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Reliability of MNDO in determining the equilibrium structures of unionized amino acids

✍ Scribed by M. Masamura

Book ID
119116807
Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
649 KB
Volume
152
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

Ab initio equilibrium structures of unio
Ab initio equilibrium structures of unionized amino acids: alanine
✍ H.L. Sellers; Lothar SchΓ€fer πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 324 KB

The structures of two unionized conformations of alanme were optimized by relaxing all of their geometrical parameters using standard singe determinant h%O theory with Puiay's FORCE method and a 4-21G basis The results represent the best now a=&ble estimate for the unobserved equilibrium geometry of