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)/6-31+G**

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -174.4791336
correlated core -174.4836124
difference -0.0044789