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(T)/cc-pVTZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -377.0715201
correlated core -377.1425007
difference -0.0709806
  Energy (hartrees)
frozen core -377.0693711
correlated core -377.1403819
difference -0.0710107