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Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds
2003
Journal of Chemical Physics
Atomization energies at 0 K and heats of formation at 298 K were obtained for a collection of small halogenated molecules from coupled cluster theory including noniterative, quasiperturbative triple excitations calculations with large basis sets ͑up through augmented septuple zeta quality in some cases͒. In order to achieve near chemical accuracy ͑Ϯ1 kcal/mol͒ in the thermodynamic properties, we adopted a composite theoretical approach which incorporated estimated complete basis set binding
doi:10.1063/1.1532314
fatcat:q4y773c6hzbmdcmes4p46omjwi