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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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.10.a.

Energy differences between frozen core and full core for MP2/6-31+G**

For ()
  Energy (hartrees)
frozen core -579.0085051
correlated core -579.0322355
difference -0.0237304
  Energy (hartrees)
frozen core -579.0424885
correlated core -579.0666825
difference -0.0241941
  Energy (hartrees)
frozen core -579.0685862
correlated core -579.0932018
difference -0.0246156
  Energy (hartrees)
frozen core -579.0524848
correlated core -579.0768893
difference -0.0244045