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(2df,p)

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -205.2875454
correlated core -205.3246440
difference -0.0370985
  Energy (hartrees)
frozen core -205.2876816
correlated core -205.3247434
difference -0.0370618