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Accessibility information
Author(s):   Lendvay, G.; Berces, T.; Marta, F.
Title:   An ab initio study of the three-channel reaction between methanol and hydrogen atoms: BAC-MP4 and Gaussian-2 calculations
Journal:   J. Phys. Chem. A
Volume:   101
Page(s):   1588 - 1594
Year:   1997
Reference type:   Journal article
Squib:   1997LEN/BER1588-1594

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
  1997LEN/BER1588-1594   CH3OH + → Products  300 - 2000   2.52E-11   1.70   2.28E04      2
  1997LEN/BER1588-1594   CH3OH + H2 + CH3  298   1.91E-20           1.91E-20  2
  1997LEN/BER1588-1594   CH3OH + H2 + (·)CH2OH  298   2.01E-16           2.01E-16  2
  1997LEN/BER1588-1594   CH3OH + ·CH3 + H2O  298   1.91E-28           1.91E-28  2
  1997LEN/BER1588-1594   CH3OD + H2 + CH2OD  300 - 2000   0.62       -41.57      2
  Reference reaction:  CH3OH + H2 + (·)CH2OH 2
  1997LEN/BER1588-1594   CH3OD + CH3 + HD  300 - 2000   0.60       4639      2
  Reference reaction:  CH3OH + H2 + CH3 2
  1997LEN/BER1588-1594   CH3OD + ·CH3 + HDO  300 - 2000   0.62       166      2
  Reference reaction:  CH3OH + ·CH3 + H2O 2
  1997LEN/BER1588-1594   CD3OH + CD3 + H2O  300 - 2000   0.62       8.31      2
  Reference reaction:  CH3OH + H2 + CH3 2
  1997LEN/BER1588-1594   CD3OH + CD3 + H2O  300 - 2000   0.65       1139      2
  Reference reaction:  CH3OH + ·CH3 + H2O 2
  1997LEN/BER1588-1594   CD3OH + HD + CD2OH  300 - 2000   0.60       4008      2
  Reference reaction:  CH3OH + H2 + (·)CH2OH 2
  1997LEN/BER1588-1594   CH2DOH + → CH2DO + H2  300 - 2000   0.62       49.89      2
  Reference reaction:  CH3OH + H2 + CH3 2
  1997LEN/BER1588-1594   CH2DOH + H2 + CHDOH  300 - 2000   0.62       200      2
  Reference reaction:  CH3OH + H2 + (·)CH2OH 2
  1997LEN/BER1588-1594   CH2DOH + (·)CH2OH + HD  300 - 2000   0.60       3825      2
  Reference reaction:  CH3OH + H2 + (·)CH2OH 2
  1997LEN/BER1588-1594   CH2DOH + H2O + CH2D  300 - 2000   0.64       507      2
  Reference reaction:  CH3OH + ·CH3 + H2O 2

Search returned 14 records.