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Figure 2
The solid-state VCD spectra. Lower traces: measured for (Ia)[link] (green in the electronic version of the journal) and (Ib)[link] (red dashed). Upper traces: calculated for (Ia)[link] 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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