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. 2014 Jul 2;118(29):5407–5418. doi: 10.1021/jp503222v

Figure 5.

Figure 5

(a) Experimental IRMPD and (b) predicted spectra for [MoO(mnt)2]2–. Theoretical frequencies were generated at B3LYP/6-311+G(d) level of theory using a singlet spin state and are scaled by a factor of 0.96.