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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 | -577.1550131 |
correlated core | -577.1663465 |
difference | -0.0113335 |
Energy (hartrees) | |
---|---|
frozen core | -577.1560709 |
correlated core | -577.1674232 |
difference | -0.0113523 |
Energy (hartrees) | |
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frozen core | -577.1002562 |
correlated core | -577.1118075 |
difference | -0.0115513 |