Molecular Dynamics Simulations of CO₂ Molecules in ZIF-11 Using Refined AMBER Force Field

Table 1

The simulation and AMBER force field atom types and their corresponding partial charges of [C₇H₅N₂]⁻ and CO₂ molecules.

Simulation atoms	AMBER model	RESP charges (𝑒)
C1	CR	0.582
N	NA	−0.901
C2	CC	0.400
C3	CA	−0.367
C4	CA	−0.279
H1	HC	0.001
H3	HA	0.200
H4	HA	0.155
Zn^2+	Zn^2+	2.000
C	C	0.596
O	O	−0.298