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["Temp (K)",298.14999999999998,null,"Cx",2,null,null,null,null,null,null,null,"Observations:"]
[null,null,null,"Deact. TS",16,null,null,null,null,null,null,null,"The Calculations are set on Manual. Please Recalculate."]
["[Ct]",0.01,null,"[Reac]"]
[]
["Step","Interm","TS","[Reac]","[Prod]","G≠0","[Cat]","XTOF,Int","XTOF,TS","XTOF,R","XTOF,P"]
[1,0,15,1,null,-4.8954623413980274,2.5798443961338335E-4,2.5798443961338336E-2,2.5792870494110567E-2,2.5800075422571619E-2]
[2,-7,8,null,0.1,-9.7439739697534744,9.7420154087107889E-3,0.97420154087107891,2.5791430233440743E-2,null,-0.94841731556609921,"TDI"]
[3,5,11.5,1,0.1,-9.7598708917066102,1.5167582730820976E-10,1.5167582730820976E-8,0.94841569927244862,0.94841733073368184,-1.6314612331753962E-6,"TDTS"]
["Final",-10,null,null,null,-17.623950520218536]
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["TOF",1.6204439733395484,"s-1",null,"δE(b)",18.5,"kcal/mol",null,null,null,null,null,null,null,null,null,null,"AUTOF"]
[null,97.226638400372906,"min-1",null,null,null,null,null,null,null,null,null,null,null,null,null,null,"(Excel Version)"]
[null,5833.5983040223746,"h-1",null,"TON",19358.721058165655,null,null,null,null,null,null,null,null,null,null,null,"by Sebastian Kozuch"]
[null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,"Weizmann Institute of Science"]
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["ΔG‡ Preact.",21.5,null,"Time",20]
[]
["Step","Interm","TS","[Reac]","[Prod]","G≠0","[Cat]","XTOF,Int","XTOF,TS","XTOF,R","XTOF,P"]
[1,0,15,0.22478337192130796,null,-6.3706724951643592,2.1392160496359388E-5,3.1278490501223661E-3,3.1617530359622109E-3,3.19454789836887E-3]
[2,-7,8,null,0.87521662807869116,-9.9554324680154416,6.8178638632502286E-3,0.99687214912958677,6.9573971044815312E-4,null,-0.99620920428154514,"TDI"]
[3,5,11.5,0.22478337192130796,0.87521662807869116,-11.241121690762606,1.2449435953965713E-11,1.8202909626541863E-9,0.99614250725358966,0.99620920610183605,-6.6698848246395708E-5,"TDTS"]
["Final",-10,null,null,null,-19.099160673984869]
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["TOF(t)",2.9895296461868184E-2,"s-1",null,"TurnOv.",77.436897952391462]
[null,1.7937177877120911,"min-1"]
[null,107.62306726272547,"h-1",null,"Cat. Active",6.8392560361960229E-3,"M"]
[]
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["Instructions:"]
["The Program Calculates the TOF, TON, Degrees of TOF Control, Dynamic Variables and Others for a Simple Catalytic Cycle, as a Function of the Gibbs Energy Profile of the Full Reaction."]
["Grey Cells are for Input. Green Cells for Output."]
[]
["Insert the Intermediates (Int) and Transition States (TS) standard Gibbs energies of the Catalytic Cycle in the First Table. There is Always one more Intermediate than Transition States."]
["Select the Energy units (kcal/mol or kJ/mol)."]
["Reactants (React) and Products (Prod) Concentrations of each Step are optional, and in Molar Units."]
["Temperature (Temp) is in Kelvin."]
["[Ct] is the Total Concentration of the Catalyst. It does not Affect the TOF or TON, but it does Affect the Non-Standard Gibbs Energies and the Dynamics."]
[]
["Deactivation Step (Optional):"]
["Cx is the Step Number from where the Deactivation Starts."]
["Td is the Deactivation TS Gibbs Energy."]
["Rd the Molar Concentration of a Reactant Acting on the Deactivation Step."]
[]
["Dynamics (Optional):"]
["Set the Time (in Seconds, Minutes or Hours) for a Dynamic Iterative Calculation of the Concentrations and TOF."]
["If there is a Pre-Activation Step, Add the Gibbs Energy Activation Barrier (ΔG‡)."]
[]
[]
["Please feel free to cite the AUTOF program:"]
["Kozuch, S WIREs Comput Mol Sci 2011."]
["\"How to Conceptualize Catalytic Cycles? The Energetic Span Model.\" Kozuch, S.; Shaik, S. Acc. Chem. Res. 2011 , 44 , 101-110 ."]
["\"Automatic Analysis of Computed Catalytic Cycles.\" Uhe, A.; Kozuch, S.; Shaik, S. J. Comput. Chem. 2011 , 32 , 978-985 ."]
[]
["The author disclaim all warranties on the use of this program."]
["The publication of results obtained by the use of this program is absolute responsibility of the users, and not of the author of the program."]
["The users may change the program freely."]
["However, if  results  obtained  in  a modified  version  of  the  program  are  published,  these  changes  must  be  stated  in  the manuscript."]
["This program is in beta phase, and bugs cannot be ruled out."]
["Please contact the author in case of doubts, advices, corrections or opinions."]