Criegee, H10 chain, small radicals, water bond dissociation, and QMSpin energy datasets with MOB features for MOB-ML(KA-GPR)

This repo contains the structures, HF and MRCI+Q energies, and MOB features for MOB-ML (KA-GPR) of Criegee molecule (cc-pVTZ basis), H10 chain (cc-pVTZ-F12 basis), nine small radicals (cc-pVTZ basis), water bond-dissociation (aug-cc-pVTZ basis), and QMSpin (cc-pVDZ basis) datasets. For the H10 chain dataset, the structures and MRCI+Q-F12/ cc-pVTZ-F12 can also be directly obtained from the original dataset online: codeocean.com/capsule/7670600/tree/v1.

For the QMSpin dataset, the structures and MRCISD+Q-F12/ cc-pVDZ-F12 can also be directly obtained from the original dataset online: archive.materialscloud.org/record/2020.0051/v1. Files are under embargo until the associated paper is published.