National Institute of Standards and Technology
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/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