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Literature DB >> 18081266

Double-hybrid functionals for thermochemical kinetics.

Alex Tarnopolsky, Amir Karton, Rotem Sertchook, Dana Vuzman, Jan M L Martin.

Abstract

We propose two new double-hybrid functionals, denoted B2K-PLYP and mPW2K-PLYP, which yield thermochemical performance comparable to existing double-hybrid functionals but offer superior performance for barrier heights of various kinds. We show that the new functionals yield excellent performance for all of the following: (a) main-group thermochemistry; (b) main-group thermochemical kinetics; (c) late transition metal reactions. In addition, B2K-PLYP performs well for weak interactions.

Entities: Chemical

Year: 2007 PMID： 18081266 DOI： 10.1021/jp710179r

Source DB: PubMed Journal: J Phys Chem A ISSN： 1089-5639 Impact factor: 2.781

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Cited

8 in total

1. The rational design of helium bonds.

Authors: Henry S Rzepa
Journal: Nat Chem Date: 2010-03-28 Impact factor: 24.427

2. The reaction mechanisms and kinetics of CF3CHFOCH 3 and CHF 2CHFOCF 3 with atomic chlorine: a computational study.

Authors: Fang-Yu Liu; Zheng-Wen Long; Xing-Feng Tan; Bo Long
Journal: J Mol Model Date: 2014-09-10 Impact factor: 1.810

3. A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals.

Authors: Arno Förster; Mirko Franchini; Erik van Lenthe; Lucas Visscher
Journal: J Chem Theory Comput Date: 2020-01-24 Impact factor: 6.006

4. A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States.

Authors: Dávid Mester; Mihály Kállay
Journal: J Chem Theory Comput Date: 2021-01-05 Impact factor: 6.006

5. Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach.

Authors: Dávid Mester; Mihály Kállay
Journal: J Chem Theory Comput Date: 2022-01-13 Impact factor: 6.006

Double-hybrid functionals for thermochemical kinetics.

1. The rational design of helium bonds.

2. The reaction mechanisms and kinetics of CF3CHFOCH 3 and CHF 2CHFOCF 3 with atomic chlorine: a computational study.

3. A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals.

4. A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States.

5. Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach.

6. Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals.

7. Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance.

8. Roads to pentazolate anion: a theoretical insight.