Studies on Heats of Formation for Tetrazole Derivatives with Density Functional Theory B3LYP Method

Autor:	H. M. Xiao, Z. X. Chen, Ying-Nan Chiu, Jimei Xiao
Rok vydání:	1999
Předmět:	chemistry.chemical_compound Chemistry Computational chemistry Tetrazole Density functional theory Physical and Theoretical Chemistry Standard enthalpy of formation
Zdroj:	The Journal of Physical Chemistry A. 103:8062-8066
ISSN:	1520-5215 1089-5639
Popis:	The heats of formation (HOF) for 49 tetrazole derivatives are calculated with the density functional theory (DFT) B3LYP method by means of designed isodemic and isogyric reactions. The average abso...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8eff97757340627ba80185ac21d0863e https://doi.org/10.1021/jp9903209 Zobrazit plný text záznamu