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 QCISD(T)/aug-cc-pVDZ

19 06 19 13 52
For HeH+ (Helium hydride cation)
  Energy (hartrees)
frozen core -1809.0946052
correlated core -1809.1408307
difference -0.0462255