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El-Azhary, A. A., Suter, H. U. (1996) Comparison between Optimized Geometries and Vibrational Frequencies Calculated by the DFT Methods. The Journal of Physical Chemistry, 100 (37). 15056-15063 doi:10.1021/jp960618o

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Reference TypeJournal (article/letter/editorial)
TitleComparison between Optimized Geometries and Vibrational Frequencies Calculated by the DFT Methods
JournalThe Journal of Physical Chemistry
AuthorsEl-Azhary, A. A.Author
Suter, H. U.Author
Year1996 (January)Volume100
Issue37
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/jp960618oSearch in ResearchGate
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Mindat Ref. ID8043375Long-form Identifiermindat:1:5:8043375:4
GUID0
Full ReferenceEl-Azhary, A. A., Suter, H. U. (1996) Comparison between Optimized Geometries and Vibrational Frequencies Calculated by the DFT Methods. The Journal of Physical Chemistry, 100 (37). 15056-15063 doi:10.1021/jp960618o
Plain TextEl-Azhary, A. A., Suter, H. U. (1996) Comparison between Optimized Geometries and Vibrational Frequencies Calculated by the DFT Methods. The Journal of Physical Chemistry, 100 (37). 15056-15063 doi:10.1021/jp960618o
In(1996, January) The Journal of Physical Chemistry Vol. 100 (37) American Chemical Society (ACS)

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El-Azhary, A. A., Suter, H. U., Kubelka, J. (1998) Experimental and Theoretical Investigation of the Geometry and Vibrational Frequencies of 1,2,3-Triazole, 1,2,4-Triazole, and Tetrazole Anions. The Journal of Physical Chemistry A, 102 (3). 620-629 doi:10.1021/jp9719568
Alizadeh, M.H., Emampour, J.S., Salimi, A.R., Razavi, H. (2007) Comparison between optimized geometries and vibrational frequencies calculated by the DFT methods for the Anderson-type heteropolyanion: Hexamolybdoaluminate(III), [AlIII(OH)6Mo6O18]3−. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 66 (4) 1126-1132 doi:10.1016/j.saa.2006.05.023
El-Azhary, Adel A., Suter, Hans Ulrich (1995) Correlated ab Initio Force Fields and Vibrational Analysis of the Spectra of Isoxazole and Isothiazole. The Journal of Physical Chemistry, 99 (34). 12751-12758 doi:10.1021/j100034a011
Papasavva, Stella, Illinger, Karl H., Kenny, Jonathan E. (1996) Ab Initio Calculations on Fluoroethanes:  Geometries, Dipole Moments, Vibrational Frequencies, and Infrared Intensities. The Journal of Physical Chemistry, 100 (24). 10100-10110 doi:10.1021/jp960017x
El-Azhary, Adel A (1996) Vibrational analysis of the spectra of 1,3,4-oxadiazole, 1,3,4-thiadiazole, 1,2,5-oxadiazole and 1,2,5-thiadiazole: comparison between DFT, MP2 and HF force fields. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 52 (1) 33-44 doi:10.1016/0584-8539(95)01535-3
Engels, B., Suter, H. U., Perić, M. (1996) Ab Initio Investigation of Vibrational Effects on Magnetic Hyperfine Coupling Constants in the X3Σg-State of B2H2. The Journal of Physical Chemistry, 100 (24). 10121-10122 doi:10.1021/jp9604094
Doubleday, Charles (1996) Tetramethylene Optimized by MRCI and by CASSCF with a Multiply Polarized Basis Set. The Journal of Physical Chemistry, 100 (37). 15083-15086 doi:10.1021/jp961043y
Bettens, Ryan P. A. (2004) Comparison of Fundamental and Harmonic Frequencies of First-Row Closed-Shell Diatomics Calculated Using Full ab Initio Methods and Composite Methods. The Journal of Physical Chemistry A, 108 (10). 1826-1829 doi:10.1021/jp035924y
El-Azhary, A. A., Al-Kahtani, A. A. (2005) Experimental and Theoretical Study of the Vibrational Spectra of Free 12-Crown-4. The Journal of Physical Chemistry A, 109 (20). 4505-4511 doi:10.1021/jp050213g
Schlegel, H. Bernhard (1982) Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 1. Comparison of the equilibrium geometries, transition structures, and vibrational frequencies. The Journal of Physical Chemistry, 86 (25). 4878-4882 doi:10.1021/j100222a009
Nara, Masayuki, Torii, Hajime, Tasumi, Mitsuo (1996) Correlation between the Vibrational Frequencies of the Carboxylate Group and the Types of Its Coordination to a Metal Ion:  Anab InitioMolecular Orbital Study. The Journal of Physical Chemistry, 100 (51). 19812-19817 doi:10.1021/jp9615924
 
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