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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 | -580.4462413 |
correlated core | -580.5772542 |
difference | -0.1310129 |
Energy (hartrees) | |
---|---|
frozen core | -580.4473882 |
correlated core | -580.5779405 |
difference | -0.1305523 |
Energy (hartrees) | |
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frozen core | -580.4116008 |
correlated core | -580.5452799 |
difference | -0.1336791 |