1. Barcelona Supercomputing Center

Browsing by Subject Heterogeneous catalysis

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Showing results 1 to 20 of 133  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Aug-2020AlCo4-Eo-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7559.41292529; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Eo-b3lyp-ls-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point TSUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7559.41292529; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Eoh-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7560.08706500; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Eoh-b3lyp-ls-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7560.08706499; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Eooh-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7635.22507119; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Eooh-b3lyp-ls-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7635.22507119; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Evac-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7484.30149916; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Evac-b3lyp-hs-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7484.30149916; Eh
thumbnail.jpeg17-Oct-2022beta-alkyl_transfer_stepMason, AlexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GENECP-442.097979525; Eh
thumbnail.jpeg10-Aug-2020Cr_N-AlCo3-EohIV-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7501.27039492; Eh
thumbnail.jpeg10-Aug-2020Cr_N-AlCo3-EoohIV-b3lyp-hs-pcm_restartbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7576.40465713; Eh
thumbnail.jpeg10-Aug-2020Cr_N-AlCo3-EoV-b3lyp-ls-pcm_fromPbb-b_3e-1bbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7500.61479571; Eh
thumbnail.jpeg10-Aug-2020Cr_N-AlCo3-EvacIII-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7425.48019767; Eh
thumbnail.jpeg17-Oct-2022DecaneMason, AlexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-394.450202963; Eh
thumbnail.jpeg10-Aug-2020Eo-Ru2_N-AlCo3-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7508.26945532; Eh
thumbnail.jpeg10-Aug-2020Eo-Ru3_N-AlCo3-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7508.13669631; Eh
thumbnail.jpeg10-Aug-2020Eooh_Ru2_N-Al-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7584.04366763; Eh
thumbnail.jpeg10-Aug-2020Eooh_Ru_N-Al-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7583.92150041; Eh
thumbnail.jpeg10-Aug-2020Fe_N-AlCo3-Eo-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7537.82925161; Eh
thumbnail.jpeg10-Aug-2020Fe_N-AlCo3-Eoh-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7538.49485077; Eh
Showing results 1 to 20 of 133  next >