Assessment of Gaussian-3 and density functional theories for a larger experimental test set

By Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern, J. Pople. 2000

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Citations in the corpus

• Accurate and numerically efficient r$^2$SCAN meta-generalized gradient approximation (2020, methodology): “[59], SCAN[7], rSCAN[22], and r 2 SCAN for the the G3 set of 226 molecular atomization energies [28], the BH76 set of 76 chemical barrier heights [54], the S22 set of 22 interaction energies between closed shell complexes [55], and the LC20 set of 20 solid lattice constants [56].”
• Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, methodology): “We note that databases of heats of formation (for example, the G2/97 test set [120]) have been widely used for testing electronic structure theories, including DFT.”