Concepedia

Theoretical study on the mechanisms and kinetics of the β-elimination of 2,2-dihaloethyltrihalosilanes (X = F, Cl, Br) compounds: a DFT study along with a natural bond orbital analysis

Ahmad Reza Oliaey, Abolfazl Shiroudi, Ehsan Zahedi, Michaël S. Deleuze

Reaction Kinetics Mechanisms and Catalysis · 2017 · 18 citations · 56 references

DOI

Concepts

References

56

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.7K citations

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.8K citations

, , +4

An improved algorithm for reaction path following

Carlos A. Gonzalez, H. Bernhard Schlegel · The Journal of Chemical Physics · 1989 · 6.1K citations

, , +9

Reaction path following in mass-weighted internal coordinates

Carlos González, H. Bernhard Schlegel · The Journal of Physical Chemistry · 1990 · 5.9K citations

, , +4