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 MP2/STO-3G

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -78.4133319
correlated core -78.4142685
difference -0.0009366
  Energy (hartrees)
frozen core -78.4090026
correlated core -78.4099359
difference -0.0009333