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 | -100.1557163 |
correlated core | -100.1976069 |
difference | -0.0418907 |
Energy (hartrees) | |
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frozen core | -100.1599821 |
correlated core | -100.2012293 |
difference | -0.0412472 |
Energy (hartrees) | |
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frozen core | -100.1601622 |
correlated core | -100.2012839 |
difference | -0.0411216 |