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Ab Initio Conformational Analysis of 1,4-Dioxane

✍ Scribed by Chapman, Darren M.; Hester, Ronald E.


Book ID
120439814
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
165 KB
Volume
101
Category
Article
ISSN
1089-5639

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Ab initio conformational analysis of cyc
✍ Rocha, Willian R.; Pliego, Josefredo R.; Resende, Stella M.; Dos Santos, HοΏ½lio F πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 259 KB πŸ‘ 2 views

The potential energy surface PES for the cyclooctane molecule Ž . was comprehensively investigated at the Hartree᎐Fock HF level of theory employing the 3᎐21G, 6᎐31G, and 6᎐31G U basis sets. Six distinct true minimum Ž . energy structures named B, BB, BC, CROWN, TBC, and TCC , characterized 1 through