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/STO-3G

19 06 19 13 52
For CHFClBr (fluorochlorobromomethane)
  Energy (hartrees)
frozen core -39.9476590
correlated core -39.9477965
difference -0.0001376