| |
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 | -721.4486485 |
| correlated core | -721.4572943 |
| difference | -0.0086458 |
| Energy (hartrees) | |
|---|---|
| frozen core | -721.4512906 |
| correlated core | -721.4598889 |
| difference | -0.0085984 |