Notes on Barrier Heights calculated using PM7-TS

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The method used in predicting barrier heights, PM7-TS, was parameterized using the reactions listed in Barrier Heights.  Because the training set and the survey set were the same, the errors are small, but the predictive power is also likely to be low.  When more reference data are available, it can be used in a re-parameterization.

All ground and transition state geometries were optimized using PM7