The Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
Authors
- T. Wróblewski,
- dr Leszek Ziemczonek link open in new tab ,
- A. Alhasan,
- G.p. Karwasz
Additional information
- DOI
- Digital Object Identifier link open in new tab 10.1140/epjst/e2007-00126-7
- Category
- Publikacja w czasopiśmie
- Type
- artykuł w czasopiśmie wyróżnionym w JCR
- Language
- angielski
- Publication year
- 2007
