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Accessibility information
Author(s):   Coote, M.L.; Collins, M.A.; Radom, L.
Title:   Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax
Journal:   Mol. Phys.
Volume:   101
Page(s):   1329 - 1338
Year:   2003
Reference type:   Journal article
Squib:   2003COO/COL1329-1338

Associated entries:

Search Results


Rate expression:  k(T) = A (T/298 K)n e-Ea/RT
Rate expression units:
First order:  s-1
Second order:  cm3/molecule s
Third order:  cm6/molecule2 s
R = 8.314472 J / mole K
Energy Units J   Molecular Units Molecule
Pressure Units bar   Temperature Units K
Base Volume Unit cm   Reference Temperature 298.0
Evaluation Temperature 298.0

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| |
Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   k(298.00 K)   Order
    2003COO/COL1329-1338   CH4 + ·CH3CH4 + ·CH3                     2
    2003COO/COL1329-1338   CH3CN + ·CH3CH4 + CH2CN                     2
    2003COO/COL1329-1338   CH3F + ·CH3CH4 + ·CH2F                     2
    2003COO/COL1329-1338   CH3Li + ·CH3 → CH2Li + CH4                     2
    2003COO/COL1329-1338   CH3Li + ·CH2F → CH2Li + CH3F                     2

Search returned 5 records.