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