UiT The Arctic University of Norway

Looking for TROLLing? Click here: https://trolling.uit.no/

NMDC Node UiT

PolarFront

The Stein Rokkan Research Group for Quantitative Social and Political Science

Tromsø Geophysical Observatory

Arctic Language Technology

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

10,341 to 10,350 of 10,518 Results

GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Mar 9, 2017 Jensen, Stig Rune; Saha, Santanu; Flores-Livas, José Abdenago; Huhn, William; Blum, Volker; Goedecker, Stefan; Frediani, Luca, 2017, "GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK", https://doi.org/10.18710/0EM0EL, DataverseNO, V3 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 G...
computational_details.pdf Mar 9, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Adobe PDF - 191.1 KB - MD5: 90941b3b97728432378b8d0c63eb68cf
PBE_atomic_energies.txt Mar 9, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Plain Text - 17.5 KB - MD5: cf7c7c71b93930705ea364231056e1b5
PBE_atomization_energies.txt Mar 9, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Plain Text - 136.1 KB - MD5: 3366615757465ca5df7f43e7f637cf5e
PBE_dipole_moments.txt Mar 9, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Plain Text - 128.5 KB - MD5: c20ba5a870db66b393107a5b7c69d434
PBE_molecular_energies.txt Mar 9, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Plain Text - 144.1 KB - MD5: 88a0c12e8d86f87a954e173318d38291
LDA_atomic_energies.txt Feb 27, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Plain Text - 9.7 KB - MD5: e32872dfc21707e26ca366c071850ea2
PBE0_atomic_energies.txt Feb 27, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Plain Text - 12.0 KB - MD5: d49fc8d12be53ee51fa824624f6d3c83
PBE0_atomization_energies.txt Feb 27, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Plain Text - 101.9 KB - MD5: 698bafb3107d7335f27038ab83c56f21
PBE0_dipole_moments.txt Feb 27, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Plain Text - 97.4 KB - MD5: 4a54a550a42edd8831482d20147e9674

GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Mar 9, 2017

Jensen, Stig Rune; Saha, Santanu; Flores-Livas, José Abdenago; Huhn, William; Blum, Volker; Goedecker, Stefan; Frediani, Luca, 2017, "GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK", https://doi.org/10.18710/0EM0EL, DataverseNO, V3

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 G...

computational_details.pdf

Mar 9, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Adobe PDF - 191.1 KB -

PBE_atomic_energies.txt

Mar 9, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Plain Text - 17.5 KB -

PBE_atomization_energies.txt

Mar 9, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Plain Text - 136.1 KB -

PBE_dipole_moments.txt

Mar 9, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Plain Text - 128.5 KB -

PBE_molecular_energies.txt

Mar 9, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Plain Text - 144.1 KB -

LDA_atomic_energies.txt

Feb 27, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Plain Text - 9.7 KB -

PBE0_atomic_energies.txt

Feb 27, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Plain Text - 12.0 KB -

PBE0_atomization_energies.txt

Feb 27, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Plain Text - 101.9 KB -

PBE0_dipole_moments.txt

Feb 27, 2017 - GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Plain Text - 97.4 KB -

Add Data

Share Dataverse

Link Dataverse

Reset Modifications