Three_NWChem_6.0_single points

General Information

 * **Description of the dataset:** This corresponds to one single system, the model dipeptide HCO-L-Ala-NH2, with 16 atoms and no charge. The conformation is, in all cases, that corresponding to the fixing of the [[http://en.wikipedia.org/wiki/Ramachandran_plot|Ramachandran angles]] phi and psi to -75º and 75º respectively, while the rest of the internal coordinates have been optimized at the RHF/6-311++G(2df,2pd).
 * **Levels of the theory used:** B3LYP, RHF, MP2, all of them with the 6-31G(d,p) basis set in the spherical non-redundant representation.
 * **Types of calculations:** Single point energy calculations.
 * **Access:** Plain http
 * **Organization:** All files in the same folder with descriptive names about the methods used
 * **Published:** Yes
 * **Total size:** A few KB per file

NWChem files

 * **Location:** [[http://neptuno.unizar.es/files/public/datasets/NWChem_threeSPs_Jens/]]
 * **Number of files:** 6 output files (run with "echo" keyword so the input file is printed at the start of the ouptut)
 * **Types of files:** NWChem 6.0 output files
 * **Special issues for parsing and extraction:** The three single-points have been computed with the default and "print low" output verbosity options