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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required23-Jan-2023/Y2@C3v(8)-C82 Y2@C3v(8)-C82Rosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.87140153; Eh
thumbnail.jpeg28-Dec-2020Zr(OH)(OH2)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-1893.76785259; 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.jpeg28-Dec-2020Zr(OH)(OOH)_conformer2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.88319670; Eh
thumbnail.jpeg28-Dec-2020Zr(OOH)(OO)-diprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2043.99630787; Eh
thumbnail.jpeg28-Dec-2020Zr(OOH)2-protonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2044.01616410; 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-2023Zr-(OH)3Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3323.34277224; 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-2023Zr-(OH)4Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3322.88199105; Eh
thumbnail.jpeg11-Oct-2023Zr-(OH)4_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-3323.9340236; Eh
thumbnail.jpeg11-Oct-2023Zr-(OH)5Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3322.40547471; Eh
thumbnail.jpeg11-Oct-2023Zr-(OH)5_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-3323.4606168; Eh
thumbnail.jpeg11-Oct-2023Zr-(OH)6Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3321.92511941; Eh
thumbnail.jpeg11-Oct-2023Zr-(OH)6_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-3322.983817; Eh
thumbnail.jpeg11-Oct-2023Zr-(OH)7Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3321.43383732; Eh
thumbnail.jpeg11-Oct-2023Zr-(OH)7_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-3322.4970672; Eh
thumbnail.jpeg11-Oct-2023Zr-Cl-(OH)3Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3707.28062582; Eh
thumbnail.jpeg11-Oct-2023Zr-Cl-(OH)3_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-3708.339947; Eh
thumbnail.jpeg11-Oct-2023Zr-Cl2-OHSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4092.13299451; Eh