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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 | -579.0312420 |
correlated core | -579.0523072 |
difference | -0.0210652 |
Energy (hartrees) | |
---|---|
frozen core | -579.0687830 |
correlated core | -579.0896007 |
difference | -0.0208177 |
Energy (hartrees) | |
---|---|
frozen core | -579.0857352 |
correlated core | -579.1069219 |
difference | -0.0211867 |
Energy (hartrees) | |
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frozen core | -579.0733499 |
correlated core | -579.0945473 |
difference | -0.0211974 |