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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Mar-20241Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1154.18048951; Eh
thumbnail.jpeg14-May-2019/1-2 CF-U2-nonetMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.88017463; Eh
thumbnail.jpeg14-May-2019/1-2 CF-U2-quintetMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.34268583; Eh
thumbnail.jpeg14-May-2019/1-2 CF-U2-singletMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.88568947; Eh
thumbnail.jpeg14-May-2019/1-2 CF-U2-tripletMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.88471036; Eh
thumbnail.jpeg14-May-2019/1-4 CF-U2-nonetMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.78683556; Eh
thumbnail.jpeg14-May-2019/1-4 CF-U2-quintetMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.77048399; Eh
thumbnail.jpeg14-May-2019/1-4 CF-U2-singletMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.77048399; Eh
thumbnail.jpeg14-May-2019/1-4 CF-U2-tripletMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.76318511; Eh
thumbnail.jpeg3-Nov-202311Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-460.182677511; Eh
thumbnail.jpeg3-Nov-202312Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3973.04042180; Eh
thumbnail.jpeg3-Nov-202312-APuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4300.02729593; Eh
thumbnail.jpeg3-Nov-202312-A_Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4300.03034677; Eh
thumbnail.jpeg3-Nov-202312-BPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4453.70607615; 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-CPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4300.03165235; Eh
thumbnail.jpeg3-Nov-202312-C_Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4453.68378218; Eh
thumbnail.jpeg3-Nov-202312-DPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4780.67473497; Eh
thumbnail.jpeg3-Nov-202312-EPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4453.70367686; Eh
thumbnail.jpeg3-Nov-202312-FPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4126.71658042; Eh