Reply to the Comments on Planar Tetracoordinate Hydrogen: Pushing the Limit of Multicentre Bonding

Abstract

AbstractRecently, Huo et al. has commented on our communication (Angew. Chem. Int. Ed. 2024, 63, e202317312, DOI: 10.1002/anie.202317312), regarding the multireference character (MRC) of our proposed cluster. Their argument is based on small HOMO–LUMO gap, fractional occupation density (FOD) and CASPT2(12,13) calculations. They also proposed that the singlet planar In4H+ cluster cannot be observed. We present our calculations which reveals that some of their arguments are based on wrong interpretation of data and inadequate use of methodology. While we certainly agree with the strong physical ground of FOD, CASSF and CASPT2 methodology, we believe that such analysis for clusters is not adequate.