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)/cc-pVTZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -151.6787128
correlated core -151.7222102
difference -0.0434974
  Energy (hartrees)
frozen core -151.6824441
correlated core -151.7251725
difference -0.0427284