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-pVTZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -580.4451783
correlated core -580.5717366
difference -0.1265584
  Energy (hartrees)
frozen core -580.4463727
correlated core -580.5725911
difference -0.1262184