A ‘universal’ B3LYP-based method for gas-phase molecular properties: bond dissociation enthalpy, ionization potential, electron and proton affinity and gas-phase acidity-Reference-Cited by-同舟云学术

A ‘universal’ B3LYP-based method for gas-phase molecular properties: bond dissociation enthalpy, ionization potential, electron and proton affinity and gas-phase acidity

Published:2005-03-20 Issue:6-8 Volume:103 Page:815-823
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Wright * J.S.,Rowley C.N.,Chepelev L.L.

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

http://www.tandfonline.com/doi/pdf/10.1080/00268970412331333429

Reference25 articles.

1. The role of the basis set: Assessing density functional theory

2. Toward reliable density functional methods without adjustable parameters: The PBE0 model

3. From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

4. Theoretical Calculation of Substituent Effects on the O−H Bond Strength of Phenolic Antioxidants Related to Vitamin E

5. Theoretical Study of X−H Bond Energetics (X = C, N, O, S): Application to Substituent Effects, Gas Phase Acidities, and Redox Potentials

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