Measured Dissociation Energy Doesn’t Match Theory

Physics ◽  
2018 ◽  
Vol 11 ◽  
Author(s):  
Anonymous
Keyword(s):  
Dissociation Energy ◽  
Match Theory

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Dissociation Energy ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Iodine Species ◽  
Explicitly Correlated ◽  
High Level ◽  
Cluster Methods ◽  
Small Separation

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized. As in previous studies, we find that the most efficient way to obtain HLCs is to combine (T) from conventional CCSD(T) calculations with explicitly correlated CCSD-F12–MP2-F12 differences.</p>

The dissociation energy of TiO determined from a crossed-beam study of the Ti + NO → TiO + N reaction

1997 ◽  
Vol 266 (3-4) ◽  
pp. 335-341 ◽  
Author(s):  
Christian Naulin ◽  
Ian M. Hedgecock ◽  
Michel Costes
Keyword(s):  
Dissociation Energy

Computational determination of equilibrium geometry and dissociation energy of the water dimer

2000 ◽  
Vol 2 (10) ◽  
pp. 2227-2234 ◽  
Author(s):  
W. Klopper ◽  
J. G. C. M. van Duijneveldt-van de Rijdt ◽  
F. B. van Duijneveldt
Keyword(s):  
Dissociation Energy ◽  
Water Dimer ◽  
Equilibrium Geometry

Dissociation energy of gaseous gallium monophosphide

1967 ◽  
Vol 54 (23) ◽  
pp. 614-615 ◽  
Author(s):  
Karl A. Gingerich ◽  
Vincenzo Piacente
Keyword(s):  
Dissociation Energy

Dissociation Energy of the Gaseous TlBi Molecule

1972 ◽  
Vol 56 (5) ◽  
pp. 1978-1980 ◽  
Author(s):  
G. De Maria ◽  
L. Malaspina ◽  
V. Piacente
Keyword(s):  
Dissociation Energy
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