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DP4 calculation: step 3
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Check assignments
Clicking on the Show Assignments button causes the program to display, for each isomer, which experimental shift it has matched up with which calculated shift. The program makes its assignments by matching up the shifts in order as far as possible but taking into account any assignments or partial assignments specified in the input data.
If you are not happy with the assignments that the program has made, you should adjust the assignments specified in the exerimental input (see step 2).
When you have the right assignments:
Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
S. G. Smith and J. M. Goodman J. Am. Chem. Soc. 2010, Accepted
DOI: 10.1021/ja105035r
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