Ab Initio Molecular Orbital Study on Molecular and Hydration Structures of Ectoine
β Scribed by Suenobu, Katsuhiro; Nagaoka, Masataka; Yamabe, Tokio; Nagata, Shinichi
- Book ID
- 127189296
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 106 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
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Various dlmer configurations of iluoroform have been mdied by means of the GAUSSIAN-70 &on&n usmg the rnmlmal STO-3G basis set The largest dunenzation energy, 0 68 kul/mol. occurs in an end-to-end bnear geometry wth a H...F distance. of 2 3 A and the electron donor molecule tilted at 45O with respec