* RO2 forced reaction, products and their associated rate constant
* ----------------------------------------------------------
*
* this file is read up to the keyword END.
* Comment line (* as first character) can be placed  
* everywhere in the file.
*
* - first column : gives the formula of the species (must start at the
*   character of the line
* - second column : gives the formula of 2nd reactant
* - third and fourth columns : stochiometric coefficient and first product
* - 5th and 6th columns      : stochiometric coefficient and second product
* - 7th and 8th columns      : stochiometric coefficient and third product
* - 9th column : arrhenius coefficient for the reaction
* A 'space 
*   character' must be inserted between '|' and the beginning of the 
*   formula
* if no product, let 1 or any value for the associated stochimetric coefficient, no '-'
* for inorganic species, put the gecko name without the 'G' : e.g. HO, NO, NO2, O3 ...
* for reaction with others peroxy, the second reactant must be MEPERO, PERO1, PERO3, etc.
*************************************************************************************
* March 2015, Renee
* Forcing 1,6-H shift predicted by Vereecken 2007 to form alkyl radical, which GECKO-A delocalizes
* Vereecken predicts that anti peroxy radicals will react only through this 1,6-H shift
* However, not possible in GECKO-A to distinguish between anti and syn isomers
* Therefore, forced each HO2, NO, and PERO reaction to produce 60% 1,6-H shift product
* Ring-closure species also predicted by Vereecken 2007, rate given 
******************************************************************************************************
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | NO | 0.4 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(O.)(CH3)CH3 | 0.4 | NO2 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 0.235E-11       0.0     -360.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | NO | 0.4 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(ONO2)(CH3)CH3 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 1 | - | 0.355E-12       0.0     -360.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | HO2 | 0.4 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OOH)(CH3)CH3 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 1 | - | 0.313E-12       0.0     -1250.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | NO3 | 0.4 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(O.)(CH3)CH3 | 0.4 | NO2 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 0.230E-11       0.0     0.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | MEPERO | 0.28 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(O.)(CH3)CH3 | 0.12 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OH)(CH3)CH3 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 0.395E-11       0.0     1905.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | PERO1 | 0.32 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(O.)(CH3)CH3 | 0.08 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OH)(CH3)CH3 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 0.303E-11       0.0     1850.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | PERO2 | 0.3 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(O.)(CH3)CH3 | 0.1 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OH)(CH3)CH3 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 0.113E-11       0.0     1350.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | PERO3 | 0.32 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(O.)(CH3)CH3 | 0.08 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OH)(CH3)CH3 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 0.341E-11       0.0     1500.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | PERO5 | 0.32 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(O.)(CH3)CH3 | 0.08 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OH)(CH3)CH3 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 0.128E-09       0.0     3200.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | PERO6 | 0.26 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(O.)(CH3)CH3 | 0.14 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OH)(CH3)CH3 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 0.117E-11       0.0     1450.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | PERO9 | 0.4 | C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(O.)(CH3)CH3 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 |  1 | - | 0.100E-10       0.0     0.
C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 | - | 0.4 | C12H-O--O-C(CH3)(CH3)CH(C1H2)CH2CH(OH)C2(OO.)CH3 | 0.6 | C1H2Cd(OH)=Cd(CH3)CH(OO.)CH2C1HC(OOH)(CH3)CH3 | 1 | - | 2.6       0.0     0.0
END