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Author(s):   Hwang, D.-Y.; Mebel, A.M.
Title:   Theoretical Study on the Reaction Mechanism of Sc Atoms with Carbon Dioxide
Journal:   Chem. Phys. Lett.
Volume:   357
Page(s):   51 - 58
Year:   2002
Reference type:   Journal article
Squib:   2002HWA/MEB51-58

Reaction:   CO2 + ScCO + ScO
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate data. Calculated enthalpies of reaction and barriers to reaction using DFT and ab initio methods. Found two distinct reaction pathways.

heat of reaction -30.19 kcal/mol B3LYP/6-311+G(3df)
heat of reaction -44.53 kcal/mol CCSD(T)/6-311G*
barrier 3.56 kcal/mol B3LYP/6-311+G(3df)
barrier14.67 kcal/mol CCSD(T)/6-311G*

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