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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 | -581.0930195 |
correlated core | -581.1318165 |
difference | -0.0387971 |
Energy (hartrees) | |
---|---|
frozen core | -581.0936363 |
correlated core | -581.1323197 |
difference | -0.0386834 |
Energy (hartrees) | |
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frozen core | -581.0574568 |
correlated core | -581.0970315 |
difference | -0.0395747 |