Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

Carlos A. Jiménez-Hoyos; Benjamin G. Janesko; Gustavo E. Scuseria

doi:10.1039/b810877c

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

Physical Chemistry Chemical Physics ◽

10.1039/b810877c ◽

2008 ◽

Vol 10 (44) ◽

pp. 6621 ◽

Cited By ~ 66

Author(s):

Carlos A. Jiménez-Hoyos ◽

Benjamin G. Janesko ◽

Gustavo E. Scuseria

Keyword(s):

Vibrational Frequencies ◽

Density Functionals ◽

Infrared Intensities

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Molecular geometry, vibrational frequencies, infrared intensities and CN effective bond charges in a series of simple nitrile compounds: HF/6–31+G(d,p) molecular orbital study

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00140-3 ◽

1997 ◽

Vol 436-437 ◽

pp. 427-433 ◽

Cited By ~ 6

Author(s):

Todor Dudev ◽

Petia Bobadova-Parvanova ◽

Daniela Pencheva ◽

Boris Galabov

Keyword(s):

Molecular Orbital ◽

Molecular Geometry ◽

Vibrational Frequencies ◽

Molecular Orbital Study ◽

Orbital Study ◽

Infrared Intensities

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Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study

Chemical Physics Letters ◽

10.1016/0009-2614(86)85106-5 ◽

1986 ◽

Vol 126 (1) ◽

pp. 1-6 ◽

Cited By ~ 24

Author(s):

J.Stephen Binkley ◽

Michael J. Frisch ◽

Henry F. Schaefer

Keyword(s):

Theoretical Study ◽

Vibrational Frequencies ◽

Hartree Fock ◽

Infrared Intensities

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Protonated disilyne, Si2H+3: Molecular structures, vibrational frequencies, and infrared intensities

The Journal of Chemical Physics ◽

10.1063/1.459446 ◽

1990 ◽

Vol 93 (10) ◽

pp. 7230-7242 ◽

Cited By ~ 16

Author(s):

Brenda Thies Colegrove ◽

Henry F. Schaefer

Keyword(s):

Vibrational Frequencies ◽

Molecular Structures ◽

Infrared Intensities

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Structures, thermochemistry, vibrational frequencies and integrated infrared intensities of SF5CF3and SF5, with implications for global temperature patterns

Molecular Physics ◽

10.1080/00268970410001713263 ◽

2004 ◽

Vol 102 (13) ◽

pp. 1415-1439 ◽

Cited By ~ 12

Author(s):

Wenguo Xu * ◽

Cuiling Xiao ◽

Qianshu Li ◽

Yaoming Xie ◽

Henry F. Schaefer

Keyword(s):

Vibrational Frequencies ◽

Global Temperature ◽

Infrared Intensities

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Effects of wave function modifications on calculated CH vibrational frequencies and infrared intensities of the dihaloethylenes

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(96)01790-8 ◽

1997 ◽

Vol 53 (5) ◽

pp. 733-747 ◽

Cited By ~ 19

Author(s):

João Bosco P. da Silva ◽

Mozart N. Ramos ◽

Roy E. Bruns

Keyword(s):

Wave Function ◽

Vibrational Frequencies ◽

Infrared Intensities

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Azines. Effect of basis set on calculated vibrational frequencies, infrared intensities and Raman intensities

Journal of Molecular Structure ◽

10.1016/0022-2860(90)87007-k ◽

1990 ◽

Vol 224 ◽

pp. 61-71 ◽

Cited By ~ 26

Author(s):

Kenneth B. Wiberg

Keyword(s):

Vibrational Frequencies ◽

Basis Set ◽

Infrared Intensities ◽

Raman Intensities

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A computational investigation of the equilibrium geometries, energetics, vibrational frequencies, infrared intensities and Raman activities of C2O y (y = 3, 4) species

Molecular Physics ◽

10.1080/00268976.2020.1837404 ◽

2020 ◽

pp. e1837404

Author(s):

Brian C. Ferrari ◽

Chris J. Bennett

Keyword(s):

Vibrational Frequencies ◽

Computational Investigation ◽

Infrared Intensities ◽

Equilibrium Geometries

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The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities

The Journal of Chemical Physics ◽

10.1063/1.465764 ◽

1993 ◽

Vol 99 (1) ◽

pp. 403-416 ◽

Cited By ~ 155

Author(s):

J. Russell Thomas ◽

Bradley J. DeLeeuw ◽

George Vacek ◽

T. Daniel Crawford ◽

Yukio Yamaguchi ◽

...

Keyword(s):

Systematic Study ◽

Dipole Moments ◽

Theoretical Method ◽

Vibrational Frequencies ◽

Basis Set ◽

Infrared Intensities ◽

Equilibrium Geometries

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Vibrational frequencies and infrared intensities for H2CN+, protonated HCN

The Journal of Chemical Physics ◽

10.1063/1.447009 ◽

1984 ◽

Vol 80 (6) ◽

pp. 2977-2978 ◽

Cited By ~ 36

Author(s):

Timothy J. Lee ◽

Henry F. Schaefer

Keyword(s):

Vibrational Frequencies ◽

Infrared Intensities

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Factorial design and principal component analyses of the vibrational frequencies and infrared intensities of methane and silane

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04834-8 ◽

1997 ◽

Vol 394 (2-3) ◽

pp. 187-196 ◽

Cited By ~ 7

Author(s):

Anselmo E. de Oliveira ◽

Roy E. Bruns

Keyword(s):

Factorial Design ◽

Principal Component ◽

Vibrational Frequencies ◽

Principal Component Analyses ◽

Infrared Intensities

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