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 CCSD/cc-pVQZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -259.4515003
correlated core -259.5700368
difference -0.1185365
  Energy (hartrees)
frozen core -259.4466146
correlated core -259.5652503
difference -0.1186357