Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane.

No abstract is available for this paper.

• Publication year

  2018

• Venue

  Journal of Chemical Physics

• Publication date

  2018-02-14

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1063/1.5018053PMID 29448780
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Axial-equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane.

  2017cited by this paper
• Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures.

  2017cited by this paper
• The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computations.

  2016cited by this paper
• From the determination of the accurate equilibrium structure of 1-methylthymine by gas electron diffraction and coupled cluster computations to the observation of methylation and flexibility effects in pyrimidine nucleobases.

  2015cited by this paper
• Accurate equilibrium structures for piperidine and cyclohexane.

  2015cited by this paper
• Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules containing the OH or the CH3 group

  2014cited by this paper
• A benchmark study of molecular structure by experimental and theoretical methods: Equilibrium structure of uracil from gas-phase electron diffraction data and coupled-cluster calculations

  2013cited by this paper
• Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene.

  2013cited by this paper
• Deformation of the benzene ring upon fluorination: equilibrium structures of all fluorobenzenes

  2013cited by this paper
• Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer

  2013cited by this paper
• Molpro: a general‐purpose quantum chemistry program package

  2012cited by this paper
• Semiexperimental equilibrium structure of the lower energy conformer of glycidol by the mixed estimation method.

  2012cited by this paper
• Equilibrium CO bond lengths

  2012cited by this paper
• Semiexperimental equilibrium structures for the equatorial conformers of N-methylpiperidone and tropinone by the mixed estimation method.

  2012cited by this paper
• Accuracy of the rotational constants

  2011cited by this paper
• Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.

  2011cited by this paper
• Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections.

  2011cited by this paper
• Equilibrium Molecular Structures : From Spectroscopy to Quantum Chemistry

  2010cited by this paper
• Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures.

  2010cited by this paper
• Accurate determination of the structure of 1,3,5-trifluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio calculations

  2010cited by this paper
• Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

  2010cited by this paper
• Microwave, infrared, and Raman spectra, r0 structural parameters, conformational stability, and vibrational assignment of ethynylcyclohexane

  2010cited by this paper
• The empirical equilibrium structure of diacetylene

  2008cited by this paper
• Femtosecond degenerate four-wave mixing of carbon disulfide: high-accuracy rotational constants.

  2006cited by this paper
• Equilibrium structure of methylcyanide

  2006cited by this paper
• Robust Regression and Outlier Detection

  2005cited by this paper
• Molecular structure of proline.

  2004cited by this paper
• Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N(2), F(2), and CO.

  2004cited by this paper
• Robust weighting in least-squares fits

  2003cited by this paper
• Anharmonic molecular force fields

  2002cited by this paper
• Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants

  2002cited by this paper
• Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

  2002cited by this paper
• The accurate determination of molecular equilibrium structures

  2001cited by this paper
• Equilibrium structure of LiCCH

  2000cited by this paper
• Equilibrium Structure of cis-Hex-3-ene-1,5-diyne and Relevance to the Bergman Cyclization

  2000cited by this paper
• Least-Squares Mass-Dependence Molecular Structures.

  1999cited by this paper
• Chapter 3 The quest for the equilibrium structure of molecules

  1999cited by this paper
• CCSDT calculations of molecular equilibrium geometries

  1997cited by this paper
• Ab initio spectroscopic constants and the equilibrium geometry of HCCF

  1993cited by this paper
• Density-functional thermochemistry. III. The role of exact exchange

  1993cited by this paper
• Rotational Spectra of CH2DCCH and CH3CCD: Experimental and ab Initio Equilibrium Structures of Propyne

  1993cited by this paper
• Equilibrium geometry of HC3N

  1993cited by this paper
• Calculated spectroscopic constants and the equilibrium geometry of HCCCl

  1993cited by this paper
• On the ab initio determination of higher-order force constants at nonstationary reference geometries

  1993cited by this paper
• Standard deviations in weighted least-squares analyses

  1992cited by this paper
• A theoretical investigation of HC2NC and HNC3

  1992cited by this paper
• A fifth-order perturbation comparison of electron correlation theories

  1989cited by this paper
• Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

  1989cited by this paper
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

  1988cited by this paper
• Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

  1984cited by this paper
• The range of a data set: A quick estimator of the standard deviation

  1983cited by this paper
• A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

  1982cited by this paper
• Fabry–Perot cavity pulsed Fourier transform microwave spectrometer with a pulsed nozzle particle source

  1981cited by this paper
• Microwave spectrum of ethynyl-cyclohexane

  1980cited by this paper
• Cubic force constants and equilibrium geometry of methane from Hartree–Fock and correlated wavefunctions

  1978cited by this paper
• A versatile method for molecular structure determinations from ground state rotational constants

  1973cited by this paper
• Self-Consistent Equations Including Exchange and Correlation Effects

  1965cited by this paper
• A NEW CRITERION FOR THE DETERMINATION OF MOLECULAR STRUCTURES FROM GROUND STATE ROTATIONAL CONSTANTS

  1958cited by this paper
• Matrices D—1 and G—1 in the Theory of Molecular Vibrations

  1956cited by this paper
• Determination of Molecular Structure from Microwave Spectroscopic Data

  1953cited by this paper
• Note on an Approximation Treatment for Many-Electron Systems

  1934cited by this paper

• High-Resolution Rotational Spectra and Molecular Structures of 2-Cyanothiophene and 3-Cyanothiophene

  2026cites this paper
• Centimeter-Wave Rotational Spectroscopy of Ethynylbenzonitriles: Structural Analysis and Astronomical Search.

  2025cites this paper
• Laboratory Rotational Spectra of Cyanocyclohexane and Its Siblings (1- and 4-Cyanocyclohexene) Using a Compact CP-FTMW Spectrometer for Interstellar Detection.

  2025cites this paper
• Cyano-Polycyclic Aromatic Hydrocarbon Interstellar Candidates: Laboratory Identification, Equilibrium Structure and Astronomical Search of Cyanobiphenylene

  2024cites this paper
• Rotational Spectra of Singly Substituted Rare Isotopologues of Two Conformers of 3,3,3-Trifluoropropanol

  2023cites this paper
• Equilibrium structures of selenium compounds: The torsionally flexible molecule of selenophenol.

  2023cites this paper
• Determination of the "privileged structure" of 8-hydroxyquinoline.

  2021cites this paper
• How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example.

  2021cites this paper
• Structural and Energetic Properties of Amino Acids and Peptides Benchmarked by Accurate Theoretical and Experimental Data.

  2021cites this paper
• Computational study of inversion‐topomerization pathways in 1, 3‐dimethylcyclohexane and 1, 4‐dimethylcyclohexane : Ab initio conformational analysis

  2020cites this paper
• Least-Squares Method

  2020cites this paper
• Accurate Structure Determination of Free Molecules

  2020cites this paper
• Equilibrium Structures from Spectroscopy

  2020cites this paper
• Catastrophic cancellation in elastic collision lab experiments

  2019cites this paper
• The S-S Bridge: A Mixed Experimental-Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide.

  2019cites this paper
• How flexible is the disulfide linker? A combined rotational-computational investigation of diallyl disulfide.

  2019cites this paper
• Experiment and theory at the convergence limit: accurate equilibrium structure of picolinic acid by gas-phase electron diffraction and coupled-cluster computations.

  2018cites this paper
• Equilibrium molecular structures of vinyl carbon chains: Vinyl acetylene, vinyl diacetylene, and vinyl cyanide

  2018cites this paper