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/TZVP

For ()
  Energy (hartrees)
frozen core -579.0869046
correlated core -579.1520869
difference -0.0651823
  Energy (hartrees)
frozen core -579.1219120
correlated core -579.1872100
difference -0.0652980
  Energy (hartrees)
frozen core -579.1527499
correlated core -579.2190580
difference -0.0663081
  Energy (hartrees)
frozen core -579.1344604
correlated core -579.2004156
difference -0.0659552