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 B2PLYP/cc-pVDZ

19 06 19 13 52
For CH2CHOCHCH2 (Vinyl ether)
  Energy (hartrees)
frozen core -579.7751522
correlated core -579.7793929
difference -0.0042407
  Energy (hartrees)
frozen core -579.8092787
correlated core -579.8134547
difference -0.0041761
  Energy (hartrees)
frozen core -579.8370648
correlated core -579.8412328
difference -0.0041680
  Energy (hartrees)
frozen core -579.8218743
correlated core -579.8260729
difference -0.0041986