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We report on a many-electron wavefunction theory study for the reactionenergetics of hydrogen dissociation on the Si(100) surface. We demonstrate thatquantum chemical wavefunction based methods using periodic boundary conditionscan predict chemically accurate results for the activation barrier and thechemisorption energy in agreement with experimental findings. These highlyaccurate results for the reaction energetics enable a deeper understanding ofthe underlying physical mechanism and make it possible to benchmark widely useddensity functional theory methods.

Reaction energetics of Hydrogen on the Si(100) surface: A periodic many-electron theory study