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 -77.0593022
correlated core -77.0892415
difference -0.0299394
  Energy (hartrees)
frozen core -77.1204458
correlated core -77.1487143
difference -0.0282685