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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 | -580.3566912 |
correlated core | -580.3696326 |
difference | -0.0129415 |
Energy (hartrees) | |
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frozen core | -580.3579582 |
correlated core | -580.3707853 |
difference | -0.0128271 |
Energy (hartrees) | |
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frozen core | -580.3250108 |
correlated core | -580.3376940 |
difference | -0.0126833 |