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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 | -579.7400342 |
correlated core | -579.7474542 |
difference | -0.0074200 |
Energy (hartrees) | |
---|---|
frozen core | -579.7750464 |
correlated core | -579.7825765 |
difference | -0.0075301 |
Energy (hartrees) | |
---|---|
frozen core | -579.8016590 |
correlated core | -579.8093077 |
difference | -0.0076486 |
Energy (hartrees) | |
---|---|
frozen core | -579.7857159 |
correlated core | -579.7933187 |
difference | -0.0076028 |