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 MP2/6-31G

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -115.0684542
correlated core -115.0707600
difference -0.0023059
  Energy (hartrees)
frozen core -115.0683107
correlated core -115.0706167
difference -0.0023060