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 -2611.8706986
correlated core -2611.9286388
difference -0.0579402
  Energy (hartrees)
frozen core -2611.8706987
correlated core -2611.9286386
difference -0.0579399