Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-80

This dataset derived results are published in:

Manuscript title: Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction

Journal: J. Catal.

DOI: 10.1016/j.jcat.2020.11.031

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpegFe_nn-PCo4-Evac-b3lyp-hsall-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7659.89524664; Eh
thumbnail.jpegFe_nn-PCo4-Evac-b3lyp-hsall-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7659.89524664; Eh
thumbnail.jpegFe_nnHS-PCo4-Eo-b3lyp-ls-pcmbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7734.99462620; Eh
thumbnail.jpegFe_nnHS-PCo4-Eo-b3lyp-ls-pcmb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7734.99462620; Eh
thumbnail.jpegFe_nnLS-PCo4-Eo-b3lyp-ls-pcmCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7735.02558346; Eh
thumbnail.jpegFe_nnHS-PCo4-Eoh-b3lyp-ls-pcmbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7735.66754714; Eh
thumbnail.jpegFe_nnHS-PCo4-Eoh-b3lyp-ls-pcmb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7735.66754714; Eh
thumbnail.jpegFe_nnLS-PCo4-Eoh-b3lyp-ls-pcmbbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7735.60175083; Eh
thumbnail.jpegSiCo4-Eooh-b3lyp-ls-pcmbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7729.11226713; Eh
thumbnail.jpegSiCo4-Eooh-b3lyp-ls-pcmb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7729.11226714; Eh
thumbnail.jpegSiCo4-Evac-b3lyp-hs-pcm-disp-bbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7578.19824197; Eh
thumbnail.jpegSiCo4-Evac-b3lyp-hs-pcm-disp-bbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7578.19824197; Eh
thumbnail.jpegSiCo4-Eo-b3lyp-ls-pcmb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7653.30237682; Eh
thumbnail.jpegSiCo4-Eo-b3lyp-ls-pcmbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7653.30237682; Eh
thumbnail.jpegSiCo4-Eoh-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7653.97569401; Eh
thumbnail.jpegSiCo4-Eoh-b3lyp-ls-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7653.97569402; Eh
thumbnail.jpegMnIII_N-SiCo3-Eooh-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7687.87078750; Eh
thumbnail.jpegMnIII_N-SiCo3-Evac-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7536.94708362; Eh
thumbnail.jpegMnIII_N-SiCo3-Eo-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7612.06445941; Eh
thumbnail.jpegMnIII_N-SiCo3-Eoh-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7612.73791025; Eh
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