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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 | -579.1471131 |
correlated core | -579.2782489 |
difference | -0.1311358 |
Energy (hartrees) | |
---|---|
frozen core | -579.1797421 |
correlated core | -579.3032040 |
difference | -0.1234619 |
Energy (hartrees) | |
---|---|
frozen core | -579.2126706 |
correlated core | -579.3391999 |
difference | -0.1265293 |
Energy (hartrees) | |
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frozen core | -579.1944754 |
correlated core | -579.3204464 |
difference | -0.1259710 |