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Semiempirical NDDO calculations with STO-3G and 4-31G basis sets

✍ Scribed by Walter Thiel


Book ID
104805398
Publisher
Springer
Year
1981
Tongue
English
Weight
885 KB
Volume
59
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Semiempirical ZINDO/S, AM1 and ab initio
✍ Barbara Dondela; Jerzy Peszke; Wanda Śliwa πŸ“‚ Article πŸ“… 2005 πŸ› Elsevier Science 🌐 English βš– 217 KB

For quaternary salts of isomeric 1,5-, 1,6-and 4,6-diazaphenanthrenes 1-3 with ethyl iodide 4,5 and with 1,3-dibromopropane 6-8 the UV spectral values have been calculated by ZINDO/S CI 20 and by AM1 CI 12 and AM1 CI 20 methods. Correlations of experimental and calculated wavenumber values of 4, 5 a