NVE AIMD simulation of the three-body reaction (3BR) forming CH3CHO via: i) H + CO (+CH3) –> HCO + CH3 –> CH3CHO
Technical details: CP2K code; at the PBEsol-D3(BJ) theory level; core electrons were described with the Goedecker–Teter–Hutter pseudopotentials while valence with the double-ζ DZVP-MOLOPT-SR-GTH Gaussian basis set; cut-off set of 500 Ry; timestep of 0.1 fs; simulation timescale of 1 ps; initial temperature of 10 K; Total of 1153 atoms (water ice model with 384 H2O molecules/unit cell); use of 64 CPUs to run the simulation lasting a total of 24 real hours.