Concepedia

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one

S. Muthu, M. Prasath, E. Isac Paulraj, R. Arun Balaji

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 27 citations · 39 references

DOI

Concepts

References

39

cclib: A library for package‐independent computational chemistry algorithms

Noel M. O’Boyle, Adam L. Tenderholt, Karol M. Langner · Journal of Computational Chemistry · 2007 · 6K citations

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.8K citations

, , +12

Nonlinear Dielectric Polarization in Optical Media

D. A. Kleinman · Physical Review · 1962 · 2.4K citations

, , +13

Chemical hardness and density functional theory

Ralph G. Pearson · Journal of Chemical Sciences · 2005 · 879 citations

, , +7

Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero‐Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies

John A. Pople, Anthony P. Scott, Ming Wah Wong et al. · Israel Journal of Chemistry · 1993 · 807 citations

, , +17