National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XVEntropy data
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XVIIIon 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 MP3/6-31+G**

For ()
  Energy (hartrees)
frozen core -399.1125294
correlated core -399.1254014
difference -0.0128721
  Energy (hartrees)
frozen core -399.1140581
correlated core -399.1254014
difference -0.0113433
  Energy (hartrees)
frozen core -399.1125294
correlated core -399.1254020
difference -0.0128726
  Energy (hartrees)
frozen core -399.1140581
correlated core -399.1254020
difference -0.0113439