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 CCSD(T)/aug-cc-pVDZ

19 06 19 13 52
For CH2COH+ (ketene, protonated)
  Energy (hartrees)
frozen core -5542.7547394
correlated core -5542.7806114
difference -0.0258720