. 2023 Nov 15;127(47):22880–22888. doi: 10.1021/acs.jpcc.3c04991

Table 1. Predicted Formation Energies (in eV) for Vacancies in Li₂S at the DFT and ReaxFF Levels for the Reactions Adopted in the Training Set.

vacancy	PBE0_BS1	PBE0_BS2	M06-2XBS2	ReaxFF
Li	5.971	6.030	6.336	5.943
S(S₈)	5.389	5.452	5.992	5.341
Li₂S trivac.	7.315	7.516	8.198	6.793
Li⁺–LiS^–	3.067	3.033	3.134	2.901

Table 1. Predicted Formation Energies (in eV) for Vacancies in Li2S at the DFT and ReaxFF Levels for the Reactions Adopted in the Training Set.