Ab initio correlated study of the Al13H− anion: Isomers, their kinetic stability and vertical detachment energies

► Six Al13H− anion structures are characterized with correlated ab initio and DFT methods. ► Two most energetically favored and interconvertible Al13H− isomers are identified. ► These involve H in terminal and threefold-bridged sites of the icosahedral Al13−. ► The 'threefold-bridged' isomer is predicted to be kinetically unstable. ► CCSD(T)/aug-cc-pVTZ computed VDEs support the experimental assignment of Al13H− isomers.