๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

ChemInform Abstract: Comparative Study of Nonlocal Density Functional Theory and ab initio Methods: The Potential Energy Surface of sym-Triazine Reactions.

โœ Scribed by S. V. PAI; C. F. CHABALOWSKI; B. M. RICE


Book ID
112041933
Publisher
John Wiley and Sons
Year
2010
Weight
26 KB
Volume
27
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


The computation of the potential energy
โœ Branko S. Jursic ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 137 KB ๐Ÿ‘ 2 views

The reaction energy profile for H q OH ยฌ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the ลฝ . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th