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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg1-Jul-2019/dispersion/Mn_12/Eoh dispersion_Mn-12-OH-freqcCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1995.5285281; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Mn_10/Eoh dispersion_Mn-10-OHb-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1342.6267394; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Ru_7/Eo4 dispersion_Ru-7-O4Craig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1784.4387394; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Ru_7/Eo5 dispersion_Ru-7-O5Craig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1784.2187737; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Ru_7/Evac dispersion_Ru-7-VAC-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1709.277419; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Ru_6/Eoh dispersion_Ru-6-OH-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1439.693501; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Ru_6/Evac dispersion_Ru-6-VAC-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1363.8635283; Eh
thumbnail.jpeg1-Jul-2019/dispersion/Ru_9/Evac dispersion_Ru-9-VAC-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1908.3794839; Eh
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
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