10.18710/0EM0EL Jensen, Stig Rune Stig Rune Jensen https://orcid.org/0000-0002-2175-5723 UiT The Arctic University of Norway Saha, Santanu Santanu Saha University of Basel Flores-Livas, José Abdenago José Abdenago Flores-Livas University of Basel Huhn, William William Huhn https://orcid.org/0000-0002-8815-4594 Duke University Blum, Volker Volker Blum https://orcid.org/0000-0001-8660-7230 Duke University Goedecker, Stefan Stefan Goedecker University of Basel Frediani, Luca Luca Frediani https://orcid.org/0000-0003-0807-682X UiT The Arctic University of Norway DataverseNO 2017 Chemistry Physics Multiwavelets Gaussian-type orbitals Numeric atom-centered orbitals APW+lo Density Functional Theory Accurate energies UiT The Arctic University of Norway The The Arctic University of Norway UiT The Arctic University of Norway The The Arctic University of Norway UiT The Arctic University of Norway Jensen, Stig Rune Stig Rune Jensen UiT The Arctic University of Norway 2017-02-01 2017-02-15 2023-09-28 9893 11499 11507 102538 102193 100690 100237 96832 96375 82869 185660 987 185727 9896 12269 104384 106522 16970 133298 125926 140586 99690 131585 195691 17934 139393 147558 text/plain text/plain text/plain text/plain text/plain text/plain text/plain text/plain text/plain text/plain application/pdf text/plain application/pdf text/plain text/plain text/plain text/plain text/plain text/plain text/plain text/plain text/plain text/plain application/pdf text/plain text/plain text/plain 3.1 Creative Commons CC0 1.0 Universal Public Domain Dedication. Highly accurate Density Functional Theory (GGA-PBE and hybrid-PBE0) total energies, atomization energies and dipole moments computed with four different electronic structure codes: MRChem using multiwavelet basis sets; FHI-aims using numeric atom-centered orbitals; NWChem using Gaussian-type atomic orbitals; ELK using full-potential augmented plane wave basis sets.