Systematic Errors in ab Initio Bond Dissociation Energies

The Journal of Physical Chemistry A ◽

10.1021/jp9825359 ◽

1998 ◽

Vol 102 (45) ◽

pp. 9031-9039 ◽

Author(s):

Karl K. Irikura

Keyword(s):

Ab Initio ◽

Systematic Errors ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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Toward Site Specificity of Oxidative Damage in Proteins: C−H and C−C Bond Dissociation Energies and Reduction Potentials of the Radicals of Alanine, Serine, and Threonine ResiduesAn ab Initio Study

Journal of the American Chemical Society ◽

10.1021/ja9618210 ◽

1997 ◽

Vol 119 (1) ◽

pp. 208-217 ◽

Author(s):

A. Rauk ◽

D. Yu ◽

D. A. Armstrong

Keyword(s):

Oxidative Damage ◽

Ab Initio ◽

Site Specificity ◽

Bond Dissociation Energies ◽

Ab Initio Study ◽

Bond Dissociation ◽

Dissociation Energies ◽

Reduction Potentials

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Ab initio SCF and UMP/2 description of the N-methyl substitution effect on CH and OH bond dissociation energies in methylamine and hydroxylamine: Discrepancy with experiment

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(86)87050-6 ◽

1986 ◽

Vol 139 (3-4) ◽

pp. 333-337

Author(s):

O. Kysel' ◽

P. Mach

Keyword(s):

Ab Initio ◽

Substitution Effect ◽

Bond Dissociation Energies ◽

Methyl Substitution ◽

Bond Dissociation ◽

Dissociation Energies

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Oxidative Damage to and by Cysteine in Proteins: An ab Initio Study of the Radical Structures, C−H, S−H, and C−C Bond Dissociation Energies, and Transition Structures for H Abstraction by Thiyl Radicals

Journal of the American Chemical Society ◽

10.1021/ja9807789 ◽

1998 ◽

Vol 120 (34) ◽

pp. 8848-8855 ◽

Author(s):

A. Rauk ◽

D. Yu ◽

D. A. Armstrong

Keyword(s):

Oxidative Damage ◽

Ab Initio ◽

Bond Dissociation Energies ◽

Ab Initio Study ◽

Bond Dissociation ◽

Thiyl Radicals ◽

Dissociation Energies ◽

Transition Structures

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Bond dissociation energies of HD16O (H16OD) obtained from triple resonance vibrational spectroscopy and ab initio calculations

Molecular Constants Mostly from Infrared Spectroscopy ◽

10.1007/978-3-662-49327-4_108 ◽

2016 ◽

pp. 358-358

Author(s):

G. Guelachvili ◽

N. Picqué

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Triple Resonance ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Titanium Oxides and Their Cations (TiOn/TiOn+, n = 1 and 2)

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b09491 ◽

2017 ◽

Vol 121 (3) ◽

pp. 669-679 ◽

Author(s):

Yi Pan ◽

Zhihong Luo ◽

Yih-Chung Chang ◽

Kai-Chung Lau ◽

C. Y. Ng

Keyword(s):

Ab Initio ◽

Heats Of Formation ◽

Bond Dissociation Energies ◽

Titanium Oxides ◽

Ionization Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

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The evaluation of nitrogen containing bond dissociation energies using the ab initio and density functional methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(96)04505-8 ◽

1996 ◽

Vol 366 (1-2) ◽

pp. 103-108 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Density Functional Methods ◽

Functional Methods

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High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Vanadium Methylidene, Vanadium Methyl Species, and Their Cations (VCH2/VCH2+, VCH3/VCH3+)

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c01381 ◽

2021 ◽

Author(s):

Chow-shing Lam ◽

Kai-chung Lau

Keyword(s):

Ab Initio ◽

Heats Of Formation ◽

Bond Dissociation Energies ◽

Ionization Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

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Bond Dissociation Energies of Organophosphorus Compounds: an Assessment of Contemporary Ab Initio Procedures

The Journal of Physical Chemistry A ◽

10.1021/jp908502d ◽

2010 ◽

Vol 114 (8) ◽

pp. 2864-2873 ◽

Author(s):

Karen Hemelsoet ◽

Frederick Van Durme ◽

Veronique Van Speybroeck ◽

Marie-Françoise Reyniers ◽

Michel Waroquier

Keyword(s):

Ab Initio ◽

Organophosphorus Compounds ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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Evaluation of N–H bond dissociation energies in some amides using ab initio and density functional methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.07.001 ◽

2005 ◽

Vol 757 (1-3) ◽

pp. 53-59 ◽

Author(s):

D. Kaur ◽

Rupinder Preet Kaur

Keyword(s):

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Density Functional Methods ◽

Functional Methods

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Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b01478 ◽

2019 ◽

Vol 123 (16) ◽

pp. 3543-3550 ◽

Author(s):

Sibali Debnath ◽

Arkajyoti Sengupta ◽

Krishnan Raghavachari

Keyword(s):

Methyl Esters ◽

Systematic Errors ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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