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/TZVP

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -691.8002080
correlated core -691.8699686
difference -0.0697605
  Energy (hartrees)
frozen core -691.8021554
correlated core -691.8730545
difference -0.0708990
  Energy (hartrees)
frozen core -691.8034885
correlated core -691.8746506
difference -0.0711620