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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.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.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-O4Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1844.53889442; Eh
thumbnail.jpeg3-May-2019Ru-1-O-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1844.4275147; Eh
thumbnail.jpeg3-May-2019Ru-1-O5Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1844.32513892; Eh
thumbnail.jpeg3-May-2019Ru-1-O-O-dimer-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-3688.9174071; Eh
thumbnail.jpeg3-May-2019Ru-1-O-O-dimer-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-3688.66724697; Eh
thumbnail.jpeg3-May-2019Ru-8-VAC-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2320.79553483; Eh
thumbnail.jpeg3-May-2019Ru-8-OHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2396.60739850; Eh
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