Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes
β Scribed by Nobuko Hamaguchi, Laszlo Fusti-Molnar, Stanislaw Wlodek
- Book ID
- 113068327
- Publisher
- Springer Netherlands
- Year
- 2012
- Tongue
- English
- Weight
- 346 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0920-654X
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π SIMILAR VOLUMES
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Geometries of both cis-and trans-4a,4b-dihydrophenanthrene are optimized by restricted Hartree-Fock method with 4-21G basis. At this level of theory, the trans-conformer is predicted 8.0 kcal/mol lower in energy than the cis one. The quadratic force field of the trans-conformer obtained from empiric
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