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 | -15.4020689 |
correlated core | -15.4168227 |
difference | -0.0147538 |
Energy (hartrees) | |
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frozen core | -15.4000660 |
correlated core | -15.4148635 |
difference | -0.0147974 |
Energy (hartrees) | |
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frozen core | -15.4023167 |
correlated core | -15.4170943 |
difference | -0.0147776 |