Conference paper
BioDash: A semantic web dashboard for drug development
Eric K. Neumann, Dennis Quan
PSB 2006
The prediction made by high level ab initio theory (MP4/6-311G* //MP2/6-311G*+ZPE) that the prop-2-yl cation prefers a twisted structured with C symmetry is supported by the excellent and unique correspondence of the experimental and individual Gauge for Localized molecular Orbitals (IGLO) calculated 13C n.m.r. chemical shifts for that conformation.
Eric K. Neumann, Dennis Quan
PSB 2006
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