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. 2020 Dec 16;21(1):597–607. doi: 10.1021/acs.cgd.0c01410

Table 4. Analysis of Interaction Energies of (CHI3)3 and [(CHI3)3]3 (in kcal mol–1)a.

system ΔEint ΔEsum ΔEsyn ΔEpair
(CHI3)3 –10.91 –9.86 –1.05 –3.28
[(CHI3)3]3 –11.27 –10.28 –0.99 –3.43
a

Refcode: IODOFO04. Computed at the ZORA-BLYP-D3(BJ)/TZ2P level.