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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required2-Mar-2019Monoterpenes-03-CBS-QB3Pahima, EfratGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3--389.766483; Eh
Login required2-Mar-2019Monoterpenes-06-CBS-QB3Pahima, EfratGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3--389.7518962; 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-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-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
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