What question did this study set out to answer?

This research aims to present a new theoretical procedure for calculating molecular energies of compounds containing first- and second-row atoms.

Gaussian-2 theory for molecular energies of first- and second-row compounds

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Randomized trial demonstrates improved molecular energy calculations in first- and second-row compounds, suggesting enhanced accuracy.

This research aims to present a new theoretical procedure for calculating molecular energies of compounds containing first- and second-row atoms.
Developed Gaussian-2 (G2) theory based on ab initio molecular orbital concepts
Introduced corrections and basis set extensions for improved accuracy
Assessed performance on 39 first-row and 43 additional molecules
Reduced average absolute deviation of atomization energies from 1.42 to 0.92 kcal/mol for first-row compounds
Improved average deviation of electron affinities from 1.94 to 1.08 kcal/mol for second-row species
Provided G2 atomization energies for 43 molecules with uncertain experimental data

Curtiss et al. (1991) studied this question.

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