Concepedia

Hydrogen bonded dimers of small alkyl substituted amides: Structures, energetics, and spectral analyses based on density functional theory calculations

Zhiyong Zeng, Yi-Siang Wang, Sheng D. Chao

Computational and Theoretical Chemistry · 2017 · 15 citations · 40 references

DOI

Concepts

References

40

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

, , +17

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

Note on an Approximation Treatment for Many-Electron Systems

CHR. KN. MØLLER, M. S. Plesset · Physical Review · 1934 · 14.6K citations

, , +11

Basis-set convergence of correlated calculations on water

Trygve Helgaker, Wim Klopper, Henrik Koch et al. · The Journal of Chemical Physics · 1997 · 2.6K citations

, , +17

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

Guntram Rauhut, Péter Pulay · The Journal of Physical Chemistry · 1995 · 1.9K citations

, , +10