Data/hora: 03/06/2024 05:10:15

Provedor de dados: 	Nature Precedings	
País: 	United Kingdom	
Título: 	A G4/W1BD theoretical study into the gas phase enthalpies of formation for potential high energy materials	
Autores: 	Sierra Rayne; Kaya Forest.	
Data: 	2011-09-25	
Ano: 	2011	
Palavras-chave: 	Chemistry.	
Resumo: 	Enthalpies of formation (&amp;#x394;~f~H~(g)~) at 298.15 K and 0 K were calculated for various potential high energy materials (HEMs) using the high-level Gaussian-4 (G4) and W1BD methods with the atomization approach. Where prior high level estimates are available in the literature, the G4 and W1BD &amp;#x394;~f~H~(g)~ are in good agreement. The results presented herein represent the highest level calculations performed to date on this suite of HEMs. These G4/W1BD enthalpies of formation should provide utility among the research community as a benchmark set of values against which to assess future experimental and/or theoretical data.	
Tipo: 	Manuscript	
Identificador: 	http://precedings.nature.com/documents/6461/version/1

oai:nature.com:10.1038/npre.2011.6461.1

http://dx.doi.org/10.1038/npre.2011.6461.1	
Fonte: 	Nature Precedings	
Fonte: 	Creative Commons Attribution 3.0 License