Abstract
The gas phase (298.15 K, 1 atm) isomerization energies (Δ isom E (g)) of various tetra-substituted (hydro, chloro, bromo, methyl, ethynyl, cyano, tert-butyl, and tetrakis(trimethylsilyl)) tetrahedranes to their corresponding 1,3-cyclobutadienes were investigated with a broad range of model chemistries (Hartree–Fock, density functional, Moller–Plesset perturbation, composite, coupled cluster, and quadratic configuration interaction methods) and Pople-/Ahlrichs-/Dunning-type basis sets. Substantial model chemistry dependent Δ isom E (g) variability was found for all tetrahedrane/1,3-cyclobutadiene derivatives. Basis set influences on Δ isom E (g) variability were modest and less influential than the choice of model chemistry. Several density functionals previously found to provide excellent Δ isom E (g) prediction performance for a broad range of small and large organic compounds demonstrated poor capability when applied to the tetrahedrane/1,3-cyclobutadiene isomerizations.
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