Ab initio determination of the proton affinities of small neutral and anionic molecules

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1970 • 20,717 citations

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

1980 • 15,793 citations

The influence of polarization functions on molecular orbital hydrogenation energies

1973 • 14,592 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

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

Approximate fourth‐order perturbation theory of the electron correlation energy

1978 • 1,337 citations

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

1984 • 1,319 citations

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

1980 • 1,192 citations

Gas phase ion chemistry

1979 • 1,089 citations

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

1985 • 616 citations

Molecular structure and energetics

1986 • 573 citations

Accurate calculation of the attractive interaction of two ground state helium atoms

1973 • 572 citations

Gas Phase Ion Chemistry

1979 • 568 citations

Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cations

1971 • 450 citations

JANAF Thermochemical Tables, 1982 Supplement

1982 • 437 citations

Molecular orbital predictions of the vibrational frequencies of some molecular ions

1985 • 391 citations

Scale of acidities in the gas phase from methanol to phenol

1979 • 330 citations

Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl)

1985 • 282 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

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

1971 • 253 citations

Velocity Modulation Infrared Laser Spectroscopy of Molecular Ions

1984 • 226 citations

Determination of proton affinities from the kinetics of proton transfer reactions. VII. The proton affinities of O2, H2, Kr, O, N2, Xe, CO2, CH4, N2O, and CO

1980 • 206 citations

Molecular properties from MCSCF-SCEP wave functions. I. Accurate dipole moment functions of OH, OH−, and OH+

1983 • 199 citations

The vibration-rotation spectrum of the hydroxide anion (OH−)

1985 • 141 citations

Ab initio computation of the enthalpies of some gas-phase hydration reactions

1983 • 138 citations

Effect of electron correlation of theoretical equilibrium geometries. 2. Comparison of third-order perturbation and configuration interaction results with experiment

1982 • 122 citations

The HCO(+)/HOC(+) abundance ratio in molecular clouds

1983 • 110 citations

Gas Phase Acid-Base Chemistry

1983 • 108 citations

Ab initio study of acid-base interactions. Proton, lithium, and sodium affinities of first- and second-row bases

1982 • 97 citations

Molecular orbital study of some protonated bases

1982 • 92 citations

A b i n i t i o calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

1984 • 81 citations

The quantum mechanical calculation of rotational spectra. A comparison of methods for C2H2, HCN, HNC, HCO+, N2H+, CO, and N2. Predictions for HCNH+, COH+, HBO, HBNH, and HBF+

1984 • 64 citations

Energetics of the protonation of CO: Implications for the observation of HOC+ in dense interstellar clouds

1984 • 61 citations

Bridging the gap. A continuous scale of gas-phase basicities from methane to water from pulsed electron beam high pressure mass spectrometric equilibria measurements

1985 • 58 citations

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

1984 • 50 citations

Interstellar COH+

1976 • 45 citations

Spectroscopic properties of the cyanide ion calculated by SCEP CEPA

1985 • 45 citations

The proton affinity of ammonia. A theoretical determination

1980 • 42 citations

A reanalysis of the HCO(+)/HOC(+) abundance ratio in dense interstellar clouds

1986 • 40 citations

Calculations concerning the HCO(+)/HOC(+) abundance ratio in dense interstellar clouds

1984 • 36 citations

Basis set and correlation effects on computed proton affinities of some oxygen and nitrogen bases

1985 • 33 citations

Geometry, basis set, and correlation energy dependence of computed protonation energies of carbonyl bases

1983 • 33 citations

The formyl and isoformyl cations. A pulsed electron beam high pressure mass spectrometric study of the energetics of HCO+ and HOC+

1985 • 31 citations

Basis set dependence of correlation corrections to protonation energies

1981 • 31 citations

Absolute proton affinities of phosphine and hydrogen sulfide

1981 • 26 citations

Geometry, basis set, and correlation energy dependence of computed protonation energies of imino bases

1984 • 25 citations

The Equilibrium and the Determination of D₀⁰ (H—CN)

1975 • 20 citations

Geometry optimization in ab initio SCF calculations. VII. Proton affinities and ion structures calculated with floating orbital geometry optimization (FOGO)

1982 • 18 citations

Additions and Corrections - Selective Coupling of [(Alkythio)allyl]titanium Reagent with Carbonyl Compounds. Facile Entry to Alkenyl Oxiranes and 2-(Arylthio)-1,3-butadienes

1983 • 4 citations