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 | -1590.9157167 |
correlated core | -1591.0568301 |
difference | -0.1411134 |
Energy (hartrees) | |
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frozen core | -1590.9652005 |
correlated core | -1591.1053301 |
difference | -0.1401296 |
Energy (hartrees) | |
---|---|
frozen core | -1590.9652005 |
correlated core | -1591.1053302 |
difference | -0.1401297 |