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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 | -580.3658530 |
correlated core | -580.3792702 |
difference | -0.0134172 |
Energy (hartrees) | |
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frozen core | -580.3678370 |
correlated core | -580.3811287 |
difference | -0.0132917 |
Energy (hartrees) | |
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frozen core | -580.3329851 |
correlated core | -580.3461028 |
difference | -0.0131177 |