On 06/17/2015 08:36 AM, Peter Shenkin wrote: > "We could consider some quantum-mechanical calculations " > > Yes! for the question of "the true nature" of the molecule. But that not > need not affect the way canonicalization is done.
Again, define "canonical". If you insist on using kekule form in a binary computer, you'll have to have 2 distinctly different canonical benzenes. That's just how a binary computer works. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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