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 -1590.9141020
correlated core -1591.0543847
difference -0.1402827
  Energy (hartrees)
frozen core -1590.9369863
correlated core -1591.0766214
difference -0.1396351
  Energy (hartrees)
frozen core -1590.9349493
correlated core -1591.0741821
difference -0.1392328