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 | -579.1656504 |
correlated core | -579.2990596 |
difference | -0.1334092 |
Energy (hartrees) | |
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frozen core | -579.1994035 |
correlated core | -579.3254896 |
difference | -0.1260861 |
Energy (hartrees) | |
---|---|
frozen core | -579.2277518 |
correlated core | -579.3566739 |
difference | -0.1289221 |
Energy (hartrees) | |
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frozen core | -579.2117848 |
correlated core | -579.3400932 |
difference | -0.1283084 |