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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 | -580.4643704 |
correlated core | -580.5654214 |
difference | -0.1010511 |
Energy (hartrees) | |
---|---|
frozen core | -580.4652389 |
correlated core | -580.5653747 |
difference | -0.1001358 |
Energy (hartrees) | |
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frozen core | -580.4277750 |
correlated core | -580.5275567 |
difference | -0.0997817 |