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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.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-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-2020Fe_N-AlCo3-Eoh-b3lyp-hs-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7538.49485077; 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
thumbnail.jpeg10-Aug-2020Fe_N-AlCo3-EoohIV-b3lyp-hs-pcm_fromHSfromLSPbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7613.46276755; 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-2020Fe_N-AlCo3-EoohIV-b3lyp-ls-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7613.45008350; Eh
thumbnail.jpeg10-Aug-2020SiCo4-Eoh-b3lyp-ls-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7653.97569402; Eh
thumbnail.jpeg10-Aug-2020SiCo4-Eooh-b3lyp-ls-pcmb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7729.11226714; Eh
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