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 QCISD(T)/cc-pCVTZ

19 06 19 13 52
For C2H6+ (methylisocyante)
  Energy (hartrees)
frozen core -39.7620400
correlated core -39.8116011
difference -0.0495611