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Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004333877> ?p ?o ?g. }

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• W2004333877 abstract "A general procedure is developed for the computation of the total energies of molecules at their equilibrium geometries. Ab initio molecular orbital theory is used to calculate electronic energies by a composite method, utilizing large basis sets (including diffuse-sp, double-d and f-polarization functions) and treating electron correlation by Mo/ller–Plesset perturbation theory and by quadratic configuration interaction. The theory is also used to compute zero-point vibrational energy corrections. Total atomization energies for a set of 31 molecules are found to agree with experimental thermochemical data to an accuracy greater than 2 kcal mol−1 in most cases. Similar agreement is achieved for ionization energies, electron and proton affinities. Residual errors are assessed for the total energies of neutral atoms." @default.
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• W2004333877 date "1989-05-15" @default.
• W2004333877 modified "2023-10-16" @default.
• W2004333877 title "Gaussian-1 theory: A general procedure for prediction of molecular energies" @default.
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• W2004333877 doi "https://doi.org/10.1063/1.456415" @default.
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