6517 General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis sets, Journal of Computational Chemistry 29 2008 1408-1422 RECID de la publicación (si está en Zaguan) 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/odbl/1.0/ P. Echenique and J. L. Alonso, Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis sets, Journal of Computational Chemistry 29 (2008) 1408-1422. OPENDATA SET001 echenique.p@unizar.es Created with Gaussian 03, Revision C.02. Readable with any text editor Conformational energy calculations on the dipeptide formyl-L-alanyl-amide, using the quantum chemical RHF and MP2 with a range of Pople basis sets Nombre del proyecto europeo (para OpenAire) CodigoOpenAire (p ejemplo 248290) This corresponds to a series of approximately 40,000 quantum chemical calculations on 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 using the methods RHF and MP2, and a large number of Pople basis sets ranging from 3-21G to 6-311++G(2df,2pd). These methods are combined using the same one for the geometry optimization and the energy calculation (homolevel) or different ones (heterolevel). The dataset contains 274 grids, each one corresponding to a different homo- or heterolevel. alanine dipeptide quantum chemistry conformational energies RHF MP2 Pople basis sets odbl Open Database License 1.0 http://opendatacommons.org/licenses/odbl/1.0/ 2011-08-01 2015-08-01 Echenique, Pablo echenique.p@gmail.com v1.0 Comentario sobre la versión eng Descripción del formato de ficheros adjuntado (ZIP que contiene datos en formato .FOR) http://neptuno.unizar.es/files/public/datasets/HCO-L-Ala-NH2_g03_RHF-MP2.tar.gz 68300 opendata