 3.780 | 4.800 | -1.020 |
CH3NO2 | Methane, nitro- | 3.782 | 4.800 | -1.018 |
CH2CHCHO | Acrolein | 5.363 | 6.379 | -1.017 |
CH2CHCHO | Acrolein | 5.363 | 6.379 | -1.016 |
NF3 | Nitrogen trifluoride | 1.795 | 2.810 | -1.015 |
CH3COCH2CH3 | 2-Butanone | 7.189 | 8.190 | -1.001 |
F2SO | Thionyl Fluoride | 2.940 | 3.927 | -0.987 |
CH2CHCH2CH2CH3 | 1-pentene | 8.669 | 9.650 | -0.980 |
SO3 | Sulfur trioxide | 3.321 | 4.297 | -0.976 |
C5H10O | 2-Pentanone | 8.968 | 9.930 | -0.962 |
CH3COOH | Acetic acid | 4.193 | 5.149 | -0.956 |
C6H12 | Cyclohexane | 10.044 | 11.000 | -0.956 |
C3H8O3 | 1,2,3-Propanetriol | 6.906 | 7.860 | -0.954 |
C2H6O2 | 1,2-Ethanediol | 4.756 | 5.710 | -0.954 |
C5H10 | Cyclopentane | 8.218 | 9.170 | -0.952 |
CH3CH2NH2 | Ethylamine | 4.927 | 5.870 | -0.943 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.109 | 8.049 | -0.941 |
N2O | Nitrous oxide | 2.058 | 2.998 | -0.940 |
N2O | Nitrous oxide | 2.058 | 2.998 | -0.940 |
CF4 | Carbon tetrafluoride | 1.889 | 2.824 | -0.936 |
C2H4 | Ethylene | 3.255 | 4.188 | -0.933 |
C2H4 | Ethylene | 3.255 | 4.188 | -0.933 |
C2H4 | Ethylene | 3.255 | 4.188 | -0.933 |
C2H4 | Ethylene | 3.255 | 4.188 | -0.932 |
C4H10O | Methyl propyl ether | 7.930 | 8.860 | -0.930 |
C3H7NO | dimethylformamide | 6.893 | 7.809 | -0.917 |
C3H7NO | dimethylformamide | 6.893 | 7.809 | -0.917 |
C3F6 | hexafluoropropene | 4.925 | 5.838 | -0.914 |
C3H5Cl | 1-Propene, 3-chloro- | 6.495 | 7.400 | -0.905 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 6.975 | 7.880 | -0.905 |
C4H2 | Diacetylene | 5.914 | 6.811 | -0.897 |
CHOCH2CH2CH3 | Butanal | 7.286 | 8.180 | -0.894 |
C3H7ONO | Propyl nitrite | 7.615 | 8.500 | -0.885 |
C3H6 | Cyclopropane | 4.760 | 5.640 | -0.880 |
C3H6 | Cyclopropane | 4.762 | 5.640 | -0.878 |
C3H6 | Cyclopropane | 4.762 | 5.640 | -0.878 |
CH2CHCH2CH2CH3 | 1-pentene | 8.773 | 9.650 | -0.877 |
C2H5CN | ethyl cyanide | 5.369 | 6.240 | -0.871 |
CH3CONH2 | Acetamide | 4.802 | 5.670 | -0.867 |
CH2CHCH2CH3 | 1-Butene | 6.964 | 7.830 | -0.866 |
CH2CHCH2CH3 | 1-Butene | 6.964 | 7.830 | -0.866 |
CHONH2 | formamide | 3.215 | 4.080 | -0.865 |
CHONH2 | formamide | 3.215 | 4.080 | -0.864 |
CHONH2 | formamide | 3.215 | 4.080 | -0.864 |
GeF4 | Germanium tetrafluoride | 3.186 | 4.050 | -0.863 |
CH3COOCH3 | methyl acetate | 5.957 | 6.811 | -0.854 |
C4H8O2 | Ethyl acetate | 7.767 | 8.620 | -0.853 |
CHF3 | Methane, trifluoro- | 1.951 | 2.801 | -0.849 |
CHF3 | Methane, trifluoro- | 1.952 | 2.801 | -0.849 |
HCOOC2H5 | Ethyl formate | 6.035 | 6.880 | -0.845 |
CH2CHCH3 | Propene | 5.154 | 5.990 | -0.835 |
CH2CHCH3 | Propene | 5.155 | 5.990 | -0.835 |
CH2CHCH3 | Propene | 5.155 | 5.990 | -0.835 |
C5H12 | Pentane | 9.045 | 9.879 | -0.834 |
CH3OCHO | methyl formate | 4.222 | 5.050 | -0.829 |
CH3CH2CHO | Propanal | 5.524 | 6.350 | -0.825 |
CH3CH2CHO | Propanal | 5.525 | 6.350 | -0.825 |
C2H4O | Ethylene oxide | 3.612 | 4.431 | -0.819 |
C2H4O | Ethylene oxide | 3.612 | 4.431 | -0.818 |
C2H5SC2H5 | Diethyl sulfide | 9.741 | 10.549 | -0.809 |
C6H5CN | phenyl cyanide | 11.175 | 11.981 | -0.806 |
C8H18 | Octane | 14.434 | 15.239 | -0.806 |
CH3CH2OH | Ethanol | 4.310 | 5.112 | -0.803 |
CH3CH2OH | Ethanol | 4.310 | 5.112 | -0.802 |
C6H14 | Hexane | 10.831 | 11.630 | -0.799 |
CH3CH2CH2CH3 | Butane | 7.223 | 8.020 | -0.797 |
C3H7OC3H7 | di-n-propyl ether | 11.431 | 12.219 | -0.788 |
C4H10O | 1-Butanol | 7.787 | 8.570 | -0.783 |
CH3OCH3 | Dimethyl ether | 4.385 | 5.160 | -0.775 |
CH3OCH3 | Dimethyl ether | 4.385 | 5.160 | -0.774 |
CH2F2 | Methane, difluoro- | 1.989 | 2.761 | -0.772 |
CH2F2 | Methane, difluoro- | 1.989 | 2.761 | -0.771 |
CH2CCH2 | allene | 4.921 | 5.690 | -0.769 |
CH3COCH3 | Acetone | 5.504 | 6.270 | -0.766 |
CH3COCH3 | Acetone | 5.505 | 6.270 | -0.765 |
C3H6O3 | 1,3,5-Trioxane | 6.257 | 7.020 | -0.763 |
C3H6O3 | 1,3,5-Trioxane | 6.258 | 7.020 | -0.761 |
HCOOH | Formic acid | 2.563 | 3.319 | -0.756 |
HCOOH | Formic acid | 2.564 | 3.319 | -0.756 |
HCOOH | Formic acid | 2.564 | 3.319 | -0.756 |
NH3 | Ammonia | 1.352 | 2.103 | -0.751 |
NH3 | Ammonia | 1.352 | 2.103 | -0.751 |
C7H16 | heptane | 12.627 | 13.371 | -0.743 |
CH3CH2CH2CH3 | Butane | 7.277 | 8.020 | -0.742 |
CH3CH2CH2CH3 | Butane | 7.279 | 8.020 | -0.741 |
HCN | Hydrogen cyanide | 1.858 | 2.593 | -0.735 |
HCN | Hydrogen cyanide | 1.858 | 2.593 | -0.735 |
HCN | Hydrogen cyanide | 1.858 | 2.593 | -0.735 |
CH3CH(CH3)CH3 | Isobutane | 7.284 | 8.009 | -0.725 |
CH3CH(CH3)CH3 | Isobutane | 7.284 | 8.009 | -0.725 |
C4H10O | Ethoxy ethane | 8.006 | 8.730 | -0.724 |
C4H10O | Ethoxy ethane | 8.006 | 8.730 | -0.723 |
HCOOH | Formic acid | 2.615 | 3.319 | -0.704 |
H2O | Water | 0.810 | 1.501 | -0.691 |
H2O | Water | 0.810 | 1.501 | -0.691 |
C3H7OC3H7 | di-n-propyl ether | 11.533 | 12.219 | -0.687 |
PF5 | Phosphorus pentafluoride | 2.969 | 3.650 | -0.681 |
CH3OH | Methyl alcohol | 2.531 | 3.210 | -0.678 |
CH3OH | Methyl alcohol | 2.532 | 3.210 | -0.678 |
CH3OH | Methyl alcohol | 2.532 | 3.210 | -0.678 |
H2CO | Formaldehyde | 2.092 | 2.770 | -0.678 |
H2CO | Formaldehyde | 2.092 | 2.770 | -0.678 |
H2CO | Formaldehyde | 2.092 | 2.770 | -0.677 |
O2 | Oxygen diatomic | 0.893 | 1.562 | -0.669 |
O2 | Oxygen diatomic | 0.893 | 1.562 | -0.669 |
CO2 | Carbon dioxide | 1.841 | 2.507 | -0.666 |
CO2 | Carbon dioxide | 1.841 | 2.507 | -0.666 |
CO2 | Carbon dioxide | 1.841 | 2.507 | -0.666 |
CO2 | Carbon dioxide | 1.841 | 2.507 | -0.666 |
C4H8O2 | 1,4-Dioxane | 7.767 | 8.430 | -0.664 |
CH3NH2 | methyl amine | 3.092 | 3.754 | -0.662 |
CH3NH2 | methyl amine | 3.092 | 3.754 | -0.662 |
CH3NH2 | methyl amine | 3.092 | 3.754 | -0.661 |
CH3NH2 | methyl amine | 3.092 | 3.754 | -0.661 |
PH3 | Phosphine | 3.577 | 4.237 | -0.659 |
BF3 | Borane, trifluoro- | 1.761 | 2.420 | -0.659 |
PH3 | Phosphine | 3.578 | 4.237 | -0.659 |
C3H7OH | 1-Propanol | 6.018 | 6.670 | -0.652 |
C6F6 | hexafluorobenzene | 8.933 | 9.580 | -0.647 |
C3H7OH | 1-Propanol | 6.028 | 6.670 | -0.642 |
Si2H6 | disilane | 8.773 | 9.410 | -0.637 |
CH3CN | Acetonitrile | 3.647 | 4.280 | -0.633 |
CH3CN | Acetonitrile | 3.647 | 4.280 | -0.632 |
C10H16 | adamantane | 15.331 | 15.930 | -0.599 |
CH3CHOHCH3 | Isopropyl alcohol | 6.077 | 6.670 | -0.593 |
F2 | Fluorine diatomic | 0.585 | 1.160 | -0.576 |
C2H6 | Ethane | 3.682 | 4.226 | -0.544 |
SiH4 | Silane | 4.245 | 4.777 | -0.533 |
SiH4 | Silane | 4.246 | 4.777 | -0.532 |
CH3F | Methyl fluoride | 2.020 | 2.540 | -0.520 |
CH3F | Methyl fluoride | 2.020 | 2.540 | -0.520 |
CO | Carbon monoxide | 1.461 | 1.953 | -0.492 |
C3H2N2 | Malononitrile | 5.298 | 5.790 | -0.491 |
N2 | Nitrogen diatomic | 1.232 | 1.710 | -0.478 |
N2 | Nitrogen diatomic | 1.232 | 1.710 | -0.478 |
N2 | Nitrogen diatomic | 1.232 | 1.710 | -0.478 |
CH3NHCH3 | Dimethylamine | 4.975 | 5.447 | -0.472 |
C2H6 | Ethane | 3.763 | 4.226 | -0.463 |
C2H6 | Ethane | 3.763 | 4.226 | -0.463 |
C2H6 | Ethane | 3.763 | 4.226 | -0.463 |
C2H6 | Ethane | 3.763 | 4.226 | -0.463 |
C24H12 | Coronene | 42.037 | 42.499 | -0.462 |
HF | Hydrogen fluoride | 0.379 | 0.800 | -0.421 |
C2H5F | fluoroethane | 3.747 | 4.164 | -0.417 |
CH4 | Methane | 2.038 | 2.448 | -0.410 |
CH4 | Methane | 2.038 | 2.448 | -0.410 |
CH4 | Methane | 2.038 | 2.448 | -0.410 |
CH4 | Methane | 2.038 | 2.448 | -0.410 |
C3H8 | Propane | 5.523 | 5.921 | -0.398 |
C3H8 | Propane | 5.524 | 5.921 | -0.398 |
C3H8 | Propane | 5.524 | 5.921 | -0.397 |
CH3CHO | Acetaldehyde | 3.884 | 4.278 | -0.394 |
CH3CHO | Acetaldehyde | 3.885 | 4.278 | -0.394 |
B2H6 | Diborane | 4.784 | 5.115 | -0.332 |
B2H6 | Diborane | 4.784 | 5.115 | -0.331 |
H2 | Hydrogen diatomic | 0.478 | 0.787 | -0.309 |
C12H10 | biphenyl | 19.383 | 19.640 | -0.258 |
N(CH3)3 | Trimethylamine | 6.842 | 7.076 | -0.234 |
GeH4 | Germane | 4.582 | 4.770 | -0.188 |
C5H8 | Spiropentane | 7.864 | 8.049 | -0.185 |
GeH4 | Germane | 4.586 | 4.770 | -0.184 |
H2+ | Hydrogen cation | 0.366 | 0.469 | -0.103 |
C5H12 | Butane, 2-methyl- | 8.998 | 8.770 | 0.228 |
C10H8 | Azulene | 17.042 | 15.520 | 1.522 |
CaO | Calcium monoxide | 6.957 | 2.841 | 4.116 |