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 | -169.3727253 |
correlated core | -169.3720736 |
difference | 0.0006517 |
Energy (hartrees) | |
---|---|
frozen core | -169.3727253 |
correlated core | -169.3834764 |
difference | -0.0107510 |
Energy (hartrees) | |
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frozen core | -169.3670698 |
correlated core | -169.3778046 |
difference | -0.0107348 |