Density‐functional methods give accurate vibrational frequencies and spin densities for phenoxyl radical

The Journal of Chemical Physics ◽

10.1063/1.468901 ◽

1995 ◽

Vol 102 (4) ◽

pp. 1689-1698 ◽

Author(s):

Yue Qin ◽

Ralph A. Wheeler

Keyword(s):

Density Functional ◽

Phenoxyl Radical ◽

Vibrational Frequencies ◽

Density Functional Methods ◽

Functional Methods ◽

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Effect of the Reference Geometry and the Exchange Correlation Functional on the Vibrational Frequencies Calculated by Density Functional Methods. The Examples of Benzene and Nickel, Chromium, and Iron Carbonyls

The Journal of Physical Chemistry ◽

10.1021/j100029a019 ◽

1995 ◽

Vol 99 (29) ◽

pp. 11417-11423 ◽

Author(s):

Attila Berces ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Exchange Correlation ◽

Iron Carbonyls ◽

Density Functional Methods ◽

Nickel Chromium ◽

Functional Methods

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Vibrational frequencies and structure of 2-thiouracil by Hartree–Fock, post-Hartree–Fock and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(02)00409-2 ◽

2003 ◽

Vol 59 (11) ◽

pp. 2473-2486 ◽

Author(s):

M.Alcolea Palafox ◽

V.K Rastogi ◽

R.P Tanwar ◽

Lalit Mittal

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods

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Molecular structure, normal coordinate analysis, harmonic vibrational frequencies, NBO, HOMO–LUMO analysis and detonation properties of (S)-2-(2-oxopyrrolidin-1-yl) butanamide by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.09.055 ◽

2014 ◽

Vol 118 ◽

pp. 702-715 ◽

Author(s):

S. Renuga ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Vibrational Frequencies ◽

Normal Coordinate Analysis ◽

Detonation Properties ◽

Normal Coordinate ◽

Density Functional Methods ◽

Functional Methods ◽

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Theoretical studies of the structures and vibrational frequencies of actinide compounds using relativistic effective core potentials with Hartree–Fock and density functional methods: UF6, NpF6, and PuF6

The Journal of Chemical Physics ◽

10.1063/1.476988 ◽

1998 ◽

Vol 109 (10) ◽

pp. 3875-3881 ◽

Author(s):

P. Jeffrey Hay ◽

Richard L. Martin

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Theoretical Studies ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods ◽

Effective Core Potentials

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The electronic structure and vibrational frequencies of CNN and SiNN from local density functional methods

The Journal of Chemical Physics ◽

10.1063/1.463243 ◽

1992 ◽

Vol 97 (2) ◽

pp. 1157-1161 ◽

Author(s):

David A. Dixon ◽

Roger L. DeKock

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Local Density ◽

Vibrational Frequencies ◽

Density Functional Methods ◽

Functional Methods ◽

Local Density Functional

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Study of structures, energies and vibrational frequencies of (O2)n+ (n=2–5) clusters by GGA and meta-GGA density functional methods

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.12.022 ◽

2015 ◽

Vol 1056 ◽

pp. 24-36 ◽

Author(s):

Govinda Prasad Khanal ◽

Rajendra Parajuli ◽

Elangannan Arunan ◽

Shinichi Yamabe ◽

Kenzo Hiraoka ◽

...

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Methods ◽

Functional Methods

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Density functional theory study of vibrational spectra. 1. Performance of several density functional methods in predicting vibrational frequencies

Vibrational Spectroscopy ◽

10.1016/0924-2031(96)00009-4 ◽

1996 ◽

Vol 12 (1) ◽

pp. 53-63 ◽

Author(s):

Xuefeng Zhou ◽

Christine J.M. Wheeless ◽

Ruifeng Liu

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Density Functional Methods ◽

Functional Methods

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Structure and reactivity of amorphous silicon nitride investigated with density-functional methods

Journal of Non-Crystalline Solids ◽

10.1016/s0022-3093(01)00676-7 ◽

2001 ◽

Vol 293-295 ◽

pp. 238-243 ◽

Author(s):

Peter Kroll

Keyword(s):

Silicon Nitride ◽

Amorphous Silicon ◽

Density Functional ◽

Amorphous Silicon Nitride ◽

Density Functional Methods ◽

Functional Methods

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Electronic structure and the minimum conductance of a graphene layer on SiO2from density functional methods

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/19/38/386228 ◽

2007 ◽

Vol 19 (38) ◽

pp. 386228 ◽

Author(s):

M W C Dharma-wardana

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Graphene Layer ◽

Density Functional Methods ◽

Functional Methods

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Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods

Theoretical Chemistry Accounts ◽

10.1007/s00214-008-0420-0 ◽

2008 ◽

Vol 120 (4-6) ◽

pp. 437-445 ◽

Author(s):

Sandra Schinzel ◽

Robert Müller ◽

Martin Kaupp

Keyword(s):

Electron Paramagnetic Resonance ◽

Concanavalin A ◽

Density Functional ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

Density Functional Methods ◽

Functional Methods ◽

Electron Paramagnetic

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