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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Jul-2019/dispersion/Cu_15/Eooh dispersion_Cu-15-OOH-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1504.5492823; Eh
thumbnail.jpeg3-May-2019Ru-1-OH-freq-dispbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1845.17958436; Eh
thumbnail.jpeg3-May-2019Ru-1-OOH-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1920.436875; Eh
thumbnail.jpeg4-May-2019tpssh-Ru-9-OOH-LS_redoxedCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.35056012; Eh
thumbnail.jpeg7-May-2019tpssh-Ru-9-OOH-LS-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.19933430; Eh
thumbnail.jpeg3-May-2019Ru-1-OOH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point TSUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1920.32745988; Eh
thumbnail.jpeg3-May-2019Ru-1-OH-freq-dispb-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1845.2850064; Eh
thumbnail.jpeg3-May-2019Ru-1-VAC-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1769.4606841; Eh
thumbnail.jpeg3-May-2019Ru-5-OOH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1693.68282013; Eh
thumbnail.jpeg3-May-2019Ru-5-OH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1618.54083492; Eh
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