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 | -39.9783761 |
correlated core | -39.9788305 |
difference | -0.0004544 |
Energy (hartrees) | |
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frozen core | -40.0105785 |
correlated core | -40.0110397 |
difference | -0.0004612 |