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 MP2/6-311+G(3df,2p)

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -692.0785967
correlated core -692.2511540
difference -0.1725573
  Energy (hartrees)
frozen core -692.0792949
correlated core -692.2517350
difference -0.1724401
  Energy (hartrees)
frozen core -692.0845354
correlated core -692.2569392
difference -0.1724038