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 (hartrees) | |
---|---|
frozen core | -749.5022764 |
correlated core | -749.5359439 |
difference | -0.0336675 |
Energy (hartrees) | |
---|---|
frozen core | -749.5038321 |
correlated core | -749.5373347 |
difference | -0.0335026 |