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

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -188.9521438
correlated core -189.0220397
difference -0.0698960