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 MP3/cc-pVDZ

19 06 19 13 52
For PF (phosphorus monofluoride)
  Energy (hartrees)
frozen core -115.2680083
correlated core -115.2724366
difference -0.0044283
  Energy (hartrees)
frozen core -115.2681438
correlated core -115.2725792
difference -0.0044354