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-pVTZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -225.3408228
correlated core -225.3790338
difference -0.0382110
  Energy (hartrees)
frozen core -225.3389970
correlated core -225.3775035
difference -0.0385064