Table 1.

Dissociation Energy (in eV) of Fragmentation Channels of [Mo₄O₁₃]²⁻ Observed in the Experiment, along with Dissociated Molecules used to Calculate the Dissociation Energy. Calculated Using the ωB97XD, B3LYP, and M06 Functionals along with the def2TZVP Basis Set. All Listed Ions were Observed during the CID Experiment unless Indicated Otherwise

	Precursor		Fragment 1		Fragment 2		Fragment 3	E ωB97XD	E B3LYP	E M06
1.1	[Mo4O13]2−	→	[Mo3O10]2−	+	[MoO3]			4.29	3.94	4.37
1.2	[Mo4O13]2−	→	[Mo2O7]2−	+	[MoO3]	+	[MoO3]	9.05	8.53	8.98
1.2’	[Mo4O13]2−	→	[Mo2O7]2−	+	[Mo2O6]			4.22	3.92	4.31
1.3	[Mo4O13]2−	→	[Mo2O7]−	+	[Mo2O6]−			2.57	2.14	2.41
1.4	[Mo4O13]2−	→	[Mo2O6]−	+	[MoO4]−	+	[MoO3]	6.41	5.78	6.25
1.5	[Mo4O13]2−	→	[Mo2O7]−	+	[MoO3]−	+	[MoO3]	7.62	7.00	7.50
1.6	[Mo4O13]2−	→	[Mo3O9]−	+	[MoO4]−			2.06	1.70	2.14
1.7	[Mo4O13]2−	→	[Mo3O10]−	+	[MoO3]−			3.75	3.41	3.68
1.8	[Mo4O13]2−	→	[Mo3O10]−	+	[MoO3]	+	e−	6.84	6.62	6.65
1.9	[Mo4O13]2−	→	[Mo2O8]−	+	[Mo2O5]−a			6.54	6.12	6.34
1.10	[Mo4O13]2− + O2	→	[Mo2O8]−	+	[Mo2O7]−			1.73	1.33	1.55
1.11	[Mo4O13]2− + H2O	→	[HMo2O7]−	+	[HMo2O7]−			− 1.18	− 1.33	− 1.14

^a[Mo₂O₅]⁻ was not observed in the experiment