First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects

Dissociation Energy ◽

Density Functional ◽

Relativistic Effects ◽

Functional Theory ◽

Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)62:3<291::aid-qua7>3.0.co;2-r ◽

1997 ◽

Vol 62 (3) ◽

pp. 291-296 ◽

Cited By ~ 62

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Dissociation Energy ◽

Density Functional ◽

Functional Theory ◽

Density functional theory and ab initio study of bond dissociation energy for peroxonitrous acid and peroxyacetyl nitrate

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)80001-y ◽

1996 ◽

Vol 370 (1) ◽

pp. 65-69 ◽

Cited By ~ 39

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Dissociation Energy ◽

Density Functional ◽

Ab Initio Study ◽

Peroxyacetyl Nitrate ◽

Functional Theory ◽

Benchmark study of bond dissociation energy of Si X (X F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.04.066 ◽

2017 ◽

Vol 1143 ◽

pp. 8-19 ◽

Cited By ~ 3

Author(s):

Sahar ◽

Alina Bari ◽

Muhammad Irfan ◽

Zeenat Zara ◽

Bertil Eliasson ◽

...

Keyword(s):

Dissociation Energy ◽

Density Functional ◽

Functional Theory ◽

Bond Dissociation ◽

Benchmark Study

Density functional theory study on bond dissociation energy of polystyrene trimer model compound

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/729/1/012018 ◽

2020 ◽

Vol 729 ◽

pp. 012018

Author(s):

Jinbao Huang ◽

Hanxian Meng ◽

Xiaocai Cheng ◽

Guiying Pan ◽

Xunming Cai ◽

...

Keyword(s):

Dissociation Energy ◽

Density Functional ◽

Model Compound ◽

Density Functional Theory Study ◽

Functional Theory ◽

High level ab initio and density functional theory study of bond dissociation energy and enthalpy of formation for hypochloric and hypobromic acids

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00491-6 ◽

1999 ◽

Vol 467 (2) ◽

pp. 173-179 ◽

Cited By ~ 2

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Enthalpy Of Formation ◽

Dissociation Energy ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bond Dissociation ◽

High Level

Density Functional Theory (DFT) Study of Gas-phase O.C Bond Dissociation Energy of Models for o-TEMPO-Bz-C(O)-Peptide: A Model Study for Free Radical Initiated Peptide Sequencing

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2014.35.3.770 ◽

2014 ◽

Vol 35 (3) ◽

pp. 770-774 ◽

Cited By ~ 1

Author(s):

Gyemin Kwon ◽

Hyuksu Kwon ◽

Jihye Lee ◽

Sang Yun Han ◽

Bongjin Moon ◽

...

Keyword(s):

Free Radical ◽

Gas Phase ◽

Dissociation Energy ◽

Density Functional ◽

Peptide Sequencing ◽

Dft Study ◽

Functional Theory ◽

Model Study

Density Functional Theory (B3LYP) Study of Substituent Effects on O–H Bond Dissociation Enthalpies of trans-Resveratrol Derivatives and the Role of Intramolecular Hydrogen Bonds

The Journal of Organic Chemistry ◽

10.1021/jo301612a ◽

2012 ◽

Vol 77 (22) ◽

pp. 10093-10104 ◽

Cited By ~ 15

Author(s):

Elyas Nazarparvar ◽

Mansour Zahedi ◽

Erik Klein

Keyword(s):

Hydrogen Bonds ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory ◽

Intramolecular Hydrogen Bonds ◽

Bond Dissociation ◽

Resveratrol Derivatives ◽

Intramolecular Hydrogen

Structure, magnetism, and dissociation energy of small bimetallic cobalt-chromium oxide cluster cations: A density-functional-theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2015.11.015 ◽

2016 ◽

Vol 643 ◽

pp. 77-83 ◽

Cited By ~ 2

Author(s):

Hung Tan Pham ◽

Ngo Tuan Cuong ◽

Nguyen Minh Tam ◽

Vu Dinh Lam ◽

Nguyen Thanh Tung

Keyword(s):

Chromium Oxide ◽

Dissociation Energy ◽

Density Functional ◽

Density Functional Theory Study ◽

Cobalt Chromium ◽

Oxide Cluster ◽

Functional Theory

Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00431-6 ◽

2001 ◽

Vol 546 (1-3) ◽

pp. 89-97 ◽

Cited By ~ 6

Author(s):

Abraham F. Jalbout ◽

Fouad N. Jalbout ◽

Hadi Y. Alkahby

Keyword(s):

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

Accurate predictions of C–SO2R bond dissociation enthalpies using density functional theory methods

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02005g ◽

2014 ◽

Vol 16 (38) ◽

pp. 20964-20970 ◽

Cited By ~ 17

Author(s):

Hai-Zhu Yu ◽

Fang Fu ◽

Liang Zhang ◽

Yao Fu ◽

Zhi-Min Dang ◽

...

Keyword(s):

Density Functional ◽

Mechanistic Studies ◽

Functional Theory ◽

M06-2X/6-31G(d) was found to be accurate in calculating C–S BDEs, and preliminary mechanistic studies were performed using it.