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Figure 1
The solid-state IR absorption spectra for (Ia)[link]. Lower trace: measured data (red in the electronic version of the journal). Upper traces: data calculated without water (model A; black dashed) or with water (model B; blue) at the cam-B3LYP/6-31G(d) theoretical level. A scaling factor correction of 0.94 was applied to the calculated frequencies.

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296
Volume 68| Part 7| June 2012| Pages o247-o252
doi:10.1107/S010827011202358X
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