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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 | -580.1230796 |
correlated core | -580.1305130 |
difference | -0.0074333 |
Energy (hartrees) | |
---|---|
frozen core | -580.1247857 |
correlated core | -580.1322435 |
difference | -0.0074577 |
Energy (hartrees) | |
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frozen core | -580.0696327 |
correlated core | -580.0772031 |
difference | -0.0075704 |