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/TZVP

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -581.0582401
correlated core -581.0781758
difference -0.0199357
  Energy (hartrees)
frozen core -581.0595083
correlated core -581.0794793
difference -0.0199711
  Energy (hartrees)
frozen core -581.0224976
correlated core -581.0427241
difference -0.0202265