III.G.11. |
Comparison of polarizabilities for PBEPBE/cc-pV(T+d)Z
species | name | calculated | experimental | difference |
---|---|---|---|---|
NaLi | lithium sodium | 33.052 | 39.999 | -6.948 |
ClF3 | Chlorine trifluoride | 3.437 | 7.483 | -4.046 |
ClF3 | Chlorine trifluoride | 3.937 | 7.483 | -3.547 |
Li | Lithium atom | 20.908 | 24.330 | -3.422 |
SiH3Cl | chlorosilane | 5.884 | 9.113 | -3.230 |
CS2 | Carbon disulfide | 7.040 | 8.749 | -1.708 |
BeH2 | beryllium dihydride | 2.922 | 4.340 | -1.418 |
Cl2CS | Thiophosgene | 8.297 | 9.573 | -1.276 |
Si | Silicon atom | 4.109 | 5.380 | -1.271 |
CH2Cl2 | Methylene chloride | 5.436 | 6.659 | -1.223 |
C5H12O | 1-Pentanol | 10.369 | 11.581 | -1.211 |
Na | Sodium atom | 22.930 | 24.110 | -1.180 |
Cl2 | Chlorine diatomic | 3.442 | 4.610 | -1.168 |
Cl2 | Chlorine diatomic | 3.442 | 4.610 | -1.168 |
CH2CHCHCH2 | 1,3-Butadiene | 7.831 | 8.881 | -1.049 |
S | Sulfur atom | 1.880 | 2.900 | -1.020 |
C2H4S | Thiirane | 5.933 | 6.910 | -0.977 |
N2O4 | Dinitrogen tetroxide | 5.543 | 6.495 | -0.952 |
O3 | Ozone | 2.134 | 3.079 | -0.945 |
Cl | Chlorine atom | 1.353 | 2.180 | -0.827 |
OCS | Carbonyl sulfide | 4.268 | 5.090 | -0.822 |
OCS | Carbonyl sulfide | 4.268 | 5.090 | -0.822 |
H2S | Hydrogen sulfide | 2.829 | 3.631 | -0.802 |
H2S | Hydrogen sulfide | 2.829 | 3.631 | -0.802 |
H2S | Hydrogen sulfide | 2.829 | 3.631 | -0.802 |
C2H6O2S | Dimethyl sulfone | 7.622 | 8.401 | -0.778 |
CF2Cl2 | difluorodichloromethane | 5.635 | 6.370 | -0.736 |
HCl | Hydrogen chloride | 1.818 | 2.515 | -0.696 |
HCl | Hydrogen chloride | 1.818 | 2.515 | -0.696 |
HCl | Hydrogen chloride | 1.819 | 2.515 | -0.696 |
CH3Cl | Methyl chloride | 3.738 | 4.416 | -0.678 |
CH3Cl | Methyl chloride | 3.738 | 4.416 | -0.678 |
CH3CH2SH | ethanethiol | 6.703 | 7.380 | -0.677 |
CH2CO | Ketene | 3.723 | 4.400 | -0.676 |
NO2 | Nitrogen dioxide | 2.242 | 2.910 | -0.669 |
C5H5N | Pyridine | 8.831 | 9.493 | -0.662 |
SO2 | Sulfur dioxide | 3.232 | 3.882 | -0.651 |
SO2 | Sulfur dioxide | 3.232 | 3.882 | -0.650 |
C3H4N2 | 1H-Pyrazole | 6.599 | 7.230 | -0.631 |
C4H4O | Furan | 6.616 | 7.230 | -0.613 |
C4H5N | Pyrrole | 7.327 | 7.940 | -0.613 |
C6H5CHO | benzaldehyde | 12.220 | 12.800 | -0.580 |
C2H2 | Acetylene | 2.917 | 3.487 | -0.570 |
CH3CCH | propyne | 4.984 | 5.550 | -0.566 |
N2O | Nitrous oxide | 2.436 | 2.998 | -0.562 |
N2H4 | Hydrazine | 2.902 | 3.460 | -0.558 |
C6H5OCH3 | Anisole | 12.557 | 13.100 | -0.543 |
C5H12 | Propane, 2,2-dimethyl- | 9.697 | 10.240 | -0.542 |
C2H4 | Ethylene | 3.659 | 4.188 | -0.529 |
SO3 | Sulfur trioxide | 3.768 | 4.297 | -0.529 |
C2H8N2 | Ethylenediamine | 6.680 | 7.200 | -0.521 |
NF3 | Nitrogen trifluoride | 2.291 | 2.810 | -0.519 |
C6H5OH | phenol | 10.396 | 10.909 | -0.514 |
F2SO | Thionyl Fluoride | 3.434 | 3.927 | -0.493 |
C2N2 | Cyanogen | 4.549 | 5.015 | -0.465 |
C6H12 | hex-1-ene | 11.191 | 11.650 | -0.459 |
CH3NO2 | Methane, nitro- | 4.345 | 4.800 | -0.455 |
CH3CH(NH2)CH3 | 2-Propanamine | 7.322 | 7.769 | -0.448 |
C3H4N2 | 1H-Imidazole | 6.647 | 7.090 | -0.443 |
C6H6 | Benzene | 9.530 | 9.959 | -0.430 |
C10H8 | naphthalene | 16.973 | 17.400 | -0.427 |
O2 | Oxygen diatomic | 1.137 | 1.562 | -0.425 |
CH3SH | Methanethiol | 4.765 | 5.186 | -0.422 |
C3H8O2 | Methane, dimethoxy- | 7.280 | 7.700 | -0.420 |
C2H4O | Ethylene oxide | 4.016 | 4.431 | -0.415 |
CH2CHCHO | Acrolein | 5.967 | 6.379 | -0.413 |
CH2F2 | Methane, difluoro- | 2.352 | 2.761 | -0.409 |
H2O | Water | 1.093 | 1.501 | -0.408 |
CH2F2 | Methane, difluoro- | 2.353 | 2.761 | -0.408 |
NH3 | Ammonia | 1.698 | 2.103 | -0.405 |
C3H6 | Cyclopropane | 5.236 | 5.640 | -0.404 |
CH3CH2NH2 | Ethylamine | 5.473 | 5.870 | -0.396 |
HCN | Hydrogen cyanide | 2.200 | 2.593 | -0.393 |
CHF3 | Methane, trifluoro- | 2.409 | 2.801 | -0.392 |
NO | Nitric oxide | 1.307 | 1.698 | -0.391 |
C2H6O2 | 1,2-Ethanediol | 5.321 | 5.710 | -0.389 |
CF4 | Carbon tetrafluoride | 2.443 | 2.824 | -0.382 |
H2CO | Formaldehyde | 2.388 | 2.770 | -0.382 |
CH3COOH | Acetic acid | 4.776 | 5.149 | -0.373 |
CHONH2 | formamide | 3.715 | 4.080 | -0.365 |
C2F6 | hexafluoroethane | 4.308 | 4.668 | -0.360 |
F2 | Fluorine diatomic | 0.806 | 1.160 | -0.354 |
C6H12 | Cyclohexane | 10.654 | 11.000 | -0.346 |
C4H4O2 | 2-Oxetanone, 4-methylene- | 7.662 | 8.000 | -0.339 |
C6H10O | cyclohexanone | 10.727 | 11.061 | -0.333 |
CH3CH2OH | Ethanol | 4.780 | 5.112 | -0.333 |
CH2CHCH3 | Propene | 5.658 | 5.990 | -0.332 |
HCOOH | Formic acid | 2.998 | 3.319 | -0.321 |
CH3OH | Methyl alcohol | 2.897 | 3.210 | -0.312 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 17.583 | 17.886 | -0.303 |
C6H5CHCH2 | Styrene | 14.112 | 14.409 | -0.298 |
C6H5NH2 | aniline | 11.283 | 11.581 | -0.297 |
C5H10 | 2-Pentene, (E)- | 9.544 | 9.839 | -0.296 |
CH3COCH2CH3 | 2-Butanone | 7.895 | 8.190 | -0.295 |
CO2 | Carbon dioxide | 2.213 | 2.507 | -0.294 |
CH3OCH3 | Dimethyl ether | 4.868 | 5.160 | -0.292 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.592 | 7.880 | -0.288 |
CH3CCCH3 | 2-Butyne | 7.202 | 7.480 | -0.278 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 4.133 | 4.400 | -0.266 |
CH3CH2CHO | Propanal | 6.084 | 6.350 | -0.265 |
BF3 | Borane, trifluoro- | 2.162 | 2.420 | -0.258 |
CH3OCHO | methyl formate | 4.800 | 5.050 | -0.250 |
CHOCHCHCH3 | 2-Butenal | 8.251 | 8.500 | -0.249 |
N2 | Nitrogen diatomic | 1.463 | 1.710 | -0.247 |
HF | Hydrogen fluoride | 0.558 | 0.800 | -0.243 |
CH3NH2 | methyl amine | 3.519 | 3.754 | -0.235 |
CHOCH2CH2CH3 | Butanal | 7.950 | 8.180 | -0.230 |
CO | Carbon monoxide | 1.728 | 1.953 | -0.225 |
CH3F | Methyl fluoride | 2.317 | 2.540 | -0.223 |
C5H10O | 3-Pentanone | 9.710 | 9.930 | -0.220 |
CH2CCH2 | allene | 5.475 | 5.690 | -0.215 |
CH3CONH2 | Acetamide | 5.465 | 5.670 | -0.204 |
PH3 | Phosphine | 4.033 | 4.237 | -0.204 |
SiH4 | Silane | 4.582 | 4.777 | -0.196 |
C6H5CH3 | toluene | 11.669 | 11.861 | -0.192 |
Si2H6 | disilane | 9.223 | 9.410 | -0.186 |
CH3CN | Acetonitrile | 4.100 | 4.280 | -0.179 |
HD | Deuterium hydride | 0.613 | 0.791 | -0.178 |
H2 | Hydrogen diatomic | 0.613 | 0.787 | -0.174 |
PF5 | Phosphorus pentafluoride | 3.477 | 3.650 | -0.173 |
C5H11N | Piperidine | 10.148 | 10.320 | -0.171 |
D2 | Deuterium diatomic | 0.613 | 0.783 | -0.170 |
CH3COCH3 | Acetone | 6.100 | 6.270 | -0.170 |
FCN | Cyanogen fluoride | 2.390 | 2.550 | -0.160 |
C3H8O3 | 1,2,3-Propanetriol | 7.704 | 7.860 | -0.156 |
CH3COOCH3 | methyl acetate | 6.663 | 6.811 | -0.148 |
CH2CHCH2CH2CH3 | 1-pentene | 9.509 | 9.650 | -0.141 |
CH3CH2CH2CH3 | Butane | 7.881 | 8.020 | -0.139 |
CH3CH(CH3)CH3 | Isobutane | 7.875 | 8.009 | -0.134 |
CH3CHCHCH3 | 2-Butene, (E)- | 7.750 | 7.880 | -0.131 |
B2H6 | Diborane | 4.986 | 5.115 | -0.130 |
C5H12 | Pentane | 9.758 | 9.879 | -0.122 |
CH4 | Methane | 2.327 | 2.448 | -0.121 |
C6H10 | 1-Hexyne | 10.784 | 10.900 | -0.116 |
C4H10O | 2-Butanol, (.+/-.)- | 8.471 | 8.570 | -0.098 |
C5H11N | Piperidine | 10.232 | 10.320 | -0.087 |
C4H2 | Diacetylene | 6.738 | 6.811 | -0.073 |
C4H5N | (E)-2-Butenenitrile | 8.128 | 8.201 | -0.073 |
C2H6 | Ethane | 4.160 | 4.226 | -0.066 |
C5H12O | Propane, 1-ethoxy- | 10.616 | 10.680 | -0.063 |
C3H7OH | 1-Propanol | 6.609 | 6.670 | -0.061 |
H2+ | Hydrogen cation | 0.411 | 0.469 | -0.058 |
C6H5NO2 | Nitrobenzene | 12.212 | 12.259 | -0.048 |
C3H6O3 | 1,3,5-Trioxane | 6.984 | 7.020 | -0.036 |
C4H8O2 | 1,4-Dioxane | 8.414 | 8.430 | -0.017 |
CH3CHOHCH3 | Isopropyl alcohol | 6.654 | 6.670 | -0.016 |
C2H5F | fluoroethane | 4.160 | 4.164 | -0.004 |
C5H9N | Propanenitrile, 2,2-dimethyl- | 9.602 | 9.591 | 0.011 |
C4H10O | Ethoxy ethane | 8.741 | 8.730 | 0.011 |
C6H14 | Hexane | 11.659 | 11.630 | 0.029 |
CH3CHO | Acetaldehyde | 4.321 | 4.278 | 0.043 |
CH3NHCH3 | Dimethylamine | 5.494 | 5.447 | 0.046 |
C3H8 | Propane | 6.019 | 5.921 | 0.097 |
C3H2N2 | Malononitrile | 5.947 | 5.790 | 0.158 |
C10H16 | adamantane | 16.103 | 15.930 | 0.174 |
C7H16 | heptane | 13.570 | 13.371 | 0.199 |
C6H5CN | phenyl cyanide | 12.217 | 11.981 | 0.237 |
N(CH3)3 | Trimethylamine | 7.492 | 7.076 | 0.416 |
C5H8 | Spiropentane | 8.537 | 8.049 | 0.488 |
Be | Beryllium atom | 6.354 | 5.600 | 0.754 |
C5H12 | Butane, 2-methyl- | 9.682 | 8.770 | 0.912 |
C12H10 | biphenyl | 20.739 | 19.640 | 1.098 |
MgO | magnesium oxide | 7.430 | 1.750 | 5.680 |