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)/aug-cc-pVDZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -191.4468562
correlated core -191.4570864
difference -0.0102301
  Energy (hartrees)
frozen core -191.4436863
correlated core -191.4539093
difference -0.0102229