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Single point calculation at the multireference internally contracted configuration interaction level with a correlation consistent triple zeta basis set using geometries and frequencies calculated at the complete active space self-consistent field level using a double zeta basis set. See Ref. 24.
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Single point coupled-cluster calculation including single, double, and a perturbative treatment for triple excitations with an augmented correlation consistent triple zeta basis set using geometries and frequencies calculated at the same ab initio level with a correlation consistent double zeta basis set. See Ref. 25.
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2 component that fragments to m/z = 16 in the ionizer (11% of the signal intensity detected at m/z = 32), thus yielding time-of-flight distributions that represent scattering of O atoms only.
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2CO fragment mostly to m/z = 29. Therefore, we expect the excitation function derived from the experiment to be a faithful representation of the "true" excitation function.
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