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. Author manuscript; available in PMC: 2023 Apr 27.
Published in final edited form as: Appl Sci (Basel). 2022 Oct 18;12(20):10494. doi: 10.3390/app122010494

Table 2.

Optimized structures and interaction energies of CaS with several functional groups of interest in a cell. The smallest distance between calcium sulfide and the functional group as well as the Ca-S bond length are also indicated in the table.

System Interaction Energy (kJ/mol) Cas —Functional Group Minimum Distance (Å) Ca-S Bond Length (Å)
graphic file with name nihms-1882119-t0010.jpg −54.24167478 3.07175 2.59163
graphic file with name nihms-1882119-t0011.jpg −122.8815391 2.31069 2.59771
graphic file with name nihms-1882119-t0012.jpg −120.4922772 2.47496 2.59496
graphic file with name nihms-1882119-t0013.jpg −133.5407041 2.28822 2.60250
graphic file with name nihms-1882119-t0014.jpg −415.7639143 2.25230 2.80005
graphic file with name nihms-1882119-t0015.jpg −368.7580388 carboxylic acid: 2.10608
aromatic ring: 3.17687		 2.72777
graphic file with name nihms-1882119-t0016.jpg −199.9517525 3.00130 2.54327
graphic file with name nihms-1882119-t0017.jpg −399.4134555 2.42681 2.65120