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f! PNL
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alongd committed Oct 15, 2023
1 parent 5dd1fad commit 06303e8
Showing 1 changed file with 0 additions and 17 deletions.
17 changes: 0 additions & 17 deletions input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
Original file line number Diff line number Diff line change
Expand Up @@ -4336,23 +4336,6 @@
""",
)

entry(
index = 242,
label = 'N2H3 + NH2 <=> H2NN(T) + NH3',
kinetics = Arrhenius(A=(3.10e+00, 'cm^3/(mol*s)'), n=3.43, Ea=(-8.2, 'kJ/mol'),
T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
longDesc =
u"""
Calculated by alongd (xq1453)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol
Added as training reaction to H-Abstraction
""",
)

entry(
index = 244,
label = 'N3 <=> H2NN(S) + NH3',
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