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 |