. 2022 Jan 12;12(4):1998–2008. doi: 10.1039/d1ra07444j

Interaction energies corrected by both ZPE and BSSE (ΔE*, kJ mol⁻¹) of XZ-n and cooperative energies of XZ-2 (E_coop, kJ mol⁻¹) at CCSD(T)/6-311++G(3df,2dp)//MP2/6-311++G(3df,2dp).

Complex	ΔE*	Complex	ΔE*	E _coop	Complex	ΔE*
HO-1	−12.5	HO-2	−35.4	−14.1	HO-3	−59.6
FO-1	−12.5	FO-2	−38.0	−13.7	FO-3	−63.4
ClO-1	−12.2	ClO-2	−36.9	−13.4	ClO-3	−61.8
BrO-1	−12.1	BrO-2	−36.3	−13.0	BrO-3	−61.4
CH₃O-1	−15.3	CH₃O-2	−39.1	−14.7	CH₃O-3	−64.0
HS-1	−9.8	HS-2	−30.4	−13.6	HS-3	−52.8
FS-1	−10.6	FS-2	−32.0	−13.2	FS-3	−55.0
ClS-1	−10.5	ClS-2	−32.2	−13.3	ClS-3	−55.2
BrS-1	−10.6	BrS-2	−32.0	−13.2	BrS-3	−55.1
CH₃S-1	−11.7	CH₃S-2	−33.8	−13.9	CH₃S-3	−58.6
HSe-1	−9.8	HSe-2	−30.4	−13.4	HSe-3	−52.5
FSe-1	−11.0	FSe-2	−32.5	−13.2	FSe-3	−55.5
ClSe-1	−11.0	ClSe-2	−32.6	−13.4	ClSe-3	−55.6
BrSe-1	−10.9	BrSe-2	−32.5	−13.3	BrSe-3	−55.4
CH₃Se-1	−11.9	CH₃Se-2	−33.7	−13.6	CH₃Se-3	−58.2
HTe-1	−9.2	HTe-2	−29.2	−12.8	HTe-3	−50.8
FTe-1	−10.8	FTe-2	−31.7	−12.9	FTe-3	−54.2
ClTe-1	−10.8	ClTe-2	−31.9	−13.0	ClTe-3	−54.3
BrTe-1	−10.7	BrTe-2	−31.7	−12.9	BrTe-3	−54.3
CH₃Te-1	−11.1	CH₃Te-2	−32.3	−13.0	CH₃Te-3	−55.8

Interaction energies corrected by both ZPE and BSSE (ΔE*, kJ mol−1) of XZ-n and cooperative energies of XZ-2 (Ecoop, kJ mol−1) at CCSD(T)/6-311++G(3df,2dp)//MP2/6-311++G(3df,2dp).