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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Dec-2020TS_H-transfer_(TS-H)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-1892.43130806; Eh
Login required23-Jun-2021H2_elimination_TSSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-1530.16578890; Eh
Login required23-Jun-2021Ta2H2_mono-to-di_PhNNPhSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-1530.14061214; Eh
Login required23-Jun-2021NN_bond_breaking_TSSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-1529.01704125; Eh
thumbnail.jpeg11-Oct-2023Zr6-TS1-intra-primaSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4483.45948438; Eh
thumbnail.jpeg28-Dec-2020TS_Ob-transfer-CyH_(TS-3Bbeta)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.07668228; Eh
thumbnail.jpeg11-Oct-2023Zr6-TS1-inter-primaSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4559.91852974; Eh
thumbnail.jpeg11-Oct-2023Zr6-TS1-interSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4559.91193548; Eh
thumbnail.jpeg11-Oct-2023Zr6-TS2Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4559.91259897; Eh
thumbnail.jpeg28-Dec-2020TS_H-transfer_(TS-Hw)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.89267991; Eh
Results 11-20 of 61 (Search time: 0.001 seconds).