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 MP4/cc-pVTZ

For ()
  Energy (hartrees)
frozen core -225.3848042
correlated core -225.4230033
difference -0.0381991
  Energy (hartrees)
frozen core -225.3836958
correlated core -225.4230033
difference -0.0393075
  Energy (hartrees)
frozen core -225.3848042
correlated core -225.4217639
difference -0.0369597
  Energy (hartrees)
frozen core -225.3836958
correlated core -225.4217639
difference -0.0380681
  Energy (hartrees)
frozen core -225.3848044
correlated core -225.4230032
difference -0.0381988