Repositorio Zaguan - Universidad de Zaragoza 

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000006516 001__ 6516
000006516 041__ $$aeng
000006516 046__ $$m2011-01-01$$n2014-01-01
000006516 1001_ $$aEchenique, Pablo$$bechenique.p@gmail.com
000006516 24500 $$aConformational energy DFT calculations on the dipeptide formyl-L-alanyl-amide, using the B3LYP functional and a range of correlation consistent basis sets
000006516 250__ $$av1.0$$bNotes about this version
000006516 506__ $$aodbl$$bOpen Database License$$c1.0$$uhttp://opendatacommons.org/licenses/odbl/1.0/
000006516 520__ $$aThis corresponds to one single system, the model dipeptide HCO-L-Ala-NH2, with 16 atoms and no charge. The conformational space of this molecule is scanned by defining a regular 12x12 grid from -165º to 165º in 30º steps in the 2D space spanned by its Ramachandran angles phi and psi. The energy at each of these 144-points set is calculated using density functional theory with the B3LYP and a range of Dunning correlation consistent basis sets ranging from cc-pVDZ to cc-pVQZ.
  
000006516 538__ $$aA set of human-readable ASCII files in the output format of GAMESS-US, in folders with descriptive names and compressed using tar and gzip  
000006516 540__ $$aThis resource is made available under the Open Database License. Any rights in individual contents of the database are licensed under the Database Contents License: http://opendatacommons.org/licenses/dbcl/1.0/
  
000006516 567__ $$aCreated with GAMESS-US version 22 FEB 2006 (R2). Readable with any text editor
000006516 581__ $$aDatos utilizados en la publicación TITULO (comentario/nota)
000006516 6531_ $$aalanine dipeptide
000006516 6531_ $$aquantum chemistry
000006516 6531_ $$aconformational energies
000006516 6531_ $$aDFT, B3LYP
000006516 6531_ $$aB3LYP
000006516 8560_ $$fechenique.p@unizar.es
000006516 8564_ $$s75000$$uhttp://neptuno.unizar.es/files/public/datasets/HCO-L-Ala-NH2_GAMESS-US_B3LYP.tar.gz$$zdata
000006516 980__ $$aOPENDATA$$bSET001
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