Browsing by Author Craig, Michael

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required3-May-2019b3lyp-Co-16-H2O-IICraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.70468173; Eh
Login required3-May-2019b3lyp-Co-16-H2O-II-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.70468173; Eh
Login required3-May-2019b3lyp-Co-16-OH-IIICraig, MichaelGaussian; 09; AM64L-G09RevA.02Geometry optimization MinimumRB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.05975509; Eh
Login required3-May-2019b3lyp-Co-16-OH-III-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.05942396; Eh
Login required3-May-2019b3lyp-Mn-12-doublewaterCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1996.00402273; Eh
Login required3-May-2019b3lyp-Mn-12-doublewater-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1996.00402273; Eh
Login required3-May-2019b3lyp-Mn-12-doublewaterminuselectronCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1995.73921667; Eh
Login required3-May-2019b3lyp-Mn-12-doublewaterminuselectron-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1995.78879727; Eh
Login required3-May-2019b3lyp-Ru-2-H2O-II-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1877.76970068; Eh
Login required3-May-2019b3lyp-Ru-2-H2O-III-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1877.59152185; Eh
Login required3-May-2019b3lyp-Ru-9-OOHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.07501721; Eh
Login required3-May-2019b3lyp-Ru-9-OOH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.07501721; Eh
Login required3-May-2019b3lyp-Ru-9-OOHREDOXEDCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.22985936; Eh
Login required3-May-2019b3lyp-Ru-9-OOHREDOXED-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.22985936; Eh
Login required3-May-2019bp86-Co-16-H2O-IICraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUBP86lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.76085449; Eh
Login required3-May-2019bp86-Co-16-H2O-II-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUBP86lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.76085449; Eh
Login required3-May-2019bp86-Co-16-OH-IIICraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRBP86lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.15919353; Eh
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-2019bp86-Mn-12-doublewaterCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUBP86lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1996.15384402; Eh
Login required3-May-2019bp86-Mn-12-doublewaterminuselectronCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUBP86lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1995.96936275; Eh