An evaluation of the performance of diffuse function‐augmented basis sets for second row elements, Na‐Cl

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

1972 • 14,428 citations

Note on an Approximation Treatment for Many-Electron Systems

1934 • 13,955 citations

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

1984 • 7,939 citations

Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

1982 • 7,619 citations

Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F

1983 • 6,550 citations

Ab initio molecular orbital theory

1987 • 4,618 citations

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

1980 • 3,758 citations

Optimization of equilibrium geometries and transition structures

1982 • 3,654 citations

Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements

1982 • 1,989 citations

Approximate fourth‐order perturbation theory of the electron correlation energy

1978 • 1,337 citations

Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory

1980 • 1,192 citations

Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements

1982 • 1,154 citations

Self-consistent molecular orbital methods. XV. Extended Gaussian-type basis sets for lithium, beryllium, and boron

1975 • 746 citations

Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules

1985 • 616 citations

The importance of negative (anionic) hyperconjugation

1983 • 324 citations

Structures and stabilities of α-hetero-substituted organolithium and organosodium compounds. Energetic unimportance of d-orbital effects

1984 • 306 citations

Efficient and accurate calculation of anion proton affinities

1981 • 280 citations

Stabilization of methyl anions by first‐row substituents. The superiority of diffuse function‐augmented basis sets for anion calculations

1982 • 258 citations

Theoretical Studies of Negative Molecular Ions

1977 • 151 citations

The structures and energies of the lithium, sodium, and magnesium derivatives of the anions CH2CN- and CH2NC-. Solvation and aggregation of the lithium species

1986 • 85 citations

Dipole stabilization of .alpha.-heteroatom carbanions: theory and experiment

1981 • 85 citations

Thermodynamic stability of carbonyl anions, R-.hivin.C:O. A molecular orbital examination

1981 • 82 citations

Structures of simple anions from ab initio molecular orbital calculations

1976 • 64 citations

Lithiated ammonia, amide anions, and ammonium ions. An ab initio study of structures, bonding, and energetic relationships

1983 • 56 citations

Improvement of polarized double-zeta basis sets for molecular interactions. Complexes of NH3, OH2, and FH with H+ and Li+

1984 • 50 citations

The nature and decomposition pathways of SiH−5, PH5, and SH+5, the simplest viable pentavalent molecules

1987 • 44 citations

On the structure of the allyl anion

1985 • 43 citations

The stability of alkyl anions. A molecular orbital theoretical study

1978 • 42 citations

The ethyl, 1- and 2-propyl, and other simple alkyl “carbanions” do not exist

1986 • 40 citations

The preferred structure of C2H−2

1982 • 35 citations

Condensed-phase radical anions

1984 • 33 citations

Nonplanar structures of the singlet and triplet cyclopropenyl anions. An ab initio study

1985 • 31 citations

Structures of complex beryllium hydrides and fluorides, LiBeX3 and Li2BeX4

1981 • 25 citations

Theoretical studies of gas-phase acidities of molecules containing phosphorus-carbon or nitrogen-carbon multiple bonds

1984 • 16 citations

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