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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 | -580.4270563 |
correlated core | -580.7570191 |
difference | -0.3299627 |
Energy (hartrees) | |
---|---|
frozen core | -580.4282610 |
correlated core | -580.7582901 |
difference | -0.3300291 |
Energy (hartrees) | |
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frozen core | -580.3908598 |
correlated core | -580.7221491 |
difference | -0.3312893 |