Geometries and raw and processed data for the paper "Understanding X-ray absorption in liquid water usingtriple excitations in multilevel coupled cluster theory" This work has received funding from the European Research Council (ERC)under the European Union’s Horizon 2020 Research and Innovation Program(grant agreement no. 101020016 and 860553), the Research Council of Norway through FRINATEK (project no. 275506), the Swedish Research Council (grant agreement no. 2021-04521), the Independent Research Fund Denmark--Natural Sciences, DFF-RP2 (grant no. 7014-00258B)Computing resources from UNINETT Sigma2—the National Infrastructure for High Performance Computingand Data Storage in Norway (project no. NN2962k),from DeIC—Danish Infrastructure Cooperation (grant no. DeiC-DTU-N3-2023027), and from the Swiss National Supercomputing Centre (project ID uzh1).