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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for mPW1PW91/aug-cc-pVDZ

species name calculated experimental difference
Li Lithium atom 22.062 24.330 -2.268
CS2 Carbon disulfide 8.034 8.749 -0.715
CH2F2 Methane, difluoro- 2.581 3.200 -0.619
PF3 Phosphorus trifluoride 3.876 4.414 -0.539
BrCN Cyanogen bromide 5.364 5.824 -0.459
PCl3 Phosphorus trichloride 10.204 10.634 -0.430
CH3Br methyl bromide 5.255 5.610 -0.355
HBr hydrogen bromide 3.310 3.616 -0.306
Cl2 Chlorine diatomic 4.319 4.610 -0.291
Cl2 Chlorine diatomic 4.319 4.610 -0.291
CH3SCH3 Dimethyl sulfide 7.286 7.550 -0.264
NO2 Nitrogen dioxide 2.666 2.910 -0.244
C3H6 Cyclopropane 5.404 5.640 -0.236
CF3Cl Methane, chlorotrifluoro- 4.541 4.740 -0.199
Cl Chlorine atom 1.984 2.180 -0.196
N2O Nitrous oxide 2.806 2.998 -0.192
N2O Nitrous oxide 2.806 2.998 -0.192
Ar Argon atom 1.480 1.664 -0.184
H2CO Formaldehyde 2.592 2.770 -0.178
CH3Cl Methyl chloride 4.255 4.416 -0.161
CH3CH2OH Ethanol 4.955 5.112 -0.158
O2 Oxygen diatomic 1.414 1.562 -0.147
CH3OCH3 Dimethyl ether 5.013 5.160 -0.146
H2O Water 1.358 1.501 -0.143
O Oxygen atom 0.676 0.802 -0.126
F Fluorine atom 0.444 0.557 -0.113
H2S Hydrogen sulfide 3.518 3.631 -0.113
H2S Hydrogen sulfide 3.518 3.631 -0.113
C2N2 Cyanogen 4.905 5.015 -0.110
C2N2 Cyanogen 4.905 5.015 -0.110
HCN Hydrogen cyanide 2.486 2.593 -0.107
HCN Hydrogen cyanide 2.486 2.593 -0.107
HCl Hydrogen chloride 2.409 2.515 -0.106
C5H5N Pyridine 9.397 9.493 -0.096
O2 Oxygen diatomic 1.466 1.562 -0.095
O2 Oxygen diatomic 1.466 1.562 -0.095
SO2 Sulfur dioxide 3.795 3.882 -0.087
C2H4 Ethylene 4.105 4.188 -0.083
C2H2 Acetylene 3.416 3.487 -0.071
NO Nitric oxide 1.631 1.698 -0.067
NO Nitric oxide 1.631 1.698 -0.067
HCOOH Formic acid 3.256 3.319 -0.064
CF4 Carbon tetrafluoride 2.762 2.824 -0.063
CO2 Carbon dioxide 2.459 2.507 -0.048
CO Carbon monoxide 1.906 1.953 -0.047
CO Carbon monoxide 1.906 1.953 -0.047
NH3 Ammonia 2.056 2.103 -0.047
NH3 Ammonia 2.056 2.103 -0.047
N Nitrogen atom 1.057 1.100 -0.043
CH3F Methyl fluoride 2.497 2.540 -0.043
PF5 Phosphorus pentafluoride 3.954 3.948 0.007
HD Deuterium hydride 0.799 0.791 0.008
H2 Hydrogen diatomic 0.799 0.787 0.011
H2 Hydrogen diatomic 0.799 0.787 0.011
SiH4 Silane 4.789 4.777 0.012
C Carbon atom 1.772 1.760 0.012
D2 Deuterium diatomic 0.799 0.783 0.016
H Hydrogen atom 0.685 0.667 0.018
N2 Nitrogen diatomic 1.732 1.710 0.022
N2 Nitrogen diatomic 1.732 1.710 0.022
C2H6 Ethane 4.252 4.226 0.026
CF2Cl2 difluorodichloromethane 6.397 6.370 0.027
C2H6 Ethane 4.267 4.226 0.041
CH3OH Methyl alcohol 3.126 3.081 0.045
CH3OH Methyl alcohol 3.126 3.081 0.045
CH4 Methane 2.496 2.448 0.048
CH4 Methane 2.496 2.448 0.048
CH3NH2 methyl amine 3.814 3.754 0.061
CH3NH2 methyl amine 3.814 3.754 0.061
CCl4 Carbon tetrachloride 10.133 10.002 0.131
CH3COCH3 Acetone 6.247 6.096 0.151
C3H8 Propane 6.083 5.921 0.162
C6H14 Hexane 11.618 11.447 0.171
C5H12 Pentane 9.755 9.579 0.176
B Boron atom 3.235 3.030 0.205
CH3CHO Acetaldehyde 4.492 4.278 0.214
CH3CH2CH2CH3 Butane 7.912 7.688 0.225
CH3NHCH3 Dimethylamine 5.702 5.447 0.254
PH3 Phosphine 4.523 4.237 0.287
PH3 Phosphine 4.523 4.237 0.287
CFCl3 Trichloromonofluoromethane 8.273 7.931 0.342
CH2CCH2 allene 6.061 5.690 0.371
CO Carbon monoxide 2.353 1.953 0.400
N(CH3)3 Trimethylamine 7.656 7.076 0.580
SiF4 Silicon tetrafluoride 3.419 2.697 0.722
Be Beryllium atom 6.352 5.600 0.752
Be Beryllium atom 6.352 5.600 0.752
Na Sodium atom 24.938 24.110 0.828