1. Barcelona Supercomputing Center

Browsing by Subject High-throughput screening

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Showing results 1 to 20 of 83  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Jul-2019/dispersion/Co_16/Eo dispersion_Co-16-OCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1764.5726805; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Co_16/Eoh dispersion_Co-16-OH-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1765.2503147; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Co_16/Eooh dispersion_Co-16-OOH-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1840.3922582; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Co_16/Evac dispersion_Co-16-VAC-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1689.4253085; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Cu_15/Eo dispersion_Cu-15-OCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1428.7151615; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Cu_15/Eoh dispersion_Cu-15-OH-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1429.3983425; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Cu_15/Eooh dispersion_Cu-15-OOH-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1504.5492823; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Cu_15/Evac dispersion_Cu-15-VAC-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1353.6093323; Eh
thumbnail.jpeg1-Jul-2019/dispersion/dimers/Ru_1 Ru-1-O-O-dimer-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-3688.9174071; Eh
thumbnail.jpeg1-Jul-2019/dispersion/dimers/Ru_2 dispersion_Ru-2-O-O-dimer-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-3752.9500935; Eh
thumbnail.jpeg1-Jul-2019/dispersion/dimers/Ru_2/dispersion_o4 Ru-2-O-O-dimer-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-3753.355394; Eh
thumbnail.jpeg1-Jul-2019/dispersion/dimers/Ru_2/dispersion_o5 Ru-2-O-O-dimer-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point Structure-LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D)-3752.96444105; Eh
thumbnail.jpeg1-Jul-2019/dispersion/dimers/Ru_3 dispersion_Ru-3-O-O-dimer-bb-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-3231.5254714; Eh
thumbnail.jpeg1-Jul-2019/dispersion/dimers/Ru_5 dispersion_RuV-5-dimer-dispb-b-freq-dispCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-3009.2169322; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Fe_13/Eo dispersion_Fe-13-OCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-2495.2513901; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Fe_13/Eoh dispersion_Fe-13-OHCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-2495.9055379; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Fe_13/Eooh dispersion_Fe-13-OOHCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-2571.0446319; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Fe_13/Evac dispersion_Fe-13-2VACCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-2420.0992846; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Fe_14/Eo4 dispersion_Fe-14-O4Craig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1116.9763008; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Fe_14/Eo5 dispersion_Fe-14-O5Craig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1116.7373263; Eh
Showing results 1 to 20 of 83  next >