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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required3-May-2019bp86-Co-16-OH-III-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRBP86lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.15919352; Eh
Login required3-May-2019tpssh-Ru-2-H2O-III-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1877.66699071; Eh
Login required3-May-2019Ru-1-VAC-freq-dispfCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1769.36475680; Eh
Login required3-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
Login required3-May-2019bp86-Ru-9-OOHREDOXEDCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRBP86lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.31048657; Eh
Login required3-May-2019Fe-14-OOH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1192.66641889; Eh
Login required3-May-2019Mn-10-OOH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1417.67534067; Eh
Login required3-May-2019Co-16-OHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.12275708; Eh
Login required3-May-2019Ru-8-OCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2395.96727626; Eh
Login required3-May-2019bp86-Ru-9-OOHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUBP86lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.15398479; Eh
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