National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.E.1.a.

Calculated Mulliken charges

Please enter the chemical formula

Rules for chemical formula

Species in the CCCBDB


References dealing with charges
Title Journal Volume Issue Pages Year Authors
Comparison of atomic charges derived via different procedures J. Comp. Chem. 14 2 1504-1518 1993 KB Wiberg, PR Rablen

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