Topic
Thermochemistry
About: Thermochemistry is a research topic. Over the lifetime, 3889 publications have been published within this topic receiving 104187 citations.
Papers published on a yearly basis
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Papers
TL;DR: The new local density functional, called M06-L, is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit.
Abstract: We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit and to have good performance for both main-group chemistry and transition metal chemistry. The M06-L functional and 14 other functionals have been comparatively assessed against 22 energetic databases. Among the tested functionals, which include the popular B3LYP, BLYP, and BP86 functionals as well as our previous M05 functional, the M06-L functional gives the best overall performance for a combination of main-group thermochemistry, thermochemical kinetics, and organometallic, inorganometallic, biological, and noncovalent interactions. It also does very well for predicting geometries and vibrational frequencies. Because of the computational advantages of local functionals, the present functional should be very useful for many applications in chemistry, especially for simulations on moderate-sized and large systems and when long time scales must be addressed. © 2006 American Institute of Physics. DOI: 10.1063/1.2370993
4,906 citations
TL;DR: The M05-2X functional has the best performance for thermochemical kinetics, noncovalent interactions (especially weak interaction, hydrogen bonding, π···π stacking, and interactions energies of nucleobases), and alkyl bond dissociation energies and the best composite results for energetics, excluding metals.
Abstract: We present a new hybrid meta exchange-correlation functional, called M05-2X, for thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a full discussion of the new M05 functional, previously presented in a short communication. The M05 functional was parametrized including both metals and nonmetals, whereas M05-2X is a high-nonlocality functional with double the amount of nonlocal exchange (2X) that is parametrized only for nonmetals. In particular, M05 was parametrized against 35 data values, and M05-2X is parametrized against 34 data values. Both functionals, along with 28 other functionals, have been comparatively assessed against 234 data values: the MGAE109/3 main-group atomization energy database, the IP13/3 ionization potential database, the EA13/3 electron affinity database, the HTBH38/4 database of barrier height for hydrogen-transfer reactions, five noncovalent databases, two databases involving metal−metal and metal−ligand bond energies, a dipole moment databas...
3,579 citations
TL;DR: In this article, a new dynamical correlation functional is constructed subject to a small number of simple, yet key, requirements not all satisfied by existing functionals in the literature, which gives good atomic correlation energies, and, in conjunction with previous gradient-corrected exchange functionals and exact exchange mixing, excellent thermochemistry in the G2 benchmarks of Pople and co-workers.
Abstract: A new dynamical correlation functional is constructed subject to a small number of simple, yet key, requirements not all satisfied by existing functionals in the literature. The new functional gives good atomic correlation energies, and, in conjunction with previous gradient‐corrected exchange functionals and exact‐exchange mixing, excellent thermochemistry in the G2 benchmarks of Pople and co‐workers.
2,675 citations
TL;DR: In this article, a systematic procedure for refining gradient corrections in Kohn-Sham exchange-correlation functionals is presented, based on least-squares fitting to accurate thermochemical data.
Abstract: A systematic procedure for refining gradient corrections in Kohn–Sham exchange-correlation functionals is presented. The procedure is based on least-squares fitting to accurate thermochemical data. In this first application of the method, we use the G2 test set of Pople and co-workers to generate what we believe to be an optimum GGA/exact-exchange density-functional theory (i.e., generalized gradient approximation with mixing of exactly computed exchange).
1,876 citations
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2025 | 50 |
| 2024 | 123 |
| 2023 | 132 |
| 2022 | 208 |
| 2021 | 115 |
| 2020 | 84 |