suppmat1604.doc 77KB Jun 05 2011 09:30:47 PM
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Mono-Protonated Tripodal Carbenes.
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Partial atomic charges were obtained using CHELPG to fit the charges to the quantum mechanical electrostatic potential computed from ab initio 6-31G** wave functions calculated with
TABLE S1: Z-matrix of Geometric Parameters a (Bond in Å, Angle and Torsion in degree) for the HF/6-31G* Fully-Optimized Minimum-Energy Structures of DP, MDP, and TP.. Molecule Bond
The electronic energies calculated by
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XP users need to download a compatible version of Java Virtual Machine and update their version of QuickTime to 6.0 to be able to this program.. Instructions for doing
