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-pVDZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -579.0960242
correlated core -579.1086977
difference -0.0126735
  Energy (hartrees)
frozen core -579.1330177
correlated core -579.1454443
difference -0.0124267
  Energy (hartrees)
frozen core -579.1574766
correlated core -579.1700773
difference -0.0126007
  Energy (hartrees)
frozen core -579.1425082
correlated core -579.1551169
difference -0.0126088