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 | -15.4084899 |
correlated core | -15.4092915 |
difference | -0.0008016 |
Energy (hartrees) | |
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frozen core | -15.4067773 |
correlated core | -15.4076629 |
difference | -0.0008855 |
Energy (hartrees) | |
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frozen core | -15.4106257 |
correlated core | -15.4115061 |
difference | -0.0008804 |