Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database
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https://figshare.com/articles/dataset/Evaluating_Transition_Metal_Barrier_Heights_with_the_Latest_Density_Functional_Theory_Exchange_Correlation_Functionals_The_MOBH35_Benchmark_Database/8023307
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资源简介：
A new database of
transition metal reaction barrier heights (MOBH35)
is presented. Benchmark energies (forward and reverse barriers and
reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to
the complete basis set limit using a Weizmann-1-like scheme. Using
these benchmark energies, the performance of a wide selection of density
functional theory (DFT) exchange–correlation functionals, including
the latest from the Martin, Truhlar, and Head-Gordon groups, is evaluated.
It was found, using the def2-TZVPP basis set, that the ωB97M-V
(MAD 1.7 kcal/mol), ωB97M-D3BJ (MAD 1.9 kcal/mol), ωB97X-V
(MAD 2.0 kcal/mol), and revTPSS0-D4 (MAD 2.2 kcal/mol) hybrid functionals
are recommended. The double-hybrid functionals B2K-PLYP (MAD 1.7 kcal/mol)
and revDOD-PBEP86-D4 (MAD 1.8 kcal/mol) also performed well, but this
has to be balanced by their increased computational cost.
创建时间：
2019-04-22
