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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 | -579.0960242 |
correlated core | -579.1086977 |
difference | -0.0126735 |
Energy (hartrees) | |
---|---|
frozen core | -579.1330177 |
correlated core | -579.1454443 |
difference | -0.0124267 |
Energy (hartrees) | |
---|---|
frozen core | -579.1574766 |
correlated core | -579.1700773 |
difference | -0.0126007 |
Energy (hartrees) | |
---|---|
frozen core | -579.1425082 |
correlated core | -579.1551169 |
difference | -0.0126088 |