GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELKhttps://doi.org/10.18710/0EM0ELJensen, Stig RuneSaha, SantanuFlores-Livas, José AbdenagoHuhn, WilliamBlum, VolkerGoedecker, StefanFrediani, LucaDataverseNO2017-02-152023-09-28T21:23:01ZHighly 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.ChemistryPhysicsMultiwaveletsGaussian-type orbitalsNumeric atom-centered orbitalsAPW+loDensity Functional TheoryAccurate energies2017-02-15Jensen, Stig Rune2017-02-01CC0 1.0