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 | -579.1651431 |
correlated core | -579.2948096 |
difference | -0.1296665 |
Energy (hartrees) | |
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frozen core | -579.1985744 |
correlated core | -579.3211088 |
difference | -0.1225344 |
Energy (hartrees) | |
---|---|
frozen core | -579.2269874 |
correlated core | -579.3525034 |
difference | -0.1255160 |
Energy (hartrees) | |
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frozen core | -579.2109927 |
correlated core | -579.3360736 |
difference | -0.1250809 |