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

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.