Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577573 | Chemical Physics Letters | 2005 | 4 Pages |
Abstract
We have improved our multi-level electronic structure methods MLSEn for calculating the atomization energies and reaction energy barriers for neutral systems by using improved correlation-consistent basis sets for second-row elements. The re-parameterization of the improved methods MLSEn + d was based on updated databases of 109 atomization energies, 38 hydrogen-transfer barrier heights, and 22 neutral reaction barrier heights from a recently developed database of non-hydrogen-transfer reactions. The improved methods perform very well on all three types of energies with mean unsigned errors of 0.70, 0.87, and 0.69 kcal/mol by the MLSE4 + d method.
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Authors
Tsung-Hui Li, Hui-Ru Chen, Wei-Ping Hu,