Benchmark ab initio characterization of the abstraction and substitution pathways of the OH + CH4/C2H6 reactions

Balázs Gruber, Gabor Czako
2020 Physical Chemistry, Chemical Physics - PCCP  
We report a comprehensive ab initio investigation of the OH + CH4/C2H6 reactions using a high-level composite approach based on CCSD(T)-F12b/aug-cc-pVTZ geometries and CCSD(T)-F12b/aug-cc-pVnZ n = 5/Q energies augmented with...
doi:10.1039/d0cp02560g pmid:32596706 fatcat:4vlrrhkjorfdjmz74jxfomyt2i