The ground-state potential energy surface of C6H63-+ was explored by ab initio molecular orbital calculations using the split valence 3-21G basis set. Various isomers were located as minima, the most stable corresponding to the fulvene tricat-.... 0 -1 3+ β’ β’ ion (1). The heat of formation of 1 Is e
Ab initio molecular orbital study of Fe2Cl6 and FeAlCl6
β Scribed by G Scholz; L.A Curtiss
- Book ID
- 114143942
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 182 KB
- Volume
- 507
- Category
- Article
- ISSN
- 0166-1280
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## Abstract The molecular geometry of 1βfluorosilatrane was optimized fully by restricted HartreeβFock (HF) calculations using the 3β21G, 3β21G(__d__) and 6β31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co
Various dlmer configurations of iluoroform have been mdied by means of the GAUSSIAN-70 &on&n usmg the rnmlmal STO-3G basis set The largest dunenzation energy, 0 68 kul/mol. occurs in an end-to-end bnear geometry wth a H...F distance. of 2 3 A and the electron donor molecule tilted at 45O with respec