| |
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 | -76.6720238 |
| correlated core | -76.6763632 |
| difference | -0.0043395 |
| Energy (hartrees) | |
|---|---|
| frozen core | -76.5592550 |
| correlated core | -76.5630892 |
| difference | -0.0038343 |