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-pVDZ

19 06 19 13 52
For C5H7N (Carbonyl sulfide)
  Energy (hartrees)
frozen core -89.3063370
correlated core -89.3105968
difference -0.0042598