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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Nov-202311Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-460.182677511; Eh
thumbnail.jpeg11-Oct-2023Zr6-Cl2-(OH)2Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4091.67731538; Eh
thumbnail.jpeg11-Oct-2023Zr6-Cl2-OH_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-4093.1969413; Eh
thumbnail.jpeg11-Oct-2023Zr-(OH)5_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-3323.4606168; Eh
thumbnail.jpeg3-Nov-2023TS_B-B_Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4453.70489259; Eh
thumbnail.jpeg3-Nov-202312-HPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4433.25233606; Eh
thumbnail.jpeg3-Nov-202312-B_Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4453.71132162; Eh
thumbnail.jpeg3-Nov-202312-GPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3973.03954828; Eh
thumbnail.jpeg11-Oct-2023Zr6-Cl3-OHSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4476.07415180; Eh
thumbnail.jpeg18-May-2023TS_C_-DPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2043.99068582; Eh
Results 541-550 of 658 (Search time: 0.001 seconds).