1982•Journal of Molecular Structure THEOCHEMRequires access

Estimates for systematic empirical corrections of consistent 4–21G ab initio geometries and their correlations to total energy group increments

Lothar Schäfer, Christian Van Alsenoy, J.N. Scarsdale

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Key concepts: Ab initio, Bond length, Chemistry, Computational chemistry, Molecular geometry, Absolute deviation, Bond energy, Kinetic energy

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