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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Aug-2020Fe_nn-PCo4-Evac-b3lyp-hsall-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7659.89524664; Eh
thumbnail.jpeg10-Aug-2020Fe_nnHS-PCo4-Eoh-b3lyp-ls-pcmb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7735.66754714; Eh
thumbnail.jpeg10-Aug-2020Fe_nn-PCo4-Evac-b3lyp-hsall-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7659.89524664; Eh
thumbnail.jpeg10-Aug-2020Fe_nnHS-PCo4-Eo-b3lyp-ls-pcmb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7734.99462620; Eh
thumbnail.jpeg10-Aug-2020Fe_nnHS-PCo4-Eoh-b3lyp-ls-pcmbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7735.66754714; Eh
thumbnail.jpeg10-Aug-2020Fe_nnHS-PCo4-Eo-b3lyp-ls-pcmbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7734.99462620; Eh
thumbnail.jpeg10-Aug-2020Fe_nnLS-PCo4-Eo-b3lyp-ls-pcmCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7735.02558346; Eh
thumbnail.jpeg10-Aug-2020Fe_N-AlCo3-EohIV-b3lyp-ls-pcm_fromSibbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7538.35481434; Eh
thumbnail.jpeg10-Aug-2020Fe_N-AlCo3-EohIV-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7538.34159228; Eh
thumbnail.jpeg10-Aug-2020Fe_N-AlCo3-Eooh-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7613.63167420; Eh
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