Reply to the 'Comment on "Realization of the Zn 3+ oxidation state"' by Y. Shang, N. Shu, Z. Zhang, P. Yang and J. Xu, Nanoscale , 2022, 14 , DOI: 10.1039/D1NR07031B.

In a recent paper (https://doi.org/10.1039/D1NR02816B), we suggested that Zn can assume a +3-oxidation state when interacting with super-electrophilic clusters, BeB 11 (CN) 12 and BeB 23 (CN) 22 . In a comment to our paper (https://doi.org/10.1039/D1NR07031B), Shang et al. have questioned this suggestion. Using density functional theory with the TPSSh functional and def2-SVP basis sets in the Gaussian16 software and semiempirical localized orbital bonding analysis (LOBA), the authors have made three major claims: (1) the oxidation state of Zn in Zn[BeB 11 (CN) 12 ] and Zn[BeB 23 (CN) 22 ] is +2; (2) electron affinities are not reliable to probe the oxidation states; and (3) our results are "misleading" because these are based on the VASP code. According to these authors, VASP is not suitable for small clusters because it uses projected augmented wave (PAW) pseudopotentials. In the following, we show that these claims are invalid, caused by both misunderstanding and the authors' use of a lower-level theory.