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10,351 to 10,360 of 10,529 Results

README.txt May 31, 2017 - Supporting data for "A Standard Operating Procedure for Outlier Removal in Large-Sample Epidemiological Transcriptomics Datasets" Plain Text - 3.6 KB - MD5: ab2a41d2a0eff3a476d9fb07311cd805 Documentation
sop_data.rda May 31, 2017 - Supporting data for "A Standard Operating Procedure for Outlier Removal in Large-Sample Epidemiological Transcriptomics Datasets" R Data - 911.6 MB - MD5: acefcf93dd48f460e23430e2189f6360 See README.txt
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

README.txt

May 31, 2017 - Supporting data for "A Standard Operating Procedure for Outlier Removal in Large-Sample Epidemiological Transcriptomics Datasets"

Plain Text - 3.6 KB -

Documentation

sop_data.rda

May 31, 2017 - Supporting data for "A Standard Operating Procedure for Outlier Removal in Large-Sample Epidemiological Transcriptomics Datasets"

R Data - 911.6 MB -

See README.txt

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 -

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