Original Calculations LAQNOH

Calculations were preformed for the compound LAQNOH.

Without the cations, everything went smoothly - OMMAX1 and OMMAX2 did not have to be increased for the CTRL file to converge. RMAXS was increased to 5.

With the cations, OMMAX1 and OMMAX2 was increased to .19 .21 .23 and .47 .52 .57, respectively. RMAXS was increased to 5.

page revision: 2, last edited: 13 Apr 2010 17:06
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