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 | -1590.5243792 |
correlated core | -1590.5645708 |
difference | -0.0401916 |
Energy (hartrees) | |
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frozen core | -1590.5582814 |
correlated core | -1590.5987496 |
difference | -0.0404682 |
Energy (hartrees) | |
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frozen core | -1590.5580978 |
correlated core | -1590.5986097 |
difference | -0.0405119 |