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 | -39.1049789 |
correlated core | -39.1055756 |
difference | -0.0005967 |
Energy (hartrees) | |
---|---|
frozen core | -39.0955341 |
correlated core | -39.0961431 |
difference | -0.0006090 |