Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Lan Cheng; Jürgen Gauss; Branko Ruscic; Peter B. Armentrout; John F. Stanton

doi:10.1021/acs.jctc.6b00970

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00970 ◽

2017 ◽

Vol 13 (3) ◽

pp. 1044-1056 ◽

Cited By ~ 51

Author(s):

Lan Cheng ◽

Jürgen Gauss ◽

Branko Ruscic ◽

Peter B. Armentrout ◽

John F. Stanton

Keyword(s):

Transition Metals ◽

Diatomic Molecules ◽

Coupled Cluster ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00081 ◽

2015 ◽

Vol 11 (5) ◽

pp. 2036-2052 ◽

Cited By ~ 80

Author(s):

Xuefei Xu ◽

Wenjing Zhang ◽

Mingsheng Tang ◽

Donald G. Truhlar

Keyword(s):

Experimental Data ◽

Transition Metals ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Coupled Cluster Calculations ◽

Better Than

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Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n = 2,3,4,5)

Molecular Physics ◽

10.1080/00268979809482299 ◽

1998 ◽

Vol 94 (1) ◽

pp. 105-119 ◽

Cited By ~ 2

Author(s):

WIM KLOPPER ◽

MARTIN QUACK ◽

MARTIN SUHM

Keyword(s):

Hydrogen Exchange ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

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Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)57:2<207::aid-qua6>3.0.co;2-1 ◽

1996 ◽

Vol 57 (2) ◽

pp. 207-212 ◽

Cited By ~ 10

Author(s):

Zhiru Li ◽

Fu-Ming Tao ◽

Yuh-Kang Pan

Keyword(s):

Diatomic Molecules ◽

Basis Sets ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Counterpoise Corrections ◽

Bond Function

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The antimony-group 11 chemical bond: Dissociation energies of the diatomic molecules CuSb, AgSb, and AuSb

The Journal of Chemical Physics ◽

10.1063/1.4864116 ◽

2014 ◽

Vol 140 (6) ◽

pp. 064305 ◽

Cited By ~ 1

Author(s):

V. Carta ◽

A. Ciccioli ◽

G. Gigli

Keyword(s):

Chemical Bond ◽

Diatomic Molecules ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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Accurate Prediction of Bond Dissociation Energies and Barrier Heights for High-Energy Caged Nitro and Nitroamino Compounds Using a Coupled Cluster Theory

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b01506 ◽

2019 ◽

Vol 123 (23) ◽

pp. 4883-4890 ◽

Cited By ~ 12

Author(s):

Vitaly G. Kiselev ◽

C. Franklin Goldsmith

Keyword(s):

High Energy ◽

Accurate Prediction ◽

Coupled Cluster ◽

Bond Dissociation Energies ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Bond Dissociation ◽

Dissociation Energies ◽

Barrier Heights

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Trends in Homolytic Bond Dissociation Energies of Five- and Six-Coordinate Hydrides of Group 9 Transition Metals: Co, Rh, Ir

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b11655 ◽

2017 ◽

Vol 121 (9) ◽

pp. 1993-2000 ◽

Cited By ~ 2

Author(s):

Vassiliki-Alexandra Glezakou ◽

Roger Rousseau ◽

Stephen T. Elbert ◽

James A. Franz

Keyword(s):

Transition Metals ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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High-accuracy coupled-cluster computations of bond dissociation energies in SH, H2S, and H2O

The Journal of Chemical Physics ◽

10.1063/1.1493175 ◽

2002 ◽

Vol 117 (7) ◽

pp. 3132-3138 ◽

Cited By ~ 28

Author(s):

Lynda R. Peebles ◽

Paul Marshall

Keyword(s):

High Accuracy ◽

Coupled Cluster ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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Activation energies for the dissociation of diatomic molecules are less than the bond dissociation energies

Accounts of Chemical Research ◽

10.1021/ar50058a002 ◽

1972 ◽

Vol 5 (10) ◽

pp. 327-335 ◽

Cited By ~ 76

Author(s):

Harold Johnston ◽

John Birks

Keyword(s):

Diatomic Molecules ◽

Activation Energies ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations

Journal of Chemical Theory and Computation ◽

10.1021/ct300170y ◽

2012 ◽

Vol 8 (6) ◽

pp. 1870-1894 ◽

Cited By ~ 68

Author(s):

Pawel M. Kozlowski ◽

Manoj Kumar ◽

Piotr Piecuch ◽

Wei Li ◽

Nicholas P. Bauman ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory ◽

Benchmark Analysis ◽

Bond Dissociation ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n=2,3,4,5)

Molecular Physics ◽

10.1080/002689798168394 ◽

1998 ◽

Vol 94 (1) ◽

pp. 105-119 ◽

Cited By ~ 17

Author(s):

WIM KLOPPER ◽

MARTIN QUACK ◽

MARTIN A. SUHM

Keyword(s):

Hydrogen Exchange ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

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