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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-May-2018/NbL-H TS_Htransfer_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP--1901.95000706; 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
Login required23-Jun-2021H2_elimination_TSSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-1530.16578890; 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.jpeg31-Dec-2020TS_MPS-Zr(OOH)-monomerSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2562.19978177; Eh
thumbnail.jpeg31-Dec-2020TS_MPS-Zr(OO)Zr-dimerSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4303.10441391; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_protonated_(TS-2BH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.55598544; 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
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_(TS-3B)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.09824905; Eh
Results 1-10 of 20 (Search time: 0.001 seconds).