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

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

For ()
  Energy (hartrees)
frozen core -76.2382061
correlated core -76.2402865
difference -0.0020804
  Energy (hartrees)
frozen core -76.2382061
correlated core -76.2192850
difference 0.0189211
  Energy (hartrees)
frozen core -76.2382061
correlated core -76.2402866
difference -0.0020805
  Energy (hartrees)
frozen core -76.2353566
correlated core -76.2402865
difference -0.0049299
  Energy (hartrees)
frozen core -76.2353566
correlated core -76.2192850
difference 0.0160716
  Energy (hartrees)
frozen core -76.2353566
correlated core -76.2402866
difference -0.0049300
  Energy (hartrees)
frozen core -76.2382061
correlated core -76.2402865
difference -0.0020804
  Energy (hartrees)
frozen core -76.2382061
correlated core -76.2192850
difference 0.0189211
  Energy (hartrees)
frozen core -76.2382061
correlated core -76.2402866
difference -0.0020804