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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 | -580.4315630 |
correlated core | -580.5557116 |
difference | -0.1241487 |
Energy (hartrees) | |
---|---|
frozen core | -580.4322081 |
correlated core | -580.5559784 |
difference | -0.1237703 |
Energy (hartrees) | |
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frozen core | -580.3980057 |
correlated core | -580.5257463 |
difference | -0.1277406 |