Abstract:A recently developed strategy for the computation at affordable cost of reliable barrier heights ruling reactions in the gas-phase (junChS, [Barone et al. J. Chem. Theory Comput. 2021, 17, 4913-4928]) has been extended to the employment of explicitly-correlated (F12) methods. A thorough benchmark based on a wide range of prototypical reactions shows that the new model (referred to as junChS-F12), which employs cost-effective revDSD-PBEP86-D3(BJ) reference geometries, has an improved performance with respect to… Show more
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