Data for: "How does Adenine form from Hydrogen Cyanide?"

In this study, we present a quantum chemical evaluation of plausible chemical pathways from hydrogen cyanide (HCN) to adenine. This dataset contains the input and output files of the quantum chemical calculations, as well as the python code, and the results, of the microkinetic modeling. Geometry optimizations, frequency analysis, and intrinsic reaction coordinate (IRC) calculations at the DFT level (B3LYP-D3BJ/6-31+G(d,p)) have been performed with the program Gaussian16, revision B.01. Single-point calculations with DLPNO-CCSD(T)/aug-cc-pVTZ have been carried out using ORCA version 6.1. The python code for the microkinetic modeling has been developed by us, and it uses the LSODA solver as implemented in the scipy package. The code generates csv files containing the concentrations of the species at different times. Folder structure: ------------------------------------ calculations/ species_1/ 1-expl-HCN/ 2-expl-HCN/ ... species_2 / 1-expl-HCN/ 2-expl-HCN/ ... ... TS_1/ 1-expl-HCN/ 2-expl-HCN/ ... TS_2/ 1-expl-HCN/ 2-expl-HCN/ ... ... tautomers/ species_4_imine-taut/ ... kinetic_modeling/ KineticSolver/ results/ distributions/ statistical_analysis/ ------------------------------------ calculations/: It contains Gaussian16 and ORCA 6.1 input and output files of the calculations on species (species_[n] subfolders) and transition states (TS_[n] subfolders). These subfolder contains calculations on all solvation levels (up to 5 explicit HCN molecules, in the [n]-expl-HCN/ subsubfolders). The tautomers/ subfolder contains the calculations on the imine tautomers of the species, whether it exists. These calculations have been performed with one explicit solvent HCN molecule. kinetic_modeling/: It contains the sub-folders KineticSolver/, with the python code, and results/, in which are the csv files of the results. distributions/ contains the results of all (~50000) Monte Carlo simulations, and statistical_analysis/ contains the script to calculate the median and the quantiles.