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 MP3/6-31+G**

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -76.9956248
correlated core -77.0054419
difference -0.0098171
  Energy (hartrees)
frozen core -77.0356709
correlated core -77.0450150
difference -0.0093442