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 (Ethane, 1,1,1-trifluoro-)
  Energy (hartrees)
frozen core -636.6991265
correlated core -636.7760009
difference -0.0768744