suppmat334. 33KB Jun 05 2011 09:30:47 PM
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Conformational energy with soft empirical (red dashes lines) and MMFF94s van der Waals (blue dotted lines) “1-5,1-6” repulsion potential is calculated at different values of
Given that some of the listed experimental values are wrong, it is fair to ask how a choice
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
bThis imaginary frequency arises from selecting the force field stationary state with the geometry closest to the corresponding ab initio structure for comparison.. In this case
Table with details of the experimental structures used for the force field refinement For the definition of structural parameters see Chart
Supplementary material: MP2(full)/6-31G* optimized geometries of the different compounds. included in
Hertwig, Wolfram Koch and Brian F.. Geometries were optimized at CCSD(T)/Basis
What is the number of degrees of freedom for an N-stage countercurrent cascade of non-adiabatic
