02408nmm 2200000 a 4500 6516 eng 2011-01-01 2014-01-01 Echenique, Pablo echenique.p@gmail.com Conformational energy DFT calculations on the dipeptide formyl-L-alanyl-amide, using the B3LYP functional and a range of correlation consistent basis sets v1.0 Notes about this version odbl Open Database License 1.0 http://opendatacommons.org/licenses/odbl/1.0/ This 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. A set of human-readable ASCII files in the output format of GAMESS-US, in folders with descriptive names and compressed using tar and gzip This 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/ Created with GAMESS-US version 22 FEB 2006 (R2). Readable with any text editor Datos utilizados en la publicación TITULO (comentario/nota) alanine dipeptide quantum chemistry conformational energies DFT, B3LYP B3LYP echenique.p@unizar.es 75000 http://neptuno.unizar.es/files/public/datasets/HCO-L-Ala-NH2_GAMESS-US_B3LYP.tar.gz data OPENDATA SET001