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 B3LYP/Sadlej_pVTZ

species name calculated experimental difference
NaLi lithium sodium 31.296 39.999 -8.703
Li Lithium atom 20.537 24.330 -3.793
Na Sodium atom 21.523 24.110 -2.587
K Potassium atom 40.992 43.400 -2.408
K Potassium atom 40.992 43.400 -2.408
NO2 Nitrogen dioxide 2.811 2.910 -0.099
C3H6 Cyclopropane 5.556 5.640 -0.084
N2O Nitrous oxide 2.921 2.998 -0.077
H2CO Formaldehyde 2.707 2.770 -0.062
CH2F2 Methane, difluoro- 2.700 2.761 -0.061
CH2F2 Methane, difluoro- 2.700 2.761 -0.061
CH2Cl2 Methylene chloride 6.624 6.659 -0.035
H2O Water 1.489 1.501 -0.012
CO Carbon monoxide 1.954 1.953 0.001
CH3CH2OH Ethanol 5.121 5.112 0.009
CH3SCH3 Dimethyl sulfide 7.562 7.550 0.012
CH3SCH3 Dimethyl sulfide 7.562 7.550 0.012
CH3OCH3 Dimethyl ether 5.172 5.160 0.012
O Oxygen atom 0.818 0.802 0.016
F Fluorine atom 0.576 0.557 0.019
F Fluorine atom 0.576 0.557 0.019
O2 Oxygen diatomic 1.591 1.562 0.029
CHF3 Methane, trifluoro- 2.832 2.801 0.031
NO Nitric oxide 1.737 1.698 0.039
CH3OH Methyl alcohol 3.250 3.210 0.040
C2H4 Ethylene 4.231 4.188 0.043
H2 Hydrogen diatomic 0.834 0.787 0.047
CH3F Methyl fluoride 2.595 2.540 0.055
CH3F Methyl fluoride 2.595 2.540 0.055
N Nitrogen atom 1.156 1.100 0.056
N2 Nitrogen diatomic 1.774 1.710 0.064
SO2 Sulfur dioxide 3.953 3.882 0.070
C2H2 Acetylene 3.568 3.487 0.081
CO2 Carbon dioxide 2.589 2.507 0.082
Cl Chlorine atom 2.263 2.180 0.083
Cl Chlorine atom 2.263 2.180 0.083
H Hydrogen atom 0.757 0.667 0.090
H Hydrogen atom 0.757 0.667 0.090
HCOOH Formic acid 3.414 3.319 0.095
NH3 Ammonia 2.198 2.103 0.095
CF4 Carbon tetrafluoride 2.920 2.824 0.096
C Carbon atom 1.860 1.760 0.100
CH3CH2CH2CH3 Butane 8.120 8.020 0.100
Mg Magnesium atom 10.702 10.600 0.102
C5H5N Pyridine 9.598 9.493 0.105
CH3Cl Methyl chloride 4.522 4.416 0.106
F2 Fluorine diatomic 1.269 1.160 0.109
C5H12 Pentane 9.999 9.879 0.119
CH4 Methane 2.573 2.448 0.125
Cl2 Chlorine diatomic 4.737 4.610 0.127
S Sulfur atom 3.036 2.900 0.136
HCl Hydrogen chloride 2.675 2.515 0.160
HCl Hydrogen chloride 2.675 2.515 0.160
H2S Hydrogen sulfide 3.791 3.631 0.161
CH3COCH3 Acetone 6.431 6.270 0.161
CF3Cl Methane, chlorotrifluoro- 4.817 4.650 0.167
CF3Cl Methane, chlorotrifluoro- 4.817 4.650 0.167
C2H6 Ethane 4.398 4.226 0.171
C2H6 Ethane 4.398 4.226 0.171
CH3NH2 methyl amine 3.966 3.754 0.212
C6H5F Fluorobenzene 10.436 10.200 0.236
C6H14 Hexane 11.894 11.630 0.265
C3H8 Propane 6.251 5.921 0.330
C3H8 Propane 6.251 5.921 0.330
CH3CHO Acetaldehyde 4.646 4.278 0.368
CF2Cl2 difluorodichloromethane 6.798 6.370 0.427
CF2Cl2 difluorodichloromethane 6.798 6.370 0.428
CH3NHCH3 Dimethylamine 5.891 5.447 0.444
CH2CCH2 allene 6.217 5.690 0.527
CFCl3 Trichloromonofluoromethane 8.791 8.249 0.542
Be Beryllium atom 6.282 5.600 0.682
CCl4 Carbon tetrachloride 10.756 10.002 0.754
N(CH3)3 Trimethylamine 7.877 7.076 0.801