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 | -1071.4082520 |
correlated core | -1071.4412049 |
difference | -0.0329530 |
Energy (hartrees) | |
---|---|
frozen core | -1071.4060998 |
correlated core | -1071.4390791 |
difference | -0.0329793 |