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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 | -579.7751522 |
correlated core | -579.7793929 |
difference | -0.0042407 |
Energy (hartrees) | |
---|---|
frozen core | -579.8092787 |
correlated core | -579.8134547 |
difference | -0.0041761 |
Energy (hartrees) | |
---|---|
frozen core | -579.8370648 |
correlated core | -579.8412328 |
difference | -0.0041680 |
Energy (hartrees) | |
---|---|
frozen core | -579.8218743 |
correlated core | -579.8260729 |
difference | -0.0041986 |