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Testing methods

Benchmark Energy and Geometry Database

Optimization Benchmarks

GMTKN30 - A database for general main group thermochemistry, kinetics, and non-covalent interactions


K Lejaeghere, V Van Speybroeck, G Van Oost, S Cottenier, Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals, Critical Reviews in Solid State and Materials Sciences 39, 1 (2014)

S T Chill, J Stevenson, V Ruehle, C Shang, P Xiao, J D Farrell, D J Wales, G Henkelman, Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems, JCTC 10, 5476 (2014)

A Jain, G Hautier, C Moore, S Ong, C Fischer, T Mueller, K Persson, G Ceder, A high-throughput infrastructure for density functional theory calculations, Computational Materials Science 50, 2295 (2011)

T Takatani, E G Hohenstein, M Malagoli, M S Marshall, C D Sherrill, Basis set consistent revision of the S22 test set of noncovalent interaction energies, 132, 144104 (2010)

L F Molnar, X He, B Wang, K M Merz, Further analysis and comparative study of intermolecular interactions using dimers from the S22 database, JCP 131, 065102 (2009)

J C Rienstra-Kiracofe, G S Tschumper, H F Schaefer III, S Nandi, G B Ellison, Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations, CR 102, 231 (2002)