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 | -579.1612597 |
correlated core | -579.2803946 |
difference | -0.1191350 |
Energy (hartrees) | |
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frozen core | -579.1950729 |
correlated core | -579.3106724 |
difference | -0.1155995 |
Energy (hartrees) | |
---|---|
frozen core | -579.2225512 |
correlated core | -579.3395327 |
difference | -0.1169815 |
Energy (hartrees) | |
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frozen core | -579.2068663 |
correlated core | -579.3237475 |
difference | -0.1168811 |