Computational gas-phase oligomerization equilibria of lithium precursors for atomic layer deposition

This repository contains the results of a computational investigation of the oligomerization tendencies of three different lithium compounds commonly used as precursors for atomic layer deposition (ALD), lithium tert-butoxide (LiOtBu), lithium bis(trimethylsilyl)amide (Li-HMDS) and lithium 2,2,6,6-tetramethyl-3,5-heptanedionate (Li-THD). Briefly described, the contents of the repository are as follows: 1) Conformer search using the conformer-rotamer ensemble sampling tool (CREST). 2) DFT (B3LYP-D4/Def2-TZVPP) relaxation of the lowest energy conformers, followed by frequency calculations and thermal corrections at a range of temperatures (270 K to 698 K), including relaxation trajectories, optimized geometries and Hessians. 3) DLPNO-CCSD(T)/CBS single point energy calculations on the final DFT structures, using the 3/4-extrapolation scheme (Def2-TZVPP/Def2-QZVPP). 4) A file containing the cartesian coordinates of the optimized geometries of all precursors (Li_precursor_oligomers.xyz), as well as all oligomers of a given precursor compound (LiOtBu_oligomers.xyz, LiHMD_oligomers.xyz and LiTHD_oligomers.xyz).