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 | -77.0932777 |
correlated core | -77.1387856 |
difference | -0.0455079 |
Energy (hartrees) | |
---|---|
frozen core | -77.1319351 |
correlated core | -77.1764074 |
difference | -0.0444723 |