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Comparison of polarizabilities for wB97X-D/TZVP

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.238    
CH3CHClCH2CH3 Butane, 2-chloro- 8.774 12.499 -3.725
PBr3 Phosphorus tribromide 10.987 14.380 -3.393
TiCl4 Titanium tetrachloride 11.779 15.001 -3.222
GeCl4 Germanium Tetrachloride 9.468 12.490 -3.022
PCl3 Phosphorus trichloride 7.677 10.634 -2.957
AsCl3 Arsenous trichloride 8.465 11.370 -2.906
CHBr3 bromoform 9.114 11.840 -2.726
SiCl4 Silane, tetrachloro- 8.653 11.269 -2.616
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.770 11.301 -2.530
BCl3 Borane, trichloro- 6.354 8.700 -2.346
C16H10 Pyrene 27.393 29.720 -2.327
CSe2 Carbon diselenide 9.076 11.269 -2.193
CCl4 Carbon tetrachloride 7.826 10.002 -2.177
CH2ClCHCl2 1,1,2-trichloroethane 8.131 10.260 -2.129
CS2 Carbon disulfide 6.691 8.749 -2.058
CCl3CHO trichloroacetaldehyde 8.471 10.500 -2.030
Br2 Bromine diatomic 4.411 6.431 -2.021
CH2Cl2 Methylene chloride 4.681 6.659 -1.978
C5H12O 1-Pentanol 9.621 11.581 -1.959
Cl2 Chlorine diatomic 2.682 4.610 -1.928
CHCl3 Chloroform 6.246 8.129 -1.883
CH3CCl3 Ethane, 1,1,1-trichloro- 8.243 10.120 -1.876
C14H10 Anthracene 24.838 26.700 -1.862
CFCl3 Trichloromonofluoromethane 6.415 8.249 -1.834
CH2CHCHCH2 1,3-Butadiene 7.091 8.881 -1.789
CHFCl2 fluorodichloromethane 4.867 6.611 -1.744
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.672 8.401 -1.728
H2Se Hydrogen selenide 3.091 4.770 -1.679
CHClCCl2 Trichloroethylene 8.108 9.751 -1.642
CCl2O Phosgene 5.152 6.790 -1.637
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.400 8.030 -1.630
(CH3)3CC(CH3)3 tetramethylbutane 14.049 15.610 -1.561
HBr hydrogen bromide 2.056 3.616 -1.560
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.599 8.150 -1.551
(CH3)3CC(CH3)3 tetramethylbutane 14.083 15.610 -1.527
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.488 8.000 -1.513
CH3Br methyl bromide 4.100 5.610 -1.510
CH3CHCl2 Ethane, 1,1-dichloro- 6.672 8.161 -1.489
BrCN Cyanogen bromide 4.370 5.824 -1.454
C5H11Cl Pentane, 1-chloro- 10.564 12.000 -1.436
CH3CH2Cl Ethyl chloride 5.172 6.590 -1.417
CF2Cl2 difluorodichloromethane 4.960 6.370 -1.411
CH3SCH3 Dimethyl sulfide 6.168 7.550 -1.382
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.134 6.499 -1.366
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.644 8.000 -1.356
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.158 6.499 -1.342
CH2CCl2 Ethene, 1,1-dichloro- 6.503 7.830 -1.327
H2S Hydrogen sulfide 2.306 3.631 -1.325
CH2CHCHCH2 1,3-Butadiene 7.565 8.881 -1.316
C2H4S Thiirane 5.631 6.910 -1.279
CH3CH2SH ethanethiol 6.138 7.380 -1.242
CF3Br Bromotrifluoromethane 4.417 5.650 -1.233
PF3 Phosphorus trifluoride 3.184 4.414 -1.231
C2H6O2S Dimethyl sulfone 7.197 8.401 -1.204
C14H10 Phenanthrene 23.577 24.779 -1.202
CH2ClCH2OH 2-Chloroethanol 5.686 6.880 -1.194
C6H15N triethylamine 12.189 13.380 -1.190
CH3CH2SH ethanethiol 6.194 7.380 -1.186
HCl Hydrogen chloride 1.339 2.515 -1.176
C6H5OCH3 Anisole 11.928 13.100 -1.171
C9H20 Nonane 16.205 17.370 -1.165
CH3Cl Methyl chloride 3.255 4.416 -1.161
C6H5CHO benzaldehyde 11.671 12.800 -1.129
CH2FCl fluorochloromethane 3.391 4.509 -1.118
Si2H6 disilane 8.292 9.410 -1.118
C5H12 Propane, 2,2-dimethyl- 9.125 10.240 -1.114
CF3Cl Methane, chlorotrifluoro- 3.544 4.650 -1.106
OCS Carbonyl sulfide 3.992 5.090 -1.098
C3H8O2 Methane, dimethoxy- 6.606 7.700 -1.094
C2H8N2 Ethylenediamine 6.144 7.200 -1.056
C10H8 naphthalene 16.351 17.400 -1.049
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.850 9.879 -1.029
CH3SOCH3 Dimethyl sulfoxide 6.946 7.969 -1.023
C6H10O cyclohexanone 10.084 11.061 -0.977
SeF6 Selenium hexafluoride 4.347 5.320 -0.973
CH3CH(NH2)CH3 2-Propanamine 6.812 7.769 -0.958
C6H5CHCH2 Styrene 13.464 14.409 -0.946
CH3CCH propyne 4.609 5.550 -0.941
CHF2Cl difluorochloromethane 3.503 4.440 -0.937
C5H5N Pyridine 8.557 9.493 -0.936
C6H4Cl2 1,3-dichlorobenzene 12.794 13.729 -0.936
NH2CH2CH2CH3 1-Propanamine 6.767 7.700 -0.932
C6H5F Fluorobenzene 9.290 10.200 -0.910
C4H10O Methyl propyl ether 7.952 8.860 -0.908
C3H8O2 Methane, dimethoxy- 6.795 7.700 -0.905
C6H5OH phenol 10.006 10.909 -0.903
O3 Ozone 2.190 3.079 -0.889
C5H8O Cyclopentanone 8.363 9.250 -0.887
C5H12O Propane, 1-ethoxy- 9.793 10.680 -0.886
C6H10 1-Hexyne 10.022 10.900 -0.878
C5H10O 3-Pentanone 9.051 9.930 -0.878
C4H4N2O2 Uracil 9.221 10.090 -0.869
C6H12 hex-1-ene 10.790 11.650 -0.861
C6H5Cl chlorobenzene 11.002 11.861 -0.859
C2H6O2 1,2-Ethanediol 4.858 5.710 -0.852
CH3CCCH3 2-Butyne 6.631 7.480 -0.849
C5H11N Piperidine 9.473 10.320 -0.847
N2H4 Hydrazine 2.616 3.460 -0.844
CH3CH2COOH Propanoic Acid 6.120 6.960 -0.840
C2N2 Cyanogen 4.175 5.015 -0.839
CH3CH2NH2 Ethylamine 5.036 5.870 -0.834
SiH4 Silane 3.947 4.777 -0.830
CH3COCH2CH3 2-Butanone 7.362 8.190 -0.828
C4H4O Furan 6.403 7.230 -0.827
C3H7NO dimethylformamide 6.986 7.809 -0.824
C3H7NO dimethylformamide 6.986 7.809 -0.823
SO2 Sulfur dioxide 3.064 3.882 -0.819
C5H10 Cyclopentane 8.352 9.170 -0.817
C5H10 2-Pentene, (E)- 9.024 9.839 -0.816
CH2CO Ketene 3.585 4.400 -0.815
SF6 Sulfur Hexafluoride 3.677 4.490 -0.813
C4H5N Pyrrole 7.127 7.940 -0.813
CH3COCH2CH3 2-Butanone 7.378 8.190 -0.812
C2H2 Acetylene 2.676 3.487 -0.811
C6H4O2 parabenzoquinone 10.421 11.229 -0.808
C3H8O3 1,2,3-Propanetriol 7.054 7.860 -0.805
C5H10O 2-Pentanone 9.128 9.930 -0.802
C5H10O 2-Pentanone 9.128 9.930 -0.802
C8H18 Octane 14.438 15.239 -0.802
GeF4 Germanium tetrafluoride 3.262 4.050 -0.788
C4H6O2 2,3-Butanedione 7.414 8.201 -0.786
C4H6O2 2,3-Butanedione 7.420 8.201 -0.781
C4H6O2 2,3-Butanedione 7.420 8.201 -0.780
C5H11N Piperidine 9.542 10.320 -0.777
CHOCH2CH2CH3 Butanal 7.425 8.180 -0.755
C3H7OC3H7 di-n-propyl ether 11.466 12.219 -0.754
C5H12 Pentane 9.135 9.879 -0.745
CH2CHCH2CH2CH3 1-pentene 8.905 9.650 -0.744
C3H5Cl 1-Propene, 3-chloro- 6.665 7.400 -0.735
CHOCHCHCH3 2-Butenal 7.766 8.500 -0.734
C6H14 Hexane 10.896 11.630 -0.734
CH3OCH3 Dimethyl ether 4.428 5.160 -0.732
C6H5NH2 aniline 10.850 11.581 -0.730
C4H8O Furan, tetrahydro- 7.151 7.880 -0.729
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.328 8.049 -0.721
C4H2 Diacetylene 6.090 6.811 -0.721
CH3COOH Acetic acid 4.430 5.149 -0.719
C7H16 heptane 12.653 13.371 -0.717
C4H8O2 1,4-Dioxane 7.716 8.430 -0.715
C3H7ONO Propyl nitrite 7.789 8.500 -0.711
PH3 Phosphine 3.530 4.237 -0.706
C4H10O 1-Butanol 7.865 8.570 -0.704
CH3CH2OH Ethanol 4.410 5.112 -0.703
C4H4O2 2-Oxetanone, 4-methylene- 7.301 8.000 -0.699
C4H10O 1-Butanol 7.874 8.570 -0.696
CH3CH2CH2CH3 Butane 7.327 8.020 -0.693
C4H10O 2-Butanol, (.+/-.)- 7.881 8.570 -0.688
C4H10O Ethoxy ethane 8.043 8.730 -0.686
CH2CHCHO Acrolein 5.702 6.379 -0.678
CHONH2 formamide 3.402 4.080 -0.677
CHONH2 formamide 3.402 4.080 -0.677
C3H7OC3H7 di-n-propyl ether 11.544 12.219 -0.675
C4H8O2 Ethyl acetate 7.948 8.620 -0.672
C2H5CN ethyl cyanide 5.569 6.240 -0.671
C4H8O2 Ethyl acetate 7.955 8.620 -0.665
CH3COOCH3 methyl acetate 6.147 6.811 -0.663
NO2 Nitrogen dioxide 2.248 2.910 -0.663
NF3 Nitrogen trifluoride 2.148 2.810 -0.662
CH3CH2CHO Propanal 5.692 6.350 -0.658
C6H6 Benzene 9.303 9.959 -0.657
HCOOC2H5 Ethyl formate 6.237 6.880 -0.643
C2H4O Ethylene oxide 3.788 4.431 -0.642
CH3NO2 Methane, nitro- 4.159 4.800 -0.640
CH2CHCH2CH2CH3 1-pentene 9.013 9.650 -0.637
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.244 7.880 -0.636
SiF4 Silicon tetrafluoride 2.686 3.319 -0.633
C2H4 Ethylene 3.555 4.188 -0.633
CH3CH2CH2CH3 Butane 7.387 8.020 -0.632
CH2F2 Methane, difluoro- 2.131 2.761 -0.630
NH3 Ammonia 1.474 2.103 -0.629
C4H4S Thiophene 8.387 9.010 -0.623
N2O Nitrous oxide 2.378 2.998 -0.620
C3H7ONO Propyl nitrite 7.888 8.500 -0.612
CHF3 Methane, trifluoro- 2.188 2.801 -0.612
C6H5CH3 toluene 11.249 11.861 -0.612
CF4 Carbon tetrafluoride 2.214 2.824 -0.610
CH3CONH2 Acetamide 5.060 5.670 -0.610
CH2CHCH2CH3 1-Butene 7.221 7.830 -0.609
CH3OCHO methyl formate 4.443 5.050 -0.607
CH3CH(CH3)CH3 Isobutane 7.406 8.009 -0.604
C6H5NO2 Nitrobenzene 11.661 12.259 -0.598
CH3COCH3 Acetone 5.677 6.270 -0.593
CH3COCH3 Acetone 5.678 6.270 -0.592
CH3OH Methyl alcohol 2.627 3.210 -0.583
CH3CF3 Ethane, 1,1,1-trifluoro- 3.820 4.400 -0.579
H2CO Formaldehyde 2.192 2.770 -0.578
H2O Water 0.932 1.501 -0.569
C3H6 Cyclopropane 5.072 5.640 -0.568
HCN Hydrogen cyanide 2.032 2.593 -0.561
C4H5N (E)-2-Butenenitrile 7.643 8.201 -0.557
HCOOH Formic acid 2.762 3.319 -0.557
CH2CHCH3 Propene 5.434 5.990 -0.555
C2H5SC2H5 Diethyl sulfide 9.999 10.549 -0.550
C3H6O3 1,3,5-Trioxane 6.472 7.020 -0.548
CH3CHCHCH3 2-Butene, (E)- 7.333 7.880 -0.547
BF3 Borane, trifluoro- 1.874 2.420 -0.546
CH3NH2 methyl amine 3.210 3.754 -0.543
C3H7OH 1-Propanol 6.132 6.670 -0.538
C5H9N Propanenitrile, 2,2-dimethyl- 9.070 9.591 -0.520
O2 Oxygen diatomic 1.054 1.562 -0.508
O2 Oxygen diatomic 1.054 1.562 -0.508
PF5 Phosphorus pentafluoride 3.154 3.650 -0.496
CH3CHOHCH3 Isopropyl alcohol 6.185 6.670 -0.485
CH3CN Acetonitrile 3.828 4.280 -0.451
CO2 Carbon dioxide 2.061 2.507 -0.446
CH3F Methyl fluoride 2.098 2.540 -0.441
C2H6 Ethane 3.788 4.226 -0.438
O2 Oxygen diatomic 1.140 1.562 -0.422
NO Nitric oxide 1.280 1.698 -0.418
CH3NHCH3 Dimethylamine 5.039 5.447 -0.408
CH2CCH2 allene 5.307 5.690 -0.383
F2 Fluorine diatomic 0.793 1.160 -0.368
C2H6 Ethane 3.872 4.226 -0.354
FCN Cyanogen fluoride 2.196 2.550 -0.354
HD Deuterium hydride 0.440 0.791 -0.351
H2 Hydrogen diatomic 0.440 0.787 -0.347
D2 Deuterium diatomic 0.440 0.783 -0.343
CH4 Methane 2.112 2.448 -0.336
HF Hydrogen fluoride 0.469 0.800 -0.331
C3H8 Propane 5.637 5.921 -0.285
CH3CHO Acetaldehyde 3.997 4.278 -0.281
CO Carbon monoxide 1.672 1.953 -0.281
N2 Nitrogen diatomic 1.441 1.710 -0.269
C6H5CN phenyl cyanide 11.714 11.981 -0.267
CH3COCH3 Acetone 6.017 6.270 -0.252
C3H2N2 Malononitrile 5.565 5.790 -0.225
N(CH3)3 Trimethylamine 6.897 7.076 -0.179
H2+ Hydrogen cation 0.325 0.469 -0.144
CO Carbon monoxide 1.854 1.953 -0.099
C12H10 biphenyl 19.686 19.640 0.045
C5H8 Spiropentane 8.194 8.049 0.145
C5H12 Butane, 2-methyl- 9.101 8.770 0.332
C10H8 Azulene 18.095 15.520 2.575
C10H8 Azulene 18.097 15.520 2.577
MgO magnesium oxide 5.441 1.750 3.691
CaO Calcium monoxide 13.026 2.841 10.185