Simulation results (total energy, adsorption energy, rigid absorption energy, and deformation energies) in vacuum.

Structures	CS–H4	CS–H5	CS–H6
Total energy	−244.21576	−267.4052	−246.99164
Adsorption energy	−321.14876	−291.1181	−323.92464
Rigid adsorption energy	−229.01	−196.66	−232.17
Deformation energy	−92.14	−94.46	−91.75
Inh: dEad/dNi	−321.15	−291.12	−323.92