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Added default values for wr/wp for Marcus Kinetics
Removed an invalid field in a Marcus type reaction in ORR.rms
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2 files changed

+3
-3
lines changed

2 files changed

+3
-3
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src/Calculators/Rate.jl

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Original file line numberDiff line numberDiff line change
@@ -44,8 +44,8 @@ export Arrheniusq
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n::K
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lmbd_i_coefs::Q
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lmbd_o::K
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wr::K
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wp::K
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wr::K = 0.0
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wp::K = 0.0
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beta::B
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unc::P = EmptyRateUncertainty()
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end

src/testing/ORR.rms

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@@ -218,7 +218,7 @@ Reactions:
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radicalchange: 0
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reactants: [H2O2A]
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type: ElementaryReaction
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- kinetics: {A: 6.0e12, lmbd_o: 100000.0, lmbd_i_coefs: [ 2.63844404e+03 9.64948798e+00 7.41268237e-03 -6.10277107e-06], beta: 1.2e10 ,n: 1.0, d: 0.0, type: Marcus}
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- kinetics: {A: 6.0e12, lmbd_o: 100000.0, lmbd_i_coefs: [ 2.63844404e+03 9.64948798e+00 7.41268237e-03 -6.10277107e-06], beta: 1.2e10 ,n: 1.0, type: Marcus}
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products: [HOOA]
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radicalchange: 0
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electronchange: -1

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