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/daug-cc-pVTZ

19 06 19 13 52
For C6H12 ((Z)-hex-3-ene)
  Energy (hartrees)
frozen core -40.4874766
correlated core -40.4929926
difference -0.0055160