Are you concerned about your choice of functional? Losing sleep over computing costs? Then look no further than OBC!
This article by Jonathan Goodman and Luis Simón, highlighted on the cover of OBC Issue 3, discusses the relative merits of twelve different DFT functionals for the geometry optimisation of organic transition state structures.
They concluded that despite more sophisticated (and therefore costly) functionals being available, B3LYP and related functionals are still capable of predicting transition states with an acceptable level of accuracy.
The full article is currently free to access until March – download it today for an end to your functional troubles!
How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals
Luis Simón and Jonathan M. Goodman
Org. Biomol. Chem., 2011, 9, 689-700
DOI: 10.1039/C0OB00477D, Paper
