. 2022 Dec 7;7(50):46183–46202. doi: 10.1021/acsomega.2c04319

Table 2. Benchmarking of the Binding Energy of Al₁₂N₁₂ and Alkali Metals Calculated at M062X-D3 and PBE0-D3.

System	M062X-D3	PBE0-D3	DSDPBEP86
Al₁₂N₁₂–K	–0.67777	–0.93497	–0.39961
Al₁₂N₁₂–Li	–1.03613	–1.21044	–0.8404
Al₁₂N₁₂–Na	–0.54208	–0.74962	–0.46492
Al₁₂N₁₂–K⁺	–6.94874	–6.27496	–6.6269
Al₁₂N₁₂–Li⁺	–7.41305	–6.77519	–7.10554
Al₁₂N₁₂–Na⁺	–6.95205	–6.30024	–6.61395

Table 2. Benchmarking of the Binding Energy of Al12N12 and Alkali Metals Calculated at M062X-D3 and PBE0-D3.