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
XXIOddities

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III.G.10.a.

Energy differences between frozen core and full core for B2PLYP/6-311G*

For ()
  Energy (hartrees)
frozen core -579.7744024
correlated core -579.8471298
difference -0.0727273
  Energy (hartrees)
frozen core -579.8083800
correlated core -579.8812509
difference -0.0728709
  Energy (hartrees)
frozen core -579.8301137
correlated core -579.9031143
difference -0.0730006
  Energy (hartrees)
frozen core -579.8169221
correlated core -579.8898582
difference -0.0729361