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 | -579.1505350 |
correlated core | -579.4804280 |
difference | -0.3298930 |
Energy (hartrees) | |
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frozen core | -579.1842707 |
correlated core | -579.5144568 |
difference | -0.3301861 |
Energy (hartrees) | |
---|---|
frozen core | -579.2106822 |
correlated core | -579.5422915 |
difference | -0.3316093 |
Energy (hartrees) | |
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frozen core | -579.1955649 |
correlated core | -579.5267537 |
difference | -0.3311887 |