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On equilibrium structures of the water molecule
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journal
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June 2005 |
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Coupled-cluster techniques for computational chemistry: The CFOUR program package
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journal
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June 2020 |
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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
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journal
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December 2002 |
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Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers
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journal
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June 2004 |
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Theoretical Examination of O( 1 D) Insertion Reactions to Form Methanediol, Methoxymethanol, and Aminomethanol
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journal
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May 2013 |
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Determination of the Eckart molecule-fixed frame by use of the apparatus of quaternion algebra
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journal
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April 2014 |
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Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction
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journal
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May 1994 |
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Elaborated thermochemical treatment of HF, CO, N 2 , and H 2 O: Insight into HEAT and its extensions
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journal
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November 2021 |
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Calculated sextic centrifugal distortion constants of polyatomic molecules
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journal
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April 1976 |
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Vibrational Spectroscopy of Nitroalkane Chains Using Electron Autodetachment and Ar Predissociation
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journal
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August 2008 |
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Computational Prediction of the Spectroscopic Parameters of Methanediol, an Elusive Molecule for Interstellar Detection
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journal
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March 2014 |
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Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
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journal
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September 1994 |
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Ab initiomolecular dynamics study of aqueous formaldehyde and methanediol
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journal
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September 2007 |
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Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides
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journal
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August 1993 |
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The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH 2 and other molecular effects
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journal
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April 1986 |
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Dehydration of Methanediol in Aqueous Solution: An ONIOM(QM/MM) Study
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journal
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August 2016 |
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Ab Initio Coupled Cluster Determination of the Equilibrium Structures of cis - and trans -1,2-Difluoroethylene and 1,1-Difluoroethylene
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journal
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December 2010 |
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CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule
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journal
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November 2006 |
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Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides
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journal
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August 1993 |
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Second-order perturbation theory corrections to effective Fermi resonance coupling constants
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journal
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September 1993 |
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First-Principle Calculation of Reduced Masses in Vibrational Analysis Using Generalized Internal Coordinates: Some Crucial Aspects and Examples
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journal
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May 2007 |
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Complex Chemistry in Star‐forming Regions: An Expanded Gas‐Grain Warm‐up Chemical Model
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journal
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July 2008 |
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Ab Initio Structures for 90°-Twisted s-trans -1,3-Butadiene and Cyclooctatetraene: The Naked sp 2 −sp 2 Bond
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journal
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February 2008 |
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A matrix-isolation infrared spectroscopic study of the reactions of methane and methanol with ozone
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journal
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March 1994 |
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W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
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journal
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October 2006 |
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How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments
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journal
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January 2021 |
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Ab initio studies of the structures and energies of methanediol and 1,1-ethenediol
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journal
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June 1986 |
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Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory
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journal
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August 1999 |
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General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms
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journal
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April 1987 |
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A fifth-order perturbation comparison of electron correlation theories
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journal
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May 1989 |
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Rotamers of Isoprene: Infrared Spectroscopy in Helium Droplets and Ab Initio Thermochemistry
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journal
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December 2017 |
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A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
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journal
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November 2008 |
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Experimental, semi-experimental and ab initio equilibrium structures
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journal
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December 2007 |
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Theoretical Study of Decomposition of Methanediol in Aqueous Solution
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journal
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May 2015 |
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Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory
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journal
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July 2006 |
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Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian
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journal
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June 2011 |
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The trans -HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants
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journal
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October 2011 |
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Benchmark calculations with correlated molecular wave functions. V. The determination of accurate ab initio intermolecular potentials for He 2 , Ne 2 , and Ar 2
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journal
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February 1994 |
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Periodic potential energy functions with sine and cosine terms
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journal
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April 1977 |
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A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O
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journal
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July 2008 |
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Role of Torsion-Vibration Coupling in the Overtone Spectrum and Vibrationally Mediated Photochemistry of CH 3 OOH and HOOH
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journal
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November 2017 |
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Why CCSD(T) works: a different perspective
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journal
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December 1997 |
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Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics
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journal
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December 1993 |
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High Level ab Initio Energies and Structures for the Rotamers of 1,3-Butadiene
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journal
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February 2009 |
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Coupled-cluster methods including noniterative corrections for quadruple excitations
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journal
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August 2005 |
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Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts
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journal
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January 2018 |
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Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies
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journal
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April 2012 |
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Proton and carbon-13 nuclear magnetic resonance spectrometry of formaldehyde in water
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journal
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March 1983 |
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Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations
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journal
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August 2005 |
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Theoretical studies of vibrationally excited polyatomic molecules using canonical Van Vleck perturbation theory
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journal
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April 1988 |
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Vibration–Rotation Structure in Asymmetric- and Symmetric-Top Molecules
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book
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January 1972 |
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A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
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journal
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February 1992 |
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Gas Phase Hydrolysis of Formaldehyde To Form Methanediol: Impact of Formic Acid Catalysis
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journal
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April 2013 |
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Ubiquitous atmospheric production of organic acids mediated by cloud droplets
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journal
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May 2021 |
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Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case
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journal
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October 2008 |
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Periodic potential functions for pseudorotation and internal rotation
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journal
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June 1972 |
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Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
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journal
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January 2013 |
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A refined estimate of the bond length of methane
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journal
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October 1999 |
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The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study
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journal
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January 1996 |
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Importance of Angular Correlations between Atomic Electrons
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journal
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May 1962 |
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Computational challenges in Astrochemistry
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journal
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November 2017 |
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The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene
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journal
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December 2015 |
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Rapid preparation of gaseous methanediol (CH2(OH)2)
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journal
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January 2022 |
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Sextic centrifugal distortion constants of polyatomic molecules
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journal
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November 1976 |
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Synthesis of methanediol [CH 2 (OH) 2 ]: The simplest geminal diol
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journal
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December 2021 |
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Adiabatic approximations to internal rotation
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journal
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June 2006 |
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Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies
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journal
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March 2021 |
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VPT2+K spectroscopic constants and matrix elements of the transformed vibrational Hamiltonian of a polyatomic molecule with resonances using Van Vleck perturbation theory
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journal
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June 2013 |
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Theoretical investigation of the infrared spectrum of small polyynes
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journal
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January 2018 |
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The Molecular Structure of gauche ‐1,3‐Butadiene: Experimental Establishment of Non‐planarity
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journal
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January 2018 |
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Accurate multireference configuration interaction calculations on the lowest 1 Σ + and 3 Π electronic states of C 2 , CN + , BN, and BO +
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journal
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January 1995 |
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Ab initio total atomization energies of small molecules — towards the basis set limit
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journal
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September 1996 |
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An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian
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journal
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February 1994 |
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Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species
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journal
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August 2017 |
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Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory
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journal
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November 2016 |
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Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
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journal
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January 2012 |
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Accurate modeling of intermolecular forces: a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets
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journal
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March 1993 |
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Perturbative calculations of vibrational (J=0) energy levels of linear molecules in normal coordinate representations
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journal
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September 1991 |
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Molecular structure determination: Equilibrium structure of pyrimidine ( m -C 4 H 4 N 2 ) from rotational spectroscopy ( r e SE ) and high-level ab initio calculation ( r e ) agree within the uncertainty of experimental measurement
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journal
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March 2020 |
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HEAT: High accuracy extrapolated ab initio thermochemistry
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journal
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December 2004 |
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General Internal Motion of Molecules, Classical and Quantum‐Mechanical Hamiltonian
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journal
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August 1968 |
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In pursuit of the ab initio limit for conformational energy prototypes
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journal
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June 1998 |
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Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
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journal
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September 1995 |
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The hydroxyl groups internal rotations in a methanediol molecule
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journal
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June 2019 |
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Anharmonic vibrational properties of CH 2 F 2 : A comparison of theory and experiment
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journal
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December 1991 |
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Probing the limits of accuracy in electronic structure calculations: Is theory capable of results uniformly better than “chemical accuracy”?
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journal
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March 2007 |
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General formulation of the vibrational kinetic energy operator in internal bond-angle coordinates
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journal
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October 1999 |
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Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads
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journal
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July 1997 |
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Barriers to internal rotation and tunnelling splittings of the torsional states in the HO(CH2)OH, DO(CH2)OH and DO(CH2)OD molecules
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journal
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March 2020 |
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Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches
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journal
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October 2009 |
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Rotational spectroscopy and equilibrium structures of S3 and S4
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journal
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August 2005 |
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Rotation–vibration interactions in highly excited states of SO 2 and H 2 CO
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journal
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November 1991 |
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Calculation of fundamental frequencies for small polyatomic molecules: a comparison between correlation consistent and atomic natural orbital basis sets
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journal
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May 2013 |
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
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The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH + 3
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journal
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October 1990 |
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High-Accuracy ab Initio Rotation-Vibration Transitions for Water
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journal
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January 2003 |
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The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms
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journal
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May 2008 |
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Theory of Centrifugal Distortion Constants of Polyatomic Rotor Molecules
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journal
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July 1953 |
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Gaseous infrared spectra of the simplest geminal diol CH2(OH)2 and the isotopic analogues in the hydration of formaldehyde
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journal
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January 2021 |
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The anharmonic force field of ethylene, C 2 H 4 , by means of accurate ab initio calculations
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journal
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August 1995 |