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 | -114.3227994 |
correlated core | -114.3249532 |
difference | -0.0021537 |
Energy (hartrees) | |
---|---|
frozen core | -114.3196054 |
correlated core | -114.3217797 |
difference | -0.0021743 |