Endohedral H2 storage of several BN nanocages was computationally determined.
PM6-DH2 performs as accurately as ωB97X-D and it is very much faster.
Endohedral H2 storage capacity of B96N96 is found to be12.01 wt%.
B24N24 and B48N48 are rather durable against H2 doping.
BN nanocages are good candidate for hydrogen storage materials.