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 | -579.0085051 |
correlated core | -579.0322355 |
difference | -0.0237304 |
Energy (hartrees) | |
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frozen core | -579.0424885 |
correlated core | -579.0666825 |
difference | -0.0241941 |
Energy (hartrees) | |
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frozen core | -579.0685862 |
correlated core | -579.0932018 |
difference | -0.0246156 |
Energy (hartrees) | |
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frozen core | -579.0524848 |
correlated core | -579.0768893 |
difference | -0.0244045 |