Computational evaluation of the relative production yields in the X@C74 series (X = Ca, Sr, Ba)

The Letter reports computations for Ca@C74, Sr@C74 and Ba@C74 based on encapsulation into the isolated pentagon rule (IPR) C74 cage. Their production abundances are estimated using the encapsulation Gibbs-energy terms and saturated metal pressures. The saturated pressures can substantially modulate the yields.