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 | -579.7744024 |
correlated core | -579.8471298 |
difference | -0.0727273 |
Energy (hartrees) | |
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frozen core | -579.8083800 |
correlated core | -579.8812509 |
difference | -0.0728709 |
Energy (hartrees) | |
---|---|
frozen core | -579.8301137 |
correlated core | -579.9031143 |
difference | -0.0730006 |
Energy (hartrees) | |
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frozen core | -579.8169221 |
correlated core | -579.8898582 |
difference | -0.0729361 |