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 -580.2722896
correlated core -580.2962963
difference -0.0240066
  Energy (hartrees)
frozen core -580.2736799
correlated core -580.2977470
difference -0.0240671
  Energy (hartrees)
frozen core -580.2315163
correlated core -580.2559170
difference -0.0244007