𝔖 Bobbio Scriptorium
✦   LIBER   ✦

B3LYP and CCSD(T) Studies of the Mechanisms of Unimolecular Reactions of HXCS (X = H and F)

✍ Scribed by Lai, Chin-Hung; Su, Ming-Der; Chu, San-Yan


Book ID
127316264
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
112 KB
Volume
105
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


The sensitivity of B3LYP atomization ene
✍ Charles W. Bauschlicher Jr.; Harry Partridge πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 752 KB

The atomization energies of the 55 G2 molecules are computed using the B3LYP approach with a variety of basis sets. The 6-3 11 +G( 3df) basis set is found to yield superior results to those obtained using the augumented-correlation-consistent valence-polarized triple-zeta set. The atomization energy