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 | -1590.6445248 |
correlated core | -1590.6689662 |
difference | -0.0244414 |
Energy (hartrees) | |
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frozen core | -1590.7003901 |
correlated core | -1590.7251214 |
difference | -0.0247313 |
Energy (hartrees) | |
---|---|
frozen core | -1590.7003901 |
correlated core | -1590.7251214 |
difference | -0.0247313 |