zsupmat.doc 27KB Jun 05 2011 09:30:47 PM
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The difference between the 1 H nuclear shielding tensors (ppm downfield shift) for the non-bonded and bonded O- H protons in various diols, calculated at the.
MATRIX WITH THE DISCRETE VALUES FOR EACH ROTATION ANGLE AND ITS CORRESPONDING ENERGY VALUE FOR THE FIRST ROTATION FOR BASIC STRUCTURE. Labels in bold were not used in
Keto-enol relative energies and proton transfer energy barriers (in kcal mol ), both referred to the enol structure, for the ground state and the . and n *
Each isolated energy was doubled to account for the dimer energy at infinite separation and this value was used to calculate the interaction energies.. b Geometries were optimized
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
[r]
Hertwig, Wolfram Koch and Brian F.. Geometries were optimized at CCSD(T)/Basis
Wholesaler Management Berman Chapter 4.
