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 MP2/cc-pVDZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -412.6514435
correlated core -412.6600194
difference -0.0085759
  Energy (hartrees)
frozen core -412.6538304
correlated core -412.6620038
difference -0.0081733