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 -579.1656517
correlated core -579.2953580
difference -0.1297062
  Energy (hartrees)
frozen core -579.1993778
correlated core -579.3219444
difference -0.1225666
  Energy (hartrees)
frozen core -579.2272333
correlated core -579.3528089
difference -0.1255756