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Further results on systematic regularities of molecular SCF energies
Author(s) -
Castro E. A.
Publication year - 1990
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19900080205
Subject(s) - chemistry , complement (music) , computational chemistry , molecule , set (abstract data type) , work (physics) , quality (philosophy) , line (geometry) , statistical physics , theoretical physics , thermodynamics , quantum mechanics , organic chemistry , physics , biochemistry , geometry , mathematics , complementation , computer science , programming language , gene , phenotype
Two new approximate formulas to compute molecular electronic energy are tested with regard to a set of 55 molecules of nearly double‐zeta quality in order to complement previous work. Although qualitative results are in line with recent findings, the numerical data shows a potentially significant disagreement.