Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
Energy (hartrees) | |
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frozen core | -579.8050839 |
correlated core | -579.9016829 |
difference | -0.0965991 |
Energy (hartrees) | |
---|---|
frozen core | -579.8373348 |
correlated core | -579.9342837 |
difference | -0.0969490 |
Energy (hartrees) | |
---|---|
frozen core | -579.8673675 |
correlated core | -579.9647691 |
difference | -0.0974016 |
Energy (hartrees) | |
---|---|
frozen core | -579.8514763 |
correlated core | -579.9486663 |
difference | -0.0971900 |