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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 | -579.1072353 |
correlated core | -579.1233264 |
difference | -0.0160911 |
Energy (hartrees) | |
---|---|
frozen core | -579.1438488 |
correlated core | -579.1589678 |
difference | -0.0151190 |
Energy (hartrees) | |
---|---|
frozen core | -579.1701994 |
correlated core | -579.1858505 |
difference | -0.0156510 |
Energy (hartrees) | |
---|---|
frozen core | -579.1547026 |
correlated core | -579.1702565 |
difference | -0.0155540 |