| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5385200 | Chemical Physics Letters | 2010 | 5 Pages |
Abstract
⺠Gaussian-4 theory using QCISD/MG3 geometries has good accuracy for reaction barriers. ⺠The method has an average absolute deviation of 0.71 kcal/mol for 76 barrier heights. ⺠G4 theory using B3LYP/6-31G(2df,p) geometries has a larger average absolute deviation.
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Authors
Larry A. Curtiss, Paul C. Redfern, Krishnan Raghavachari,