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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for TPSSh/6-31G

species name calculated experimental difference
C4H8O2 Butanoic acid 7.087    
C60 Buckminsterfullerene 69.323 79.000 -9.677
NaLi lithium sodium 34.324 39.999 -5.676
SiH3Cl chlorosilane 4.514 9.113 -4.600
ClF3 Chlorine trifluoride 3.415 7.483 -4.069
CSe2 Carbon diselenide 7.248 11.269 -4.021
ClF3 Chlorine trifluoride 3.746 7.483 -3.738
CH2Br2 dibromomethane 5.014 8.680 -3.666
Br2 Bromine diatomic 3.292 6.431 -3.140
(CH3)3CC(CH3)3 tetramethylbutane 12.532 15.610 -3.078
BCl3 Borane, trichloro- 5.674 8.700 -3.026
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.896 17.886 -2.989
C10H8 naphthalene 14.495 17.400 -2.905
C10H22 Decane 16.275 19.100 -2.825
CS2 Carbon disulfide 5.987 8.749 -2.761
C9H20 Nonane 14.631 17.370 -2.739
AsCl3 Arsenous trichloride 8.721 11.370 -2.650
HCCCl Chloroacetylene 3.425 6.070 -2.645
CCl4 Carbon tetrachloride 7.376 10.002 -2.627
C6H4Cl2 1,3-dichlorobenzene 11.241 13.729 -2.488
CH2Cl2 Methylene chloride 4.176 6.659 -2.484
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.918 8.401 -2.483
CH3Br methyl bromide 3.170 5.610 -2.440
BrCN Cyanogen bromide 3.392 5.824 -2.432
C6H5CHO benzaldehyde 10.373 12.800 -2.427
CHCl3 Chloroform 5.722 8.129 -2.407
HBr hydrogen bromide 1.218 3.616 -2.398
H2Se Hydrogen selenide 2.417 4.770 -2.353
C2H5Br Ethyl bromide 4.945 7.280 -2.335
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.700 8.000 -2.300
CF3Br Bromotrifluoromethane 3.426 5.650 -2.224
C6H12 hex-1-ene 9.533 11.650 -2.117
BeH2 beryllium dihydride 2.248 4.340 -2.092
Cl2 Chlorine diatomic 2.531 4.610 -2.079
C4H5N Pyrrole 5.926 7.940 -2.014
C6H6 Benzene 7.956 9.959 -2.003
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.536 6.499 -1.963
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.538 6.499 -1.962
Si2H6 disilane 7.465 9.410 -1.945
CF2Cl2 difluorodichloromethane 4.433 6.370 -1.937
CH3SCH3 Dimethyl sulfide 5.655 7.550 -1.895
CHCCH2CH3 1-Butyne 5.543 7.410 -1.867
C5H10O 3-Pentanone 8.078 9.930 -1.852
CH2ClCH2OH 2-Chloroethanol 5.032 6.880 -1.849
C2H4S Thiirane 5.070 6.910 -1.840
C4H4O Furan 5.395 7.230 -1.835
P Phosphorus atom 1.804 3.630 -1.826
CH3CH2SH ethanethiol 5.562 7.380 -1.818
AsH3 Arsine 3.656 5.468 -1.812
CH3CH2CH2CN Butanenitrile 6.602 8.400 -1.798
CH3CH2SH ethanethiol 5.587 7.380 -1.793
NH2CH2CH2CH3 1-Propanamine 5.916 7.700 -1.783
C5H8O Cyclopentanone 7.547 9.250 -1.702
C4H10O Methyl propyl ether 7.171 8.860 -1.688
C3H4N2 1H-Imidazole 5.420 7.090 -1.670
CH3CCH propyne 3.884 5.550 -1.666
C4H2 Diacetylene 5.148 6.811 -1.663
N2 Nitrogen diatomic 0.063 1.710 -1.647
CF3Cl Methane, chlorotrifluoro- 3.041 4.650 -1.609
CH2CHCHO Acrolein 4.783 6.379 -1.596
CH3Cl Methyl chloride 2.831 4.416 -1.585
CH3Cl Methyl chloride 2.833 4.416 -1.583
CH2CHCH2CH3 1-Butene 6.256 7.830 -1.574
H2S Hydrogen sulfide 2.087 3.631 -1.543
H2S Hydrogen sulfide 2.089 3.631 -1.542
OCS Carbonyl sulfide 3.553 5.090 -1.537
N2O4 Dinitrogen tetroxide 4.984 6.495 -1.511
HCl Hydrogen chloride 1.013 2.515 -1.501
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.551 8.049 -1.498
C4H10O Ethoxy ethane 7.239 8.730 -1.491
CH3CH2CH2CH3 Butane 6.537 8.020 -1.483
CH2CHCHO Acrolein 4.952 6.379 -1.427
C4H8O2 Ethyl acetate 7.193 8.620 -1.426
C2H2 Acetylene 2.061 3.487 -1.426
CH2CO Ketene 2.984 4.400 -1.415
SiH4 Silane 3.386 4.777 -1.392
SiH4 Silane 3.388 4.777 -1.390
N2H4 Hydrazine 2.074 3.460 -1.386
CH2CHCH3 Propene 4.614 5.990 -1.376
CH3CH2CHO Propanal 4.994 6.350 -1.356
As4 Arsenic tetramer 15.944 17.293 -1.349
CF3CHF2 pentafluoroethane 3.304 4.623 -1.320
CH3SH Methanethiol 3.883 5.186 -1.304
CH3SH Methanethiol 3.886 5.186 -1.301
C2H4 Ethylene 2.900 4.188 -1.288
CH3SOCH3 Dimethyl sulfoxide 6.688 7.969 -1.281
HCOOC2H5 Ethyl formate 5.600 6.880 -1.280
C3H6 Cyclopropane 4.361 5.640 -1.279
C2H5CN ethyl cyanide 4.970 6.240 -1.270
CH3COCH3 Acetone 5.012 6.270 -1.258
CH2CCH2 allene 4.449 5.690 -1.241
C3H7OH 1-Propanol 5.434 6.670 -1.236
CH3OCH3 Dimethyl ether 3.938 5.160 -1.222
CH3CH2OH Ethanol 3.891 5.112 -1.221
O3 Ozone 1.874 3.079 -1.205
C3H6O3 1,3,5-Trioxane 5.840 7.020 -1.180
C2N2 Cyanogen 3.840 5.015 -1.174
GeF4 Germanium tetrafluoride 2.902 4.050 -1.147
CH3NO2 Methane, nitro- 3.657 4.800 -1.142
PH3 Phosphine 3.097 4.237 -1.140
PH3 Phosphine 3.099 4.237 -1.138
GeH4 Germane 3.667 4.770 -1.103
GeH4 Germane 3.668 4.770 -1.102
NH3 Ammonia 1.029 2.103 -1.073
NH3 Ammonia 1.030 2.103 -1.072
C2H4O Ethylene oxide 3.390 4.431 -1.041
C3F6 hexafluoropropene 4.808 5.838 -1.031
CH3NH2 methyl amine 2.733 3.754 -1.020
CH3NH2 methyl amine 2.734 3.754 -1.020
NO2 Nitrogen dioxide 1.902 2.910 -1.008
NO2 Nitrogen dioxide 1.902 2.910 -1.008
CHF3 Methane, trifluoro- 1.808 2.801 -0.993
SeF6 Selenium hexafluoride 4.344 5.320 -0.976
CH2F2 Methane, difluoro- 1.795 2.761 -0.966
C3H8 Propane 4.957 5.921 -0.965
C3H8 Propane 4.957 5.921 -0.964
B2H6 Diborane 4.152 5.115 -0.964
B2H6 Diborane 4.152 5.115 -0.963
C2H6O2S Dimethyl sulfone 7.455 8.401 -0.945
HCOOH Formic acid 2.376 3.319 -0.944
HCOOH Formic acid 2.376 3.319 -0.944
N2O Nitrous oxide 2.074 2.998 -0.923
N2O Nitrous oxide 2.074 2.998 -0.923
CH3OH Methyl alcohol 2.288 3.210 -0.922
CH3OH Methyl alcohol 2.288 3.210 -0.922
CH3CN Acetonitrile 3.371 4.280 -0.908
H2CO Formaldehyde 1.878 2.770 -0.891
HCN Hydrogen cyanide 1.705 2.593 -0.888
HCN Hydrogen cyanide 1.705 2.593 -0.888
HCOOH Formic acid 2.440 3.319 -0.879
C2H6 Ethane 3.389 4.226 -0.838
C2H6 Ethane 3.389 4.226 -0.837
NF3 Nitrogen trifluoride 1.973 2.810 -0.836
H2O Water 0.686 1.501 -0.816
H2O Water 0.686 1.501 -0.815
CH3CHO Acetaldehyde 3.491 4.278 -0.787
SO2 Sulfur dioxide 3.137 3.882 -0.745
CH3F Methyl fluoride 1.800 2.540 -0.740
CH3F Methyl fluoride 1.800 2.540 -0.740
CO2 Carbon dioxide 1.815 2.507 -0.692
NO Nitric oxide 1.052 1.698 -0.646
CH4 Methane 1.812 2.448 -0.636
CH4 Methane 1.813 2.448 -0.635
O2 Oxygen diatomic 0.932 1.562 -0.630
O2 Oxygen diatomic 0.932 1.562 -0.629
F2 Fluorine diatomic 0.594 1.160 -0.566
CO Carbon monoxide 1.390 1.953 -0.563
HF Hydrogen fluoride 0.294 0.800 -0.506
N2 Nitrogen diatomic 1.212 1.710 -0.498
N2 Nitrogen diatomic 1.212 1.710 -0.498
Ne Neon atom 0.035 0.381 -0.346
PF5 Phosphorus pentafluoride 3.325 3.650 -0.325
SO3 Sulfur trioxide 4.222 4.297 -0.075
SF6 Sulfur Hexafluoride 4.470 4.490 -0.020
C10H8 Azulene 15.943 15.520 0.423
K Potassium atom 55.299 43.400 11.899
CaO Calcium monoxide 15.664 2.841 12.823