Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 2. Studies of X−X and X−Y (X, Y = C, N, O, S, Halogen) Bonds-Reference-Cited by-同舟云学术

Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 2. Studies of X−X and X−Y (X, Y = C, N, O, S, Halogen) Bonds

Published:2000-02-15 Issue:9 Volume:104 Page:1938-1943
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

DiLabio G. A.¹,Pratt D. A.²

Affiliation:

1. Department of Chemistry, Carleton University and Ottawa-Carleton Chemistry Institute, 1125 Colonel By Drive, Ottawa, ON Canada K1S 5B6

2. Steacie Institute for Molecular Sciences, National Research Council of Canada, 100 Sussex Drive, Ottawa, ON Canada K1A 0R6

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp9938617

Reference20 articles.

1. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

2. Density‐functional thermochemistry. III. The role of exact exchange

3. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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

5. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

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