Equilibrium structures, energies and vibrational frequencies of C120, Br20 and CIOBr isomers have been calculated using five selected DFT techniques. Comparison with available experimental data shows that S-VWN (LSD Slater exchange and LSD Vosko, Wilk and Nusair's correlation functional) and, to a l
Structure and conformational stability of XC(O)OY (X, Y=F and Cl) molecules – ab initio and DFT studies
✍ Scribed by P. Kolandaivel; S. Arulmozhiraja
- Book ID
- 114143505
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 204 KB
- Volume
- 488
- Category
- Article
- ISSN
- 0166-1280
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