Pablo_Echenique's_dataset

 * **Location:** [[http://neptuno.unizar.es/files/public/datasets/GAMESS-US_HCO-L-Ala-NH2_B3LYP_PabloE/]]
 * **Access:** Plain http
 * **Organization:** In folders with descriptive names about the methods used. Inside a folder, the files are named to indicate at which (phi,psi) point the calculation was performed (see below).
 * **Published:** Yes
 * **Number of files:** Approx. 1500
 * **Total size:** 361MB
 * **Types of files:** GAMESS-US input, output and ".dat" files
 * **Description of the dataset:** 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 [[http://en.wikipedia.org/wiki/Ramachandran_plot|Ramachandran angles]] phi and psi. This 144-points set is calculated using B3LYP with different correlation consistent basis sets.
 * **Levels of the theory used:** B3LYP
 * **Types of calculations:** Single point energy calculations, geometry optimizations
 * **Special issues for parsing and extraction:** Some custom basis sets read from a file and used. The basis set is echoed to the output file.