Concepedia

Quantum chemical calculations of conformation, vibrational spectroscopic, electronic, NBO and thermodynamic properties of 2,2-dichloro-N-(2,3-dichlorophenyl) acetamide and 2,2-dichloro-N-(2,3-dichlorophenyl) acetamide

Neetu Choudhary, Parag Agarwal, Archana Gupta

Computational and Theoretical Chemistry · 2014 · 18 citations · 50 references

DOI

Concepts

References

50

Density-functional thermochemistry. III. The role of exact exchange

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, , +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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, , +17

Density-functional theory of atoms and molecules

James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations

, , +12

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

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Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.8K citations

, , +6