The Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
Authors
- T. Wróblewski,
- dr Leszek Ziemczonek link open in new tab ,
- K. Szerement,
- G.p. Karwasz
Additional information
- DOI
- Digital Object Identifier link open in new tab 10.1007/s10582-006-0335-8
- Category
- Publikacja w czasopiśmie
- Type
- artykuły w czasopismach
- Language
- angielski
- Publication year
- 2006
Source: MOSTWiedzy.pl - publication "Proton affinities of simple organic compounds" link open in new tab
