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

Table 8

Results of asymmetric and symmetric Mo=O stretches for at various levels of theory. See Figure 5.

Methods	/cm^−1	/cm^−1
MP2/def2-SVP	828.52	808.83	19.69
MP2/def2-SVPD	772.78	768.95	3.83
MP2/def2-TZVP	810.13	799.53	10.6
MP2/def2-TZVPD	786.31	789.21	−2.9
MP2/def2-QZVPD	783.53	789.82	−6.29
CCSD(T)/def2-SVP^[a]	839.60, 840.17, 840.27	872.13	−32 (840–872)
M06L/def2-SVP	843.69	874.91	−31.22
M06L/def2-SVPD	818.43	860.74	−42.31
M06L/def2-TZVP	817.71	864.85	−47.14
M06L/def2-TZVPD	807.75	863.15	−55.4

^[a]The optimized geometry does not have a symmetry.