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

Table 11

RMSD of predicted fundamental frequency of Mo=O and O–O stretch.

	Mo=O	O–O
RMSD (cm^−1) at M06L/def2-TZVP	40.45	80.72
RMSD (cm^−1) scaled with linear model^[a]	15.05	41.75
RMSD (cm^−1) scaled with a factor of 0.9613	15.43	44.66
RMSD (cm^−1) scaled with a factor of 0.9595	15.49	43.38

^[a]Linear equation is with a of 0.5801.