Table 1.

Experimentally determined peak positions for fragments observed in dissociative electron attachment to Mo(CO)₆, compared to literature values [19–20] and the respective thermochemical threshold values calculated at PBE0/ma-def2-TZVP level of theory.

Anion	Calculated threshold PBE0/ma-def2-TZVP (eV)	Ion yield peaks current study (eV)	Ion yield peaks [19] (eV)	Ion yield peaks [20] (eV)
[Mo(CO)5]−	−0.2	0.4	2.2	0.4
[Mo(CO)4]−	1.8	1.6 and 3.2	3.0	3.0
[Mo(CO)3]−	3.9	3.7 and 4.4	4.1	3.9 and 4.7
[Mo(CO)2]−	6.6	8.1	7.5	10