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 | -579.0869046 |
correlated core | -579.1520869 |
difference | -0.0651823 |
Energy (hartrees) | |
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frozen core | -579.1219120 |
correlated core | -579.1872100 |
difference | -0.0652980 |
Energy (hartrees) | |
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frozen core | -579.1527499 |
correlated core | -579.2190580 |
difference | -0.0663081 |
Energy (hartrees) | |
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frozen core | -579.1344604 |
correlated core | -579.2004156 |
difference | -0.0659552 |