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/aug-cc-pVQZ

19 06 19 13 52
For (Methane, bromochloro-)
  Energy (hartrees)
frozen core -129.2947211
correlated core -129.4333856
difference -0.1386645