Vibrational spectra and assignments of 2-amino-5-iodopyridine by ab initio Hartree–Fock and density functional methods

References

Page 1

	Year	Citations
Density-functional thermochemistry. III. The role of exact exchange Axel D. Becke The Journal of Chemical Physics Electron DensityChemical ThermodynamicsEngineeringPhysicsNatural Sciences	1993	101.1K
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Chengteh Lee, Weitao Yang, Robert G. Parr Physical review. B, Condensed matter Electron DensityGradient ExpansionsEngineeringPhysicsTheoretical Inorganic Chemistry	1988	98.6K
Optimization of equilibrium geometries and transition structures H. Bernhard Schlegel Journal of Computational Chemistry Mathematical ProgrammingNumerical AnalysisEngineeringMultidisciplinary Design OptimizationEnergy Minimization	1982	3.8K
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, Israel Journal of Chemistry Mp2 Fundamental FrequenciesEngineeringHarmonic FrequenciesComputational ChemistryChemistry	1993	807
Scaling factors for the prediction of vibrational spectra. I. Benzene molecule M. Alcolea Palafox International Journal of Quantum Chemistry EngineeringScaled FrequenciesComputational ChemistryI. Benzene MoleculeChemistry	2000	427
Vibrational spectra of polyatomic molecules W.J.O.-T. Journal of Molecular Structure Vibronic InteractionMolecular SpectroscopyVibrational SpectraNatural SciencesSpectroscopy	1975	405
The infra-red spectra of chloro- and bromobenzene derivatives—II. Nitrobenzenes E.F. Mooney Spectrochimica Acta Infra-red SpectraOrganic ChemistryChemistryMolecular ChemistryHalogenation	1964	203
3,5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra V. K. Rastogi, M. Alcolea Palafox, R.P Tanwar, Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy Natural SciencesSpectroscopyAb Initio CalculationsComputational ChemistryQuantum Chemistry	2002	188
The infrared spectra of chloro- and bromobenzene derivatives—I E.F. Mooney Spectrochimica Acta DerivativesInfrared SpectroscopyOrganic ChemistryChemistryHalogenation	1963	146
Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine V. Krishnakumar, R. John Xavier Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy Vibrational SpectraTheoretical Inorganic ChemistryNatural SciencesSpectra-structure CorrelationComputational Chemistry	2004	113

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