Published December 22, 2020 | Version 1.0
Dataset Open

QM7b-T, GDB-13-T, TM-T, malonaldehyde, BBI, and short alkanes quantum chemistry dataset including MOB-ML features

Creators

  • 1. ROR icon California Institute of Technology

Description

MOB-ML features, HF energies, correlation energies, and structures. Data are provided for QM7b-T, GDB-13-T, TM-T, malonaldehyde, BBI, and short alkanes.

Files

Files (71.5 GB)

Name Size
md5:c355f223ecb35e09f8bf23724214fd4a
71.5 GB Download

Additional details

Identifiers

CALTECHDATA_ID
1792

Related works

Is supplement to
Journal article: 10.1063/5.0032362 (DOI)

Funding

U.S. Army Research Laboratory
:unav W911NF-12-2-0023
DOE
:unav DE-SC0019390
Caltech DeLogi Fund
Camille and Henry Dreyfus Foundation
:unav ML-20-196
Swiss National Science Foundation
:unav P2EZP2_184234
Molecular Software Sciences Institute