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Study of the semiempirical HAM/3 MO method

✍ Scribed by Delano P. Chong


Publisher
Springer
Year
1979
Tongue
English
Weight
432 KB
Volume
51
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Concept of bond in the MO method HAM
✍ L. Γ…sbrink; C. Fridh; E. Lindholm πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 195 KB
HAM/3, a semi-empirical MO theory. I. Th
✍ L. Γ…sbrink; C. Fridh; E. Lindholm πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 644 KB

An MO SW theory for molecules hd~ been dcvclopcd startmg from Slatcr's study of atonlac 4liclding constants USC of shielding "constants" which are frlrzctions of the nature of the shielded electron glvcs good total cncrgics for a number of atomic species. The good :isecment must mean negligible erro

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✍ 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

Comparison of semiempirical MO methods a
✍ P. Scano; C. Thomson πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 201 KB

The heats of formation for 19 molecules have been calculated with PM3 and AM1 semiempirical methods. The values obtained have been compared with experimental heats of formation. With PM3 and AM1 the average differences between calculated and experimental heats of formation are 8.45 and 12.34 kcal mo

A semiempirical SCF-MO study of the taut
✍ H. B. Broughton; P. R. Woodward πŸ“‚ Article πŸ“… 1990 πŸ› Springer Netherlands 🌐 English βš– 415 KB

A number of tautomeric geometries of 3-acetyl tetramic acid and 3-acetyl tetronic acid were examined using the AM 1 and PM3 methods. The results are compared with experimental data and with studies using MNDO and older methods, with the conclusion that both AM 1 and PM3 provide satisfactory models o