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
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.10.a.

Energy differences between frozen core and full core for MP2/3-21G

For ()
  Energy (hartrees)
frozen core -575.9352168
correlated core -575.9466900
difference -0.0114732
  Energy (hartrees)
frozen core -575.9639537
correlated core -575.9755161
difference -0.0115623
  Energy (hartrees)
frozen core -575.9563520
correlated core -575.9679251
difference -0.0115731
  Energy (hartrees)
frozen core -575.9594949
correlated core -575.9710703
difference -0.0115754