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 | -579.1500152 |
correlated core | -579.4798387 |
difference | -0.3298235 |
Energy (hartrees) | |
---|---|
frozen core | -579.1834578 |
correlated core | -579.5135934 |
difference | -0.3301356 |
Energy (hartrees) | |
---|---|
frozen core | -579.2104296 |
correlated core | -579.5419845 |
difference | -0.3315549 |
Energy (hartrees) | |
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frozen core | -579.1951471 |
correlated core | -579.5262758 |
difference | -0.3311287 |