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 | -581.0619613 |
correlated core | -581.1348270 |
difference | -0.0728657 |
Energy (hartrees) | |
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frozen core | -581.0634305 |
correlated core | -581.1363315 |
difference | -0.0729009 |
Energy (hartrees) | |
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frozen core | -581.0258561 |
correlated core | -581.0989869 |
difference | -0.0731308 |