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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required21-Jun-2019/RealCat TS2b2pin22Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2368.31511282; Eh
Login required21-Jun-2019/RealCat TS2b2nep2Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2289.63823558; Eh
Login required21-Jun-2019/RealCat cat_simpleMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-857.786295162; Eh
Login required21-Jun-2019/Pirrol ReactMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311G**-363.930274508; Eh
Login required21-Jun-2019/Pinacolato TS3CsB-OMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1446.73342512; Eh
Login required21-Jun-2019/Pinacolato ProductMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-815.200961797; Eh
Login required21-Jun-2019/Pirrol Prev2Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1693.73348207; Eh
thumbnail.jpeg30-May-2021/benchmarking/B3LYP_D3_6_311+Gdp dppfNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-3259.3991942; Eh
thumbnail.jpeg30-May-2021/benchmarking/B3LYP_D3BJ_6_311+Gdp dppfNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-3259.4997062; Eh
thumbnail.jpeg30-May-2021/benchmarking/B3LYP_D3_6_311+G2d2p NiCODdppfNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(2D,2P)-5080.0054174; Eh
Results 201-210 of 224 (Search time: 0.001 seconds).