Correlation-consistent configuration interaction: Accurate bond dissociation energies from simple wave functions

Constants of diatomic molecules

1979 • 5,108 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Methods of Electronic Structure Theory

1977 • 2,725 citations

Hydrocarbon Bond Dissociation Energies

1982 • 1,961 citations

Evaluated Gas Phase Basicities and Proton Affinities of Molecules; Heats of Formation of Protonated Molecules

1984 • 1,319 citations

Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods

1979 • 898 citations

Tables of molecular vibrational frequencies

1978 • 732 citations

XXXIV. Notes on the molecular orbital treatment of the hydrogen molecule

1949 • 541 citations

JANAF Thermochemical Tables, 1982 Supplement

1982 • 437 citations

Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2

1972 • 376 citations

Relation between singlet-triplet gaps and bond energies

1986 • 298 citations

Improved Quantum Theory of Many-Electron Systems. II. The Basic Method

1967 • 265 citations

Full CI calculations on BH, H2O, NH3, and HF

1983 • 211 citations

Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method

1969 • 209 citations

Reaction mechanisms and thermochemistry of vanadium ions with ethane, ethene and ethyne

1986 • 192 citations

The potential surface of X̃ 3B1 methylene (CH2) and the singlet–triplet splitting

1986 • 169 citations

Structure and energetics of simple carbenes methylene, fluoromethylene, chloromethylene, bromomethylene, difluoromethylene, and dichloromethylene

1977 • 166 citations

Ground-State Vibrational Energy Levels of Polyatomic Transient Molecules

1984 • 164 citations

Correlation-consistent singlet–triplet gaps in substituted carbenes

1988 • 147 citations

Periodic trends in transition metal-hydrogen, metal-carbon, and metal-oxygen bond dissociation energies. Correlation with reactivity and electronic structure

1981 • 137 citations

The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions

1969 • 121 citations

Ion beam studies of the reactions of atomic cobalt ions with alkanes: determination of metal-hydrogen and metal-carbon bond energies and an examination of the mechanism by which transition metals cleave carbon-carbon bonds

1981 • 116 citations

New Techniques for the Computation of Multiconfiguration Self-Consistent Field (MCSCF) Wavefunctions

1972 • 116 citations

Theoretical studies of transition-metal hydrides. 1. Bond energies for MH+ with M = Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn

1986 • 97 citations

Orbital optimization in electronic wave functions; equations for quadratic and cubic convergence of general multiconfiguration wave functions

1976 • 95 citations

Study of the ground state potential curve and dipole moment of OH by the method of optimized valence configurations

1974 • 92 citations

Homolytic and heterolytic bond dissociation energies of the second row group 8, 9, and 10 diatomic transition-metal hydrides: correlation with electronic structure

1986 • 92 citations

Halomethylenes: effects of halogen substitution on absolute heats of formation

1985 • 84 citations

Gas-phase photodissociation of FeCH2+ and CoCH2+: determination of the carbide, carbyne, and carbene bond energies

1986 • 82 citations

Methylene: ab initio vibronic analysis and reinterpretation of the spectroscopic and negative ion photoelectron experiments

1978 • 81 citations

New predictions for singlet-triplet gaps of substituted carbenes

1987 • 78 citations

Bond energy-bond order relations in transition-metal bonds: vanadium

1984 • 73 citations

The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

1969 • 71 citations

Extended Hartree—Fock Wavefunctions: General Theory of Optimized-Valence Configurations and Its Application to Diatomic Molecules

1967 • 70 citations

Theoretical studies of transition-metal hydrides. 2. Calcium monohydride(1+) through zinc monohydride(1+)

1987 • 65 citations

Theoretical studies of transition-metal hydrides. 3. SrH+ through CdH+

1987 • 60 citations

Dissociation potential for breaking a CH bond in methane

1985 • 58 citations

The chromium methylidene cation: CrCH2+

1984 • 58 citations

The incorporation of quadratic convergence into open-shell self-consistent field equations

1970 • 57 citations

Electron correlation, basis sets, and the methylene singlet–triplet gap

1987 • 55 citations

Chemistry without solvents: properties and reactions of organometallic complexes in the gas phase

1979 • 35 citations

New Theoretical Description of the Carbon-Carbon Triple Bond

1986 • 32 citations

Photoionization threshold measurements for CF2 loss from perfluoropropylene, perfluorocyclopropane, and trifluoromethylbenzene. The heat of formation of CF2 and consideration of the potential-energy surface for interconversion of isomeric C3F6 neutrals and ions

1981 • 32 citations

Multireference CCI calculations on the bond distance and dissociation energies of methane

1985 • 29 citations

Mass Spectometric Study of the High Temperature Equilibrium C₂F₄ ↔2CF₂ and the Heat of Formation of the CF₂ Radical

1968 • 25 citations

Ion-molecule reactions involving halomethyl ions; heats of formation of halomethyl ions

1977 • 25 citations

Ab initio determination of the dissociation energy of the X3Σ− state of imidogen

1973 • 23 citations

Proton affinity of dichlorocarbene

1978 • 19 citations