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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 | -580.3228124 |
correlated core | -580.3887114 |
difference | -0.0658989 |
Energy (hartrees) | |
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frozen core | -580.3241462 |
correlated core | -580.3901635 |
difference | -0.0660173 |
Energy (hartrees) | |
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frozen core | -580.2865827 |
correlated core | -580.3534946 |
difference | -0.0669119 |