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Chemical Physics Letters, ISSN 0009-2614, 08/2012, Volume 545, pp. 100 - 106
► We report MCSCF and M06-2X carbon–oxygen and carbon–carbon BDEs for aryl- coumaran models related to common β-5 substructures in lignin. ► We find agreement... 
DENSITY FUNCTIONALS | THERMOCHEMICAL KINETICS | PHENYL ETHER | LINKAGES | STEREOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | M06 SUITE | TETRAMETHYLAMMONIUM HYDROXIDE TMAH | PYROLYSIS | ENERGIES | EXCITED-STATES | pyrolysis | DFT | DISSOCIATION | bi-radical singlet | broken-symmetry | 09 BIOMASS FUELS | SELF-CONSISTENT FIELD | MCSCF | FUNCTIONALS | LIGNIN | bond dissociation enthalpy
Journal Article