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 | -579.7824726 |
correlated core | -579.8024131 |
difference | -0.0199405 |
Energy (hartrees) | |
---|---|
frozen core | -579.8154752 |
correlated core | -579.8355226 |
difference | -0.0200474 |
Energy (hartrees) | |
---|---|
frozen core | -579.8432218 |
correlated core | -579.8634532 |
difference | -0.0202314 |
Energy (hartrees) | |
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frozen core | -579.8277503 |
correlated core | -579.8479060 |
difference | -0.0201556 |