Data for: Electric Fields Can Assist Prebiotic Reactivity on Hydrogen Cyanide Surfaces

In this study, we use quantum chemical methods to predict the hydrogen cyanide (HCN) crystal morphology, and investigate its plausible catalytic properties. Periodic electronic structure calculations on HCN bulk crystal and slab models, at the PBE-D3BJ level of theory, were performed with the program VASP 6.4.1. Geometry optimizations on linear HCN chains were performed at the B3LYP-D3BJ/6-311++G(d,p) level of theory with the program Gaussian16 revision B.01. Single-point calculations with DLPNO-CCSD(T)/aug-cc-pVTZ were carried out using ORCA version 6.0.1. Content ------------------------- README.txt linear_chains/ electric_fields/ HCN-HNC_isomerization/ deprotonation/ isolated-species/ neutral-chain/ protonation/ bulk_slabs/ HCN-bulk/ HCN-slabs/ inputfiles/ s-[hkl]/ kpointsfile/ n-[n]/ wulff-contructions/ DFT-data/ interpolated-data/ ------------------------- Folder and file descriptions ---------------------------- - linear_chains: it contains Gaussian 16 and ORCA 6.0.1 calculations on HCN linear chains. - bulk_slabs: it contains VASP 6.4.1 periodic calculations on bulk and slabs of the HCN crystal. See README.txt for more information.