Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange-Correlation Functionals: The MOBH35 Benchmark Database

被引：136

作者：

Iron, Mark A. ^{[1
]}

Janes, Trevor ^{[2
]}

机构：

[1] Weizmann Inst Sci, Dept Chem Res Support, Computat Chem Unit, IL-7610001 Rehovot, Israel

[2] Weizmann Inst Sci, Dept Organ Chem, IL-7610001 Rehovot, Israel

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 17期

关键词：

GENERALIZED GRADIENT APPROXIMATION; MAIN-GROUP THERMOCHEMISTRY; ZETA VALENCE QUALITY; COMPONENT SCALED MP2; GAUSSIAN-BASIS SETS; HARTREE-FOCK; NONCOVALENT INTERACTIONS; ADIABATIC CONNECTION; DISPERSION CORRECTIONS; ADJUSTABLE-PARAMETERS;

D O I：

10.1021/acs.jpca.9b01546

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 omega B97M-V (MAD 1.7 kcal/mol), omega B97M-D3BJ (MAD 1.9 kcal/mol), omega B97X-V (MAD 2.0 kcal/mol), and revTPSSO-D4 (MAD 2.2 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals B2K-PLYP (MAD 1.7 kcal/mol) and revDOD-PBEP86D4 (MAD 1.8 kcal/mol) also performed well, but this has to be balanced by their increased computational cost.

引用

页码：3761 / 3781

页数：21

共 193 条

[111] How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements? [J].

Mardirossian, Narbe ;

Head-Gordon, Martin .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (09) :4303-4325

[112] Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V [J].

Mardirossian, Narbe ;

Head-Gordon, Martin .

JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (07)

[113] ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy [J].

Mardirossian, Narbe ;

Head-Gordon, Martin .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (21) :9904-9924

[114]

Martin J.M. L., 2001, Quantum-mechanical prediction of thermochemical data, P31

[115] What Can We Learn about Dispersion from the Conformer Surface of n-Pentane? [J].

Martin, Jan M. L. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (14) :3118-3132

[116] Towards standard methods for benchmark quality ab initio thermochemistry -: W1 and W2 theory [J].

Martin, JML ;

de Oliveira, G .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (05) :1843-1856

[117] Semi-empirical or non-empirical double-hybrid density functionals: which are more robust? [J].

Mehta, Nisha ;

Casanova-Paez, Marcos ;

Goerigk, Lars .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (36) :23175-23194

[118] Small-core multiconfiguration-Dirac-Hartree-Fock-adjusted pseudopotentials for post-d main group elements:: Application to PbH and PbO [J].

Metz, B ;

Stoll, H ;

Dolg, M .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (07) :2563-2569

[119] Assessment of Newest Meta-GGA Hybrids for Late Transition Metal Reactivity: Fractional Charge and Fractional Spin Perspective [J].

Modrzejewski, Marcin ;

Chalasinski, Grzegorz ;

Szczesniak, Malgorzata M. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (13) :8047-8056

[120] The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches [J].

Najibi, Asim ;

Goerigk, Lars .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (11) :5725-5738

← 7 8 9 10 11 12 13 14 15 16 →