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 MP2/6-311G**

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -579.0552606
correlated core -579.3038673
difference -0.2486067
  Energy (hartrees)
frozen core -579.0878929
correlated core -579.3369393
difference -0.2490463
  Energy (hartrees)
frozen core -579.1163196
correlated core -579.3658776
difference -0.2495581
  Energy (hartrees)
frozen core -579.0998303
correlated core -579.3491056
difference -0.2492752