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

Table 3

Results at M06 with various basis sets as indicated in the table.

Basis set		/cm^−1	/cm^−1		Mo=O/Å
Mo	Non-Mo
LANL2TZ(f)	6-311 + G(d,p)	1000.02	1027.54	−27.52	1.669
	ACCT	1011.06	1040.92	−29.86	1.669
LANL2DZmod	6-311 + G(d,p)	987.63	1022.78	−35.15	1.695
	ACCT^[a]	1010.59	1040.99	−30.4	1.684

^[a]Invoked via the keyword “aug-cc-pVTZ” in Gaussian 09.