<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Domenichini, Giorgio</dc:creator> <dc:creator>von Rudorff, Guido Falk</dc:creator> <dc:creator>von Lilienfeld, Otto Anatole</dc:creator> <dc:date>2021-11-16</dc:date> <dc:description>This Dataset contains Supplementary information to the article "Effects of perturbation order and basis set on alchemical predictions" by Giorgio Domenichini, Guido Falk von Rudorff and O. Anatole von Lilienfeld. Our numerical analysis of potential energy estimates, and resulting binding curves, is based on CCSD reference results, and is limited to all neutral diatomics with 14 electrons (AlH ... N2). From those data can be predicted binding energy, equilibrium distance, and vibrational frequencies of neighboring out-of-sample diatomics with near CCSD quality using perturbations up to 5th order. The data stored as Comma Separated Value files (.csv) contain all the predictions within the 14 electron diatomics series, those are referred to the sections IIIA-IIIE of the article. To every file corresponds one of the eight basis sets used. The data are stored using consistently atomic units: Bohrs for length, electrons for charge and Hartrees for energy. For a better visualization using Jupyter notebooks and Pandas library the notebook "Display_data.ipynb" already contains the code to open the data as pandas' data frames.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2021.191</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:yg-r0</dc:identifier> <dc:identifier>mcid:2021.191</dc:identifier> <dc:identifier>oai:materialscloud.org:525</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>quantum alchemy</dc:subject> <dc:subject>error estimation</dc:subject> <dc:subject>APDFT</dc:subject> <dc:subject>ERC</dc:subject> <dc:subject>SNSF</dc:subject> <dc:subject>MARVEL</dc:subject> <dc:title>Effects of perturbation order and basis set on alchemical predictions within 14 electron diatomic molecules series, detailed analysis of the various sources of errors</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>