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 MP2/6-31+G**

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -957.7379755
correlated core -957.7641878
difference -0.0262122
  Energy (hartrees)
frozen core -957.7392339
correlated core -957.7653683
difference -0.0261344