10.18710/0EM0ELJensen, Stig RuneStig RuneJensen0000-0002-2175-5723UiT The Arctic University of NorwaySaha, SantanuSantanuSahaUniversity of BaselFlores-Livas, José AbdenagoJosé AbdenagoFlores-LivasUniversity of BaselHuhn, WilliamWilliamHuhn0000-0002-8815-4594Duke UniversityBlum, VolkerVolkerBlum0000-0001-8660-7230Duke UniversityGoedecker, StefanStefanGoedeckerUniversity of BaselFrediani, LucaLucaFrediani0000-0003-0807-682XUiT The Arctic University of NorwayDataverseNO2017ChemistryPhysicsMultiwaveletsGaussian-type orbitalsNumeric atom-centered orbitalsAPW+loDensity Functional TheoryAccurate energiesJensen, Stig RuneStig RuneJensenUiT The Arctic University of NorwayUiT The Arctic University of NorwayTheThe Arctic University of NorwayUiT The Arctic University of NorwayTheThe Arctic University of NorwayUiT The Arctic University of Norway2017-02-012023-09-28195691828699896122691043849969010652217934139393131585147558987application/pdftext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plain3.1CC0 1.0Highly 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.