return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare single point energy with optimization at higher level

This comparison is the energy difference between a calculation where the geometry was calculated at a lower level with a single point calculation at a higher level, versus the energy obtained when the geometry is optimized at a higher level.

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Species in the CCCBDB