National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IIExperimental data
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XXH-bond dimers
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III.G.10.a.

Energy differences between frozen core and full core for CCSD/aug-cc-pVQZ

For ()
  Energy (hartrees)
frozen core -579.1623973
correlated core -579.2571662
difference -0.0947689
  Energy (hartrees)
frozen core -579.1938210
correlated core -579.2860970
difference -0.0922760
  Energy (hartrees)
frozen core -579.2270087
correlated core -579.3198639
difference -0.0928552
  Energy (hartrees)
frozen core -579.2086156
correlated core -579.3019730
difference -0.0933574