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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required23-Jun-2021Ta2H2Cp_2Cl4Salom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-957.376442212; Eh
Login required23-Jun-2021PhNNPh-cisSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-572.760354164; Eh
thumbnail.jpeg11-Oct-2023Zr6-PminusSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4047.47145428; Eh
thumbnail.jpeg11-Oct-2023Zr6-PSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4047.94168989; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)(OH)-Zr_monoprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80517802; Eh
thumbnail.jpeg11-Oct-2023Zr6-PplusSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4048.36718417; Eh
thumbnail.jpeg28-Dec-2020Zr(OOH)2-protonated_conformer2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2044.01286905; Eh
thumbnail.jpeg11-Oct-2023Zr6-I-intra-wSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4559.92083897; Eh
thumbnail.jpeg11-Oct-2023Zr6-I-intraSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4483.47994165; Eh
thumbnail.jpeg28-Dec-2020Zr(OH)(OOH)_conformer2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.88319670; Eh
Results 41-50 of 133 (Search time: 0.001 seconds).