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 B2PLYP/3-21G*

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -375.0784869
correlated core -375.0810924
difference -0.0026055
  Energy (hartrees)
frozen core -375.0750097
correlated core -375.0776162
difference -0.0026064