Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Dec-2020dimer_Zr-(OOH)(OH)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80230067; Eh
thumbnail.jpeg28-Dec-2020Zr-triaqua_(AHprima)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1970.67191421; Eh
thumbnail.jpeg11-Oct-2023Zr6-SSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4483.49127885; Eh
thumbnail.jpeg28-Dec-2020TS_O-transfer-CyH_dimer_Zr(OO)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3867.99627137; 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
thumbnail.jpeg28-Dec-2020Zr(OH)(OOH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.88681940; Eh
thumbnail.jpeg11-Oct-2023Zr-Cl2-OHSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4092.13299451; Eh
thumbnail.jpeg11-Oct-2023Zr-(OH)3_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-3324.3921983; Eh
thumbnail.jpeg11-Oct-2023Zr6-Cl3-OH_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-4477.1478733; Eh
thumbnail.jpeg11-Oct-2023Zr-(OH)4_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-3323.9340236; Eh
Results 81-90 of 124 (Search time: 0.001 seconds).