Access to this dataset is subject to the following terms:
If you use this dataset please add this citation to your publication:
Bennett, Chandler; Wang, Guangming; Annaberdiyev, Abdulgani; Melton, Cody A.; Shulenburger, Luke; Mitas, Lubos, "New generation of effective core potentials from correlated calculations: 2nd row elements," 2018, http://dx.doi.org/doi:10.18126/M23S7R
Full metadata record
DC FieldValueLanguage
dc.contributor.authorBennett, Chandler-
dc.contributor.authorWang, Guangming-
dc.contributor.authorAnnaberdiyev, Abdulgani-
dc.contributor.authorMelton, Cody A.-
dc.contributor.authorShulenburger, Luke-
dc.contributor.authorMitas, Lubos-
dc.date.accessioned2018-06-22T15:18:30Z-
dc.date.available2018-06-22T15:18:30Z-
dc.date.issued2018-06-22-
dc.identifier.urihttp://dx.doi.org/doi:10.18126/M23S7R-
dc.publisherMaterials Data Facilityen_US
dc.subjectatomic spectraen_US
dc.subjectmolecular spectraen_US
dc.subjectatomic total energy calculationsen_US
dc.subjectelectron affinityen_US
dc.subjectionization potentialen_US
dc.subjectbinding energyen_US
dc.titleNew generation of effective core potentials from correlated calculations: 2nd row elementsen_US
globus.shared_endpoint.name82f1b5c6-6e9b-11e5-ba47-22000b92c6ec-
globus.shared_endpoint.path/published/publication_1152/-
datacite.creator.affiliationNorth Carolina State Universityen_US
datacite.creator.affiliationSandia National Laboratoriesen_US
datacite.contributor.ContactPersonChandler Bennett (mcbennet@ncsu.edu)en_US
mdf-base.linkshttps://github.com/mcbennet/2nd_Row_Dataen_US
mdf-base.material_compositionAlen_US
mdf-base.material_compositionAren_US
mdf-base.material_compositionClen_US
mdf-base.material_compositionMgen_US
mdf-base.material_compositionNaen_US
mdf-base.material_compositionPen_US
mdf-base.material_compositionSen_US
mdf-base.material_compositionSien_US
mdf-base.data_acquisition_methodsimulationen_US
mdf-base.primary_productinput filesen_US
mdf-base.primary_productoutput filesen_US
mdf-base.data_encodingMolproen_US
mdf-base.descriptionContained in the 'Molpro' directory is the full set of Molpro input (filename.com) and output (filename.{out,xml}) files used in the study including any ancillary files such as basis set inputs, etc.. All molecular, atomic spectra and atomic total energy calculations are represented in these files. The two directories 'Spectra' and 'Molecules' contain the compiled CCSD(T) energies for all core approximations. Within the 'Spectra' directory, all electron affinities and ionization potentials are given for each atom and each core approximation. Within the 'Molecules' directory, all binding energies are given for each molecule and core approximation.en_US
Appears in Collections:MDF Open



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