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)/6-31G*

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -376.5928167
correlated core -376.6087601
difference -0.0159434
  Energy (hartrees)
frozen core -376.5902263
correlated core -376.6062364
difference -0.0160101