We investigate the stationary points involving higher-energy products of the X− + PH2Y [X, Y = F, Cl, Br, I] reactions by determining benchmark geometries and energies, with core-correlation, scalar relativistic, post-(T) and ZPE contributions.
Stationary points along the different H-abstraction pathways of the OH + glycine multi-channel reaction are revealed and characterized by high-level composite ab initio computations.
High-level ab initio computations considering post-CCSD(T), core correlation, scalar relativistic, and spin–orbit effects reveal the stationary-point properties and rate coefficients of the OH + CH3NH2 reaction.
MADs of different electronic structure methods on barrier heights, reaction energies and bond dissociation energies for RH + HO2 reactions.
High-level coupled-cluster calculations of gas-phase NMR shielding to near quantitative accuracy reveal extreme 19F and 15N NMR shielding in N–F cations.