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 | -580.3783854 |
correlated core | -580.3945477 |
difference | -0.0161624 |
Energy (hartrees) | |
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frozen core | -580.3801629 |
correlated core | -580.3963006 |
difference | -0.0161377 |
Energy (hartrees) | |
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frozen core | -580.3467374 |
correlated core | -580.3635003 |
difference | -0.0167629 |