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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 | -579.0822526 |
correlated core | -579.0944287 |
difference | -0.0121761 |
Energy (hartrees) | |
---|---|
frozen core | -579.1175058 |
correlated core | -579.1294208 |
difference | -0.0119150 |
Energy (hartrees) | |
---|---|
frozen core | -579.1474238 |
correlated core | -579.1595902 |
difference | -0.0121664 |
Energy (hartrees) | |
---|---|
frozen core | -579.1299940 |
correlated core | -579.1421449 |
difference | -0.0121509 |