Table 1 Calculation of force field transferability.

From: Mechanisms of curcumin adsorption in metal-substituted MOF-74 frameworks using DFT and MD simulations

 

COMPASS III

PBE-GGA

Bond length

(Å)

Bond angle

Bond length

(Å)

Bond angle

Mg@MOF-74

2.04

86.73°

2.02

87.16°

Zn@MOF-74

1.91

95.63°

1.94

91.58°

Ni@MOF-74

1.84

93.17°

18.7

91.82°

Mn@MOF-74

2.18

89.21°

2.30

91.45°

Co@MOF-74

1.96

90.48°

1.85

90.63°

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