Studies on molecular structure and tautomerism of a vitamin B6analog with density functional theory
β Scribed by Suban K. Sahoo; Darshna Sharma; Rati Kanta Bera
- Book ID
- 113053314
- Publisher
- Springer-Verlag
- Year
- 2011
- Tongue
- English
- Weight
- 596 KB
- Volume
- 18
- Category
- Article
- ISSN
- 1610-2940
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Density functional theory with the combined Becke3-LYP exchangeαcorrelation energy w Ε½ . x Ε½ . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ε½ . molecular parameters geometries, rotational constants, dipole moments and vibrational Ε½ . IR spectra harmonic wavenumb
Density functional theory with the combined Becke's three-parameter exchange functional in combination with the Lee, Yang, and Parr correlation functional (B3LYP) exchange-correlation energy functions using the 6-31G \* basis set was applied to study the structures and vibrational infrared (IR) spec