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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 | -579.1214616 |
correlated core | -579.2529892 |
difference | -0.1315275 |
Energy (hartrees) | |
---|---|
frozen core | -579.1516779 |
correlated core | -579.2764252 |
difference | -0.1247473 |
Energy (hartrees) | |
---|---|
frozen core | -579.1821891 |
correlated core | -579.3094854 |
difference | -0.1272963 |
Energy (hartrees) | |
---|---|
frozen core | -579.1666269 |
correlated core | -579.2932732 |
difference | -0.1266462 |