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 | -77.0716811 |
correlated core | -77.0744382 |
difference | -0.0027571 |
Energy (hartrees) | |
---|---|
frozen core | -77.1482153 |
correlated core | -77.1508502 |
difference | -0.0026350 |