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Theoretical quantum chemical study of benzoic acid: Geometrical parameters and vibrational wavenumbers

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Scaling factors for the prediction of vibrational spectra. I. Benzene molecule

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Infrared spectra and conformation of methyl-substituted benzoic acids

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Optimization of parameters for semiempirical methods I. Method

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Calculations of molecular vibrational frequencies using semiempirical methods

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Development of an Ab Initio Based Database of Vibrational Force Fields for Organic Molecules

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Hartree-Fock calculation of the harmonic force constants and equilibrium geometry of formaldehyde

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An ab initio calculation on proton transfer in the benzoic acid dimer

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Highly correlated systems: Structure, binding energy and harmonic vibrational frequencies of ozone

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Far-infrared spectra of benzoic acid

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An infrared study on matrix-isolated benzoic acid

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Investigation of hydrogen bond structure in benzoic acid solutions

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A comparative study of the vibrational frequencies and intensities in benzocaine by means of semiempirical methods: AM1, MINDO/3 and MNDO

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Consequences des variations non monotones des fréquences v(XH) en fonction du caractère ionique sur les relations fréquences-facteurs de Hammett

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Vibrational spectra, normal vibrations and infrared intensities of six isotopic benzoic acids

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Surface-enhanced Raman, normal Raman and infrared spectra of chlorobenzoic acids

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Structure and spectral characteristics of o-aminobenzoic acid by AM1

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Vibrational frequencies, conformations and geometry of procaine

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Infrared spectra of benzoic acid monomers and dimers in argon matrix

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Microwave spectrum of benzoic acid

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SAM1; The first of a new series of general purpose quantum mechanical molecular models

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An introduction to density functional theory in chemistry

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Modern Density Functional Theory - A Tool for Chemistry

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Ab initio molecular orbital theory

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Ab initio studies of free and monohydrated carboxylic acids in the gas phase

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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

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Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

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Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

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Normal Vibrations and Intermolecular Forces of Crystalline Benzene and Naphthalene

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Excited-state dynamics of hydrogen-bonded dimers of benzoic acid

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Interpretation for the anomaly of the C=O stretching band in benzoic acid crystal

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Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction

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Comparison of theab initioforce constants of ethane, ethylene and acetylene

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Infrared and Raman Study of the Local Anesthetic Procaine

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Density-functional exchange-energy approximation with correct asymptotic behavior

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

inferredcites →https://doi.org/10.1107/s0567740880007030openalex-snapshot

A refinement of the benzoic acid structure at room temperature

inferredcites →https://doi.org/10.1107/s0567740880010333openalex-snapshot

A refinement of the benzoic acid structure at room temperature; erratum

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IR-spectroscopic investigation of the self-association of carboxylic acids in a low-temperature argon matrix

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Spectroscopy of p -Methoxybenzoic Acid: An AM1 and ab Initio Study

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