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A comparison of different methods in determining energies and geometries of open-shell systems

✍ Scribed by Norman Colin Baird; Robert Francis Barr

Publisher
Springer
Year
1974
Tongue
English
Weight
521 KB
Volume
36
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Comparison of semiempirical MO methods f
Comparison of semiempirical MO methods for open-shell systems
✍ Derek Higgins; Colin Thomson; Walter Thiel πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 391 KB

The use of AM1, MNDO, and MNDOC semiempirical MO methods for calculation of heats of formation and ionization potentials of a series of 38 radicals are described. AM1 and MNDO calculations are reported using both half-electron (HE) and Unrestricted Hartree Fock (UHF) wavefunctions. Results show the