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Hartree—Fock and MCSCF calculations on the cis—trans isomerism of formic acid

✍ Scribed by Joop H. Van Lenthe; Frans B. Van Duijneveldt; Mathieu M.M. Van Schaik


Book ID
119115788
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
576 KB
Volume
88
Category
Article
ISSN
0166-1280

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The difference in energy between cis-and tram-1,2-difluoroethylene is accurately computed at the SCF level with near Hartree-Fock wavefunctions usmg either of two internally consistent sets of optimized geometries. The inaccuracy of calculations with smaller basis sets is attributed m part to an ove