Wednesday, November 27, 2013

Gaussian transition state scan input file


#P HF/6-31G(d) opt=Z-Matrix

HCN to CNH isomerization pathway, HF/6-31G(d)

0 1
N1
C2  1  r2
H3  2  r3  1  a3

r2=1.2
r3=1.1
a3=170.0 S  16  -10.0

No comments:

Post a Comment