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/aug-cc-pVTZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -169.6046091
correlated core -169.6548939
difference -0.0502848
  Energy (hartrees)
frozen core -169.6129033
correlated core -169.6631848
difference -0.0502815
  Energy (hartrees)
frozen core -169.6073313
correlated core -169.6576168
difference -0.0502855