Wesley D. Allen

TL;DR: The structures of seven gas phase identity S(N)2 reactions of the form CH(3)X + X(-) have been characterized with seven distinct theoretical methods: RHF, B3LYP, BLYP, BP86, MP2, C CSD, and CCSD(T), in conjunction with basis sets of double and triple zeta quality.

TL;DR: In this paper, correlation-optimized Gaussian k functions have been determined and used in the construction of septuple-ζ basis sets for the correlation-consistent cc-pVXZ and aug-cc-pXZ series.

TL;DR: Based on experimentally measured vibrationally averaged effective rotational constant sets of several isotopologues and ab initio data for structural constraints and zero‐point vibrational shifts, least‐squares structural refinements were performed to determine improved Born‐Oppenheimer equilibrium (re) structures of Gly‐Ip and Gly-IIn.

TL;DR: In this paper, a series of De, re, and ωe ab initio spectroscopic data for N2, O2, F2, CO, NO, and HF is presented, as determined via the coupled cluster singles and doubles approach including a perturbational estimate of connected triple excitations [CCSD(T], appropriately implemented with correlationconsistent, polarized‐valence and core one-particle basis sets varying in quality from [4s3p2d1f] to [12s6p5d4f1g] and [6

TL;DR: The ortho-benzyne diradical, o-C(6)H(4) has been produced with a supersonic nozzle and its subsequent thermal decomposition has been studied, finding a 0 K barrier for the concerted, C(2v)-symmetric decomposition of o-benzenes.