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. Author manuscript; available in PMC: 2010 Jan 1.
Published in final edited form as: J Chem Theory Comput. 2009 Jan 1;5(1):1–22. doi: 10.1021/ct800318h

Table 3.

Computed overlap integrals using the MOVB wave functions at the reactant complex (RS), transition state (TS), and product complex (PS) geometries optimized at the HF level.

z VDC-MOVB CDC-MOVB
RS 0.853 0.605
TS 0.910 0.770
PS 0.938 0.659