Photodissociation in phenol-water clusters: Implications for reactions at the air–water interface

Data supporting the calculations in the paper. These include the output and database files from the DD-vMCG simulations of the photodissociation of phenol run using the Quantics program. These files can be used together with Quantics to generate the data in the paper Mant et al (J. Chem. Phys. 164, 084701 (2026)). The data files are standard ascii and binary files, grouped into directories for the different models and approximations studied. The databases with the points calculated during the direct dynamics simulations are SQLite format with tables for geometries, energies, gradients etc. More details are in the paper. The Quantics program is a mostly Fortran code for running quantum dynamics simulations. It is open source and runs on linux workstations. It is freely available on request to the authors of the paper. For further details of the program see Comp. Phys. Comm., 248:107040–15, 2020.