TY - JOUR
T1 - Small representative benchmarks for thermochemical calculations
AU - Lynch, Benjamin J.
AU - Truhlar, Donald G.
PY - 2003/10/23
Y1 - 2003/10/23
N2 - We propose a small set of atomization energies and a small set of barrier heights as benchmarks for comparing and developing theoretical methods. We chose the data sets to be subsets of the Database/3 collection of atomization energies and barrier heights. We show that these data sets, consisting of six barriers and @@@ atomization energies, are very representative of all the atomization energies and barrier heights in @@@ 3, and we call them the AE6 and BH6 benchmarks, respectively. Benchmark values are tabulated for SO standard methods, including Hartree-Fock, Møller-Plesset perturbation theory, quadratic configuration interaction, coupled cluster theory, hybrid density functional theory, and multicoefficient correlation methods.
AB - We propose a small set of atomization energies and a small set of barrier heights as benchmarks for comparing and developing theoretical methods. We chose the data sets to be subsets of the Database/3 collection of atomization energies and barrier heights. We show that these data sets, consisting of six barriers and @@@ atomization energies, are very representative of all the atomization energies and barrier heights in @@@ 3, and we call them the AE6 and BH6 benchmarks, respectively. Benchmark values are tabulated for SO standard methods, including Hartree-Fock, Møller-Plesset perturbation theory, quadratic configuration interaction, coupled cluster theory, hybrid density functional theory, and multicoefficient correlation methods.
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U2 - 10.1021/jp035287b
DO - 10.1021/jp035287b
M3 - Article
AN - SCOPUS:0242573642
SN - 1089-5639
VL - 107
SP - 8996
EP - 8999
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 42
ER -