Assignment of O–O and Mo=O Stretching Frequencies of Molybdenum/Tungsten Complexes Revisited

Table 2

Key vibration modes and their respective frequencies calculated at M06 with various basis sets.

Vibration mode	Expt.^[a]	M06/def2-SVP	M06/def2-SVPD	M06/def2-TZVP	M06/def2-TZVPD
	951	1042.41	1029.76	1028.21	1027.07
	877	1036.81	1038.37	1040.97	1040.26
OOP bending C–H of Cp	N/A	813.94	821.31	830.87	826.03
	565	637.30	626.28	635.75	634.37
		620.86	609.96	616.86	615.79

^[a]Based on assignment based on the work of Al-Ajlouni et al. [30].