Correlation‐consistent configuration interaction: Accurate bond dissociation energies from simple wave functions

Emily A. Carter; William A. Goddard

doi:10.1063/1.453957

Correlation‐consistent configuration interaction: Accurate bond dissociation energies from simple wave functions

The Journal of Chemical Physics ◽

10.1063/1.453957 ◽

1988 ◽

Vol 88 (5) ◽

pp. 3132-3140 ◽

Cited By ~ 81

Author(s):

Emily A. Carter ◽

William A. Goddard

Keyword(s):

Configuration Interaction ◽

Simple Wave ◽

Wave Functions ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Correlation Consistent

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Ground states of molecules. XXII. Incorporation of partial configuration interaction in MINDO [modified intermediate neglect of differential overlap]/2 and its application to bond dissociation energies and sigmatropic rearrangements

Journal of the American Chemical Society ◽

10.1021/ja00781a020 ◽

1972 ◽

Vol 94 (26) ◽

pp. 9107-9112 ◽

Cited By ~ 28

Author(s):

Richard C. Bingham ◽

Michael J. S. Dewar

Keyword(s):

Configuration Interaction ◽

Ground States ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Sigmatropic Rearrangements ◽

Neglect Of Differential Overlap

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Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

The Journal of Chemical Physics ◽

10.1063/1.4862159 ◽

2014 ◽

Vol 140 (4) ◽

pp. 044317 ◽

Cited By ~ 62

Author(s):

Victor B. Oyeyemi ◽

David B. Krisiloff ◽

John A. Keith ◽

Florian Libisch ◽

Michele Pavone ◽

...

Keyword(s):

Configuration Interaction ◽

Bond Dissociation Energies ◽

Oxygenated Hydrocarbons ◽

Bond Dissociation ◽

Dissociation Energies ◽

Size Extensivity

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Kinetic study of the reaction of benzoyl peroxide with phenolic compounds. A technique for the evaluation of phenolic O-H bond dissociation energies

Journal de Chimie Physique ◽

10.1051/jcp/1989862057 ◽

1989 ◽

Vol 86 ◽

pp. 2057-2066 ◽

Cited By ~ 2

Author(s):

Claire Rousseau-Richard ◽

Claude Richard ◽

René Martin

Keyword(s):

Phenolic Compounds ◽

Kinetic Study ◽

Benzoyl Peroxide ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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Experimental bond dissociation energies of benzylpyridinium thermometer ions determined by threshold-CID and RRKM modeling

International Journal of Mass Spectrometry ◽

10.1016/j.ijms.2017.03.002 ◽

2017 ◽

Vol 417 ◽

pp. 69-75 ◽

Cited By ~ 9

Author(s):

David Gatineau ◽

Antony Memboeuf ◽

Anne Milet ◽

Richard B. Cole ◽

Héloïse Dossmann ◽

...

Keyword(s):

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Thermometer Ions

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Electron affinities of a homologous series of tertiary alkyl radicals and their C–H bond dissociation energies (BDEs)

Tetrahedron ◽

10.1016/j.tet.2008.12.043 ◽

2009 ◽

Vol 65 (8) ◽

pp. 1655-1659 ◽

Cited By ~ 2

Author(s):

Panayiotis S. Petrou ◽

Athanassios V. Nicolaides

Keyword(s):

Homologous Series ◽

Bond Dissociation Energies ◽

Electron Affinities ◽

Alkyl Radicals ◽

Bond Dissociation ◽

Dissociation Energies ◽

Tertiary Alkyl

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Solution homolytic bond dissociation energies of organotransition-metal hydrides [Erratum to document cited in CA111(11):97481d]

Journal of the American Chemical Society ◽

10.1021/ja00163a080 ◽

1990 ◽

Vol 112 (7) ◽

pp. 2843-2843 ◽

Cited By ~ 31

Author(s):

Mats Tilset ◽

Vernon D. Parker

Keyword(s):

Metal Hydrides ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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Erratum: Revised Values of the O–O and the O–H Bond Dissociation Energies

The Journal of Chemical Physics ◽

10.1063/1.1730189 ◽

1959 ◽

Vol 30 (5) ◽

pp. 1357-1357

Author(s):

P. A. Giguère

Keyword(s):

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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Homolytic bond dissociation energies of acidic carbon-hydrogen bonds activated by one or two electron acceptors

The Journal of Organic Chemistry ◽

10.1021/jo00014a022 ◽

1991 ◽

Vol 56 (14) ◽

pp. 4448-4450 ◽

Cited By ~ 30

Author(s):

F. G. Bordwell ◽

John A. Harrelson ◽

Xianman Zhang

Keyword(s):

Hydrogen Bonds ◽

Electron Acceptors ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Carbon Hydrogen Bonds

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Bond dissociation energies in nitrites and nitro compounds and the reaction of free radicals with nitrogen dioxide

Transactions of the Faraday Society ◽

10.1039/tf9555101367 ◽

1955 ◽

Vol 51 ◽

pp. 1367 ◽

Cited By ~ 31

Author(s):

Peter Gray

Keyword(s):

Free Radicals ◽

Nitrogen Dioxide ◽

Nitro Compounds ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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Trends in Bond Dissociation Energies of Alcohols and Aldehydes Computed with Multireference Averaged Coupled-Pair Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp501636r ◽

2014 ◽

Vol 118 (17) ◽

pp. 3039-3050 ◽

Cited By ~ 23

Author(s):

Victor B. Oyeyemi ◽

John A. Keith ◽

Emily A. Carter

Keyword(s):

Bond Dissociation Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Dissociation Energies

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