Enthalpy of Formation of Carbocycles: A Precise Theoretical Determination of Experimentally Imprecise Measurements.

Theoretical investigation of the OH-initiated atmospheric degradation mechanism of CX2CHX (X = H, F, Cl) by advanced quantum chemical and transition state theory methods

“…In a following step, the energetics of all stationary points were refined by exploiting the parameter-free composite scheme, “jun-cheap” (jChS), 34,35 which has demonstrated sub-chemical accuracy for a number of reaction energies and barriers. 36–40 In brief, the jChS composite scheme starts from the CCSD(T)/jun-cc-pV(T+d)Z energy within the frozen-core approximation that is improved by the extrapolation to the complete basis set limit (CBS) 41 and the inclusion of the core–valence correlation (CV) performed using the Møller–Plesset second-order perturbation theory 42 (readers are referred to the specific literature for a complete account).…”