| |
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 | -721.5300407 |
| correlated core | -721.5883153 |
| difference | -0.0582747 |
| Energy (hartrees) | |
|---|---|
| frozen core | -721.5304470 |
| correlated core | -721.5888703 |
| difference | -0.0584232 |