Gaussian-1 theory of molecular energies for second-row compounds

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

The influence of polarization functions on molecular orbital hydrogenation energies

1973 • 14,592 citations

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

1980 • 8,859 citations

Quadratic configuration interaction. A general technique for determining electron correlation energies

1987 • 4,421 citations

Gaussian-1 theory: A general procedure for prediction of molecular energies

1989 • 1,465 citations

JANAF thermochemical tables, 1975 supplement

1975 • 594 citations

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

1985 • 282 citations

Theoretical thermochemistry. 2. Ionization energies and proton affinities of AHn species (A = C to F and Si to Cl); heats of formation of their cations

1987 • 131 citations

A b i n i t i o calculations on C2, Si2, and SiC

1987 • 123 citations

Highly correlated systems: Structure, binding energy and harmonic vibrational frequencies of ozone

1989 • 103 citations

Theoretical thermochemistry. 4. Ionization energies and proton affinities of AHn species (A = lithium to boron and sodium to aluminum): geometries and enthalpies of formation of their cations

1988 • 94 citations

Theoretical dissociation energies for the alkali and alkaline-earth monofluorides and monochlorides

1986 • 93 citations

6-311G(MC)(d,p): a second-row analogue of the 6-311G(d,p) basis set: calculated heats of formation for second-row hydrides

1988 • 92 citations

Theoretical study of structures and energies of acetylene, ethylene, and vinyl radical and cation

1988 • 91 citations

The dissociation energy of MgO

1982 • 63 citations

Accurate theoretical estimates of the electron affinities of AHn molecules by isogyric comparisons. Proton affinities of AHn− anions

1988 • 52 citations

Isoelectronic analogs of phosphorus nitride: remarkably stable multiply charged cations

1990 • 50 citations

The proton affinity of thioformaldehyde. Implications for the heat of formation of thioformaldehyde and thiolmethyl carbonium ion from ion cyclotron resonance investigations of the proton transfer reactions of [CH₂SH]⁺

1982 • 39 citations

Predictions of the rotational and vibrational spectra of SiF+, PO+, and NS+ by Mo/ller–Plesset perturbation theory

1988 • 38 citations

Theoretical study of B2H+4 and B2H4

1989 • 36 citations

Gaseous phosphorus compounds. III. Mass spectrometric study of the reaction between diatomic nitrogen and phosphorus vapor and dissociation energy of phosphorus mononitride and diatomic phosphorus

1969 • 35 citations

Dissociation energetics of SiF systems of relevance to etching reactions

1987 • 30 citations

The 1Σ+-X1Σ+ transition of the PN molecule

1981 • 26 citations

The electronic spectrum of PN. A configuration interaction study

1983 • 24 citations

Further theoretical studies on B2H4 and B2H+4

1989 • 20 citations

Heats of formation for third-period hydrides: test of an extended basis set

1987 • 7 citations