Dr. Rainer Glaser's IRC Paths Gallery
The SN2 Identity Reaction: Dinitrogen and Methyldiazonium Cation
Ab Initio Theoretical Level: MP2(full)/6-31G*

Source Data
STEP CSS FILE d(C-N)
[pm]
d(C-N')
[pm]
E(total)
[a.u.]
E(rel.)
[kcal/mol]
[MeNN]+ M c3v_min.log - 146.04 -148.666119 -
NN M nn_min.log - - -109.261574 -
S1-HS1 P c3v_35.log 350.0 146.05 -257.932237 -2.85
S1-HS1 P c3v_30.log 300.0 146.48 -257.933658 -3.74
S1-HS1 M c3v_pre.log 297.05 146.53 -257.933666 -3.75
S1-HS1 P c3v_28.log 280.0 147.02 -257.933275 -3.50
S1-HS1 P c3v_26.log 260.0 148.13 -257.931174 -2.18
S1-HS1 P c3v_24.log 240.0 150.48 -257.925743 1.22
S1-HS1 P c3v_22.log 220.0 157.40 -257.915077 7.92
S1-HS1 TS c3v_ts.log 207.42 207.42 -257.907005 12.98