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. Author manuscript; available in PMC: 2011 Jul 13.
Published in final edited form as: J Chem Theory Comput. 2010 Jul 13;6(7):2242–2251. doi: 10.1021/ct1001686

Figure 1.

Figure 1

Computed potential energy profile along the minimum energy path (Rc = R[C – H ] − R[H – N] ) for the hydride transfer reaction between trimethylamine and flavin model using EH-MOVB(AM1) in red, AM1 in light blue, B3LYP/6-31G(d) in navy blue, and M06-2X/6-31G(d) in green.