return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies

Energy differences between frozen core and full core for B2PLYP/aug-cc-pVDZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -259.6162814
correlated core -259.6190938
difference -0.0028125
  Energy (hartrees)
frozen core -259.6250152
correlated core -259.6278323
difference -0.0028171