Browsing by Subject Reaction mechanisms

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Showing results 1 to 20 of 68  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required24-Jun-2019AcetaldehydeArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-153.745493102; Eh
Login required24-Jun-2019AnilineArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-287.406606469; Eh
Login required24-Jun-2019EthanolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-154.952432732; Eh
Login required24-Jun-2019Fe-ts-12-13Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G** GENECP-2123.23274107; Eh
Login required24-Jun-2019FormaldehydeArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-114.444173546; Eh
Login required24-Jun-2019Formanilide-cisArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-400.693157100; Eh
Login required24-Jun-2019Formanilide-transArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-400.692607514; Eh
Login required24-Jun-2019H2Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-1.16908755242; Eh
Login required24-Jun-2019H2-1atmArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-1.16908755242; Eh
Login required24-Jun-2019HemiaminalArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-441.149351664; Eh
Login required24-Jun-2019Hydride_transferArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G** GENECP-1940.40828088; Eh
Login required24-Jun-2019MethanolArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-115.662742120; Eh
Login required24-Jun-2019Mo-10Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GENECP-2225.51276459; Eh
Login required24-Jun-2019Mo-10-alt1Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GENECP-2225.51277339; Eh
Login required24-Jun-2019Mo-10-alt2Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GENECP-2225.50729563; Eh
Login required24-Jun-2019Mo-11Artus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GENECP-2381.62157317; Eh
Login required24-Jun-2019Mo-12Artus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GENECP-2381.62971876; Eh
Login required24-Jun-2019Mo-13Artus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GENECP-2381.62106693; Eh
Login required24-Jun-2019Mo-14Artus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GENECP-1941.61641406; Eh
Login required24-Jun-2019Mo-15Artus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GENECP-1941.61047797; Eh