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. 2023 May 2;13(19):13324–13336. doi: 10.1039/d3ra01834b

Torsional parameters of harmonic potential applied in this work.

Torsional
Species i Species j Species k Species l K (kcal mol−1) d n
C3 N C3 H 0.0889 1 3
C2 N C3 H 0.0889 1 3
C3 N C2 C2 0.0889 1 3
C3 N C2 H 0.0889 1 3
N C2 C2 C2 0.1581 1 3
N C2 C2 H 0.1581 1 3
C2 C2 C2 H 0.1581 1 3
H C2 C2 H 0.1581 1 3
C2 C2 C2 C2 0.1581 1 3
C3 C2 C2 C2 0.1581 1 3
C3 C2 C2 H 0.1581 1 3
H C3 C2 C2 0.1581 1 3
H C3 C2 H 0.1581 1 3