Biomedical Engineering Reference
In-Depth Information
12 -93.14313 0.48621 0.00000 -0.24970 -0.60087
13
-
93.14485 0.58614 0.00000
-
0.25393
-
0.60301
The first part of this fragment shows the final geometry optimization, followed by all 13
points along the IRC path. Point 1 is seen to correspond to HCN, point 7 to the transition
state and point 13 to HNC which demonstrates that the transition state really does join HCN
and HNC.
References
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