Data för: Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study Data for: Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study 2024-41-1 2023-00209 https://doi.org/10.5878/406j-b839 Swedish National Data Service Svensk nationell datatjänst Landing page Data för: Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study Data for: Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study 2024-41-1 2023-00209 https://doi.org/10.5878/406j-b839 Meier de Andrade, Ageo Meier de Andrade, Ageo SSM2021-822 SSM2021-822 2023-00209 2023-00209 Swedish National Data Service Svensk nationell datatjänst Landing page corrosion anfrätning 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. Datamaterialet innehåller (i) slutresultatet av beräkningar av densitetsfunktionsteori lagrade i Atomic Simulation Environment (ASE)-databaser och (ii) Python Jupyter notebooks som användes för att beräkna reaktionsentalpi för bildning, strukturella parametrar och procentuella fel baserade på lagrade utdata i dessa databaser. Numeric Text Interactive resource Other Data was collected from outputs of atomistic simulations using python scripts employing the Atomic Simulation Environment (ASE) library.Data was collected from outputs of atomistic simulations using python scripts employing the Atomic Simulation Environment (ASE) library. Data was collected from outputs of atomistic simulations using python scripts employing the Atomic Simulation Environment (ASE) library.Data was collected from outputs of atomistic simulations using python scripts employing the Atomic Simulation Environment (ASE) library. SimulationSimulation SimuleringSimulering Access to data through SND. Data are freely accessible. Åtkomst till data via SND. Data är fritt tillgängliga. openAccess