An AB initio study of the dependence of molecular geometry on basis set

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

1971 • 9,621 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

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

Gaussian basis sets for the first and second row atoms

1970 • 497 citations

Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations

1970 • 377 citations

Homodesmotic reactions for the assessment of stabilization energies in benzenoid and other conjugated cyclic hydrocarbons

1976 • 261 citations

Molecular orbital theory of the electronic structure of organic compounds. VI. Geometries and energies of small hydrocarbons

1971 • 253 citations

An alternative approach to the problem of assessing stabilization energies in cyclic conjugated hydrocarbons

1975 • 225 citations

High resolution infrared spectra of C212H2, C12C13H2, and C213H2

1964 • 184 citations

Calculation of the Average Structure of Ethylene

1966 • 148 citations

Ab initio calculation of the force field of ethylene

1971 • 123 citations

The vinylidene-acetylene rearrangement. A self-consistent electron pairs study of a model unimolecular reaction

1978 • 118 citations

Application of self-consistent-field ab initio calculations to organic molecules

1976 • 111 citations

Floating spherical Gaussian orbital model of molecular structure. IV. Hydrocarbons

1968 • 97 citations

Study of the Electronic Structure of Molecules. XVII. Analysis of the Formation of the Acetylene, Ethylene, and Ethane Molecules in the Hartree-Fock Model

1972 • 83 citations

Contributions of resonance, hybridization, and nonbonded interactions to the structure of butadiene

1976 • 77 citations

Rotation–Vibration Constants of Acetylene*

1963 • 57 citations

Simple procedure for estimating the Hartree-Fock-limit energies of molecules

1974 • 48 citations

A comparative ab initio study of ethylene, acetylene and benzene

1973 • 47 citations

Floating Spherical Gaussian Orbital Model of Molecular Structure. VI. Double-Gaussian Modification

1969 • 42 citations

Molecular orbital theory of the electronic structure of organic compounds. XIV. Equilibrium geometries and energies of low-lying excited states

1972 • 39 citations

Organic transition states. IV. Concerted elimination of hydrogen chloride from ethyl chloride

1975 • 33 citations

The use of 90°-1,3-butadiene as a reference structure for the evaluation of stabilization energies for benzene and other conjugated cyclic hydrocarbons

1976 • 30 citations

Correlation energy contributions to reaction heats

1977 • 25 citations

The molecular structures of ethylene and 1,1-dichloro-cyclopropane: a comparison of averaged structures

1975 • 19 citations

Small gaussian basis sets in ab initio calculations

1971 • 16 citations

The prediction of bond lengths by AB initio SCF LCAO MO calculations using STO 2G expansions

1970 • 15 citations