. 2022 Sep 28;28(10):333. doi: 10.1007/s00894-022-05211-x

Table 3.

$E_{i}$ : Interaction energy (Hartree) between modified polymer and metal atom. Calculated to M06/6-311G(d,p)

Molecule	Metal	$E_{i}$	Molecule	Metal	$E_{i}$	Molecule	Metal	$E_{i}$
AACA-1-GM3	Ca	0.965729	AGA-2-GM2	Ca	0.944139	MGA-1-GM2	Ca	0.987918
	Zn	1.125804		Zn	1.120595		Zn	1.140861
	Al	1.558237		Al	1.550672		Al	1.566133
AADH-1-GM3	Ca	0.964736	AH-2-GM2	Ca	0.95241	MH-1-GM3	Ca	0.963901
	Zn	1.161891		Zn	1.139624		Zn	1.140749
	Al	1.613027		Al	1.588899		Al	1.539402
AADOH-3-GM3	Ca	0.966217	EU-2-GM3	Ca	0.944463	NMP-1-GM2	Ca	0.979992
	Zn	1.168629		Zn	1.139819		Zn	1.146478
	Al	1.721253		Al	1.220413		Al	1.696044
ABA-1-GM2	Ca	0.962179	MBA-1-GM2	Ca	0.963159	NVC-1-GM2	Ca	1.001583
	Zn	1.134088		Zn	1.131577		Zn	1.146076
	Al	1.576354		Al	1.567417		Al	1.291851
AG-1-GM1	Ca	0.972577	MG-1-GM1	Ca	0.969037	NVP-1-GM2	Ca	0.967644
	Zn	1.147477		Zn	1.149828		Zn	1.136887
	Al	1.597945		Al	1.654396		Al	1.145604