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 | -413.1418026 |
correlated core | -413.1846515 |
difference | -0.0428489 |
Energy (hartrees) | |
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frozen core | -413.1423961 |
correlated core | -413.1852335 |
difference | -0.0428374 |