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)/6-311+G(3df,2p)

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -151.3554083
correlated core -151.4016243
difference -0.0462160
  Energy (hartrees)
frozen core -151.3534920
correlated core -151.3997173
difference -0.0462253