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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-May-2019Mn-10-O-dispbffCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1341.67243943; Eh
thumbnail.jpeg3-May-2019Fe-14-O5Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1116.64064720; Eh
thumbnail.jpeg3-May-2019Fe-14-OOHeCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1192.66641889; Eh
thumbnail.jpeg3-May-2019Ru-9-OHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1984.05245768; Eh
thumbnail.jpeg3-May-2019Ru-9-OH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1984.05245768; Eh
thumbnail.jpeg3-May-2019Ru-9-O4Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1983.41216866; Eh
thumbnail.jpeg3-May-2019Ru-9-OOHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.19933430; Eh
thumbnail.jpeg3-May-2019Ru-9-OOH-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-9-O5Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1983.18999325; Eh
thumbnail.jpeg3-May-2019Ru-7-OH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1784.98083269; Eh
Results 21-30 of 2164 (Search time: 0.002 seconds).