Data for: Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study

Data material contains (i) the final output of Density Functional Theory calculations stored in Atomic Simulation Environment (ASE) databases and (ii) Python Jupyter notebooks that were used to calculate reactions enthalpy of formation, structural parameters, and percentage errors based on outputs stored in these databases.