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/6-31G**

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -254.9259628
correlated core -254.9293611
difference -0.0033983
  Energy (hartrees)
frozen core -254.9318924
correlated core -254.9350715
difference -0.0031791
  Energy (hartrees)
frozen core -254.9239693
correlated core -254.9272524
difference -0.0032831