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Characterization of low-barrier hydrogen bonds 4. Basis set and correlation effects: an ab initio and DFT investigation

✍ Scribed by Yongping Pan; Michael A. McAllister


Book ID
114142699
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
576 KB
Volume
427
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


Barriers to rotation adjacent to double
✍ Kenneth B. Wiberg; Mark A. Murcko πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 553 KB

The optimized geometries for the rotamers of propanal, 2-butanone, isobutyraldehyde, methyl isopropyl ketone, and isobutyric acid obtained using the 3-21G and 6-31G\* basis sets are compared, and systematic changes are noted. The relative 6-31G\* energies using the 3-21G and 6-31G\* geometries are g