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
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.10.a.

Energy differences between frozen core and full core for B2PLYP/6-311G**

For C3O (1,3-dichloropropyne)
  Energy (hartrees)
frozen core -184.5714171
correlated core -184.5874136
difference -0.0159965
  Energy (hartrees)
frozen core -184.5714171
correlated core -184.5874134
difference -0.0159963
  Energy (hartrees)
frozen core -184.5714168
correlated core -184.5874136
difference -0.0159968
  Energy (hartrees)
frozen core -184.5714168
correlated core -184.5874134
difference -0.0159965