appendices.doc 261KB Jun 05 2011 09:30:46 PM
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Comparing these results with Figure 4(b) and Table I in the paper, we have that exactly the same regions on the grid search were obtained for each angle variation.. In this
The bond lengths were allowed to refine in an interval that was 0.05 Å larger than the maximum values of all occurences of the respective bond, the bond stretching force constants
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
bromide, compared to the scaled structures, gave rms differences of 0.004 Å and 1.16 degrees, 0.003 Å and 1.68 degrees, and 0.005 Å and 1.42 degrees, respectively, for the bond
The electrostatic potential points used are those of the merged sets of points used in the CHELP, CHELPG, and Merz-Kollman methods, except for the two copper complexes where
QCISD(T) energies at the MP2 optimized geometry and the B3LYP energies at the B3LYP optimized geometries, dipole moments calculated at the HF/6-31G* level of theory are in Debyes... a
The financial ratio comparison for the adjusted column did not calculate all ratios correctly. This update fixes
The essential thing is not conquering but fighting well." How does this compare to the idea of the ancient Olympics held in Greece.. Ans: Winning was everything to the
