5b Formonitrile imine plus acetylene TS

5b Formonitrile imine plus acetylene TS 21 5b Formonitrile imine plus acetylene TS

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#	Species	Formula
11	hc10 - Cyclonona-1,4,7-triene TS	C9H12
12	hc9 - Two cyclopentadiene TS	C10H12
13	hc11 - Cycloduodeca-1,5,9-triene TS	C12H18
14	HCN - HNC TS	HCN
15	6b Formonitrile Ylide plus acetylene TS	C4H5N
16	6a Formonitrile Ylide plus ethylene TS	C4H7N
17	9b Formoazomethine Ylide plus acetylene TS	C4H7N
18	9a Formoazomethine Ylide plus ethylene TS	C4H9N
19	H plus N2 - HN2 TS	HN2
20	3b Diazomethane plus acetylene TS	C3H4N2
21	5b Formonitrile imine plus acetylene TS	C3H4N2
22	3a Diazomethane plus ethylene TS	C3H6N2
23	5a Formonitrile imine plus ethylene TS	C3H6N2
24	8b Formoazomethine imine plus acetylene TS	C3H6N2
25	8a Formoazomethine imine plus ethylene TS	C3H8N2
26	2b Hydrazoic acid plus acetylene TS	C2H3N3
27	2a Hydrazoic acid plus ethylene TS	C2H5N3
28	H plus CO - HCO TS	HCO
29	OH plus CH4 - H2O plus CH3 TS	CH5O
30	4b Fulminic acid plus acetylene TS	C3H3NO
31	4a Fulminic acid plus ethylene TS	C3H5NO

ΔH_f: 8.5 kcal/mol, REF: Ess, D. H., Houk, K. N., Activation Energies of Pericyclic Reactions ... J. Phys. Chem. A 109 9542-9553 2005

  

      5b Formonitrile imine plus acetylene TS
      h=8.5+"5b Formonitrile imine plus acetylene" hr=eh2005
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.23400000  1    0.0000000  0    0.0000000  0     1     0     0
  N     2.11779300  1  103.7842750  1    0.0000000  0     1     2     0
  N     1.27679600  1   99.5156150  1    3.9936460  1     3     1     2
  C     1.20897300  1  132.9083110  1   -8.6540140  1     4     3     1
  H     1.03554500  1  168.9078080  1 -173.1389520  1     1     2     3
  H     1.03122300  1  164.7688450  1 -179.3655210  1     2     1     3
  H     1.03876900  1  150.9934480  1 -159.2552250  1     5     4     3
  H     1.01137900  1  124.2236360  1  132.5102920  1     3     1     4