Browsing by Author Puiggalí I Jou, Jordi

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Nov-2022Ta_Sulfido_EPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.53143922; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_FPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.53042343; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_TSABPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-2233.79583309; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_TSBC_singletPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.50460086; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_TSBC_tripletPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.52494610; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_TSBEPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.52674183; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_TSBPDPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.50531568; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_TSCP7Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.55798921; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_TSD7Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.53810242; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_TSEFPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.49164134; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_TSFCPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.52284297; Eh
thumbnail.jpeg18-May-2023TMEPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-235.869827498; Eh
thumbnail.jpeg18-May-2023TMEO2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-386.210951445; Eh
thumbnail.jpeg14-Nov-2022ToluenePuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEGENECP-271.247651424; Eh
thumbnail.jpeg3-Nov-2023TS_A-A_Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4300.02047960; Eh
thumbnail.jpeg3-Nov-2023TS_A_-BPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4760.21770042; Eh
thumbnail.jpeg18-May-2023TS_Ad-AmPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3787.53765781; 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-2023TS_B_-CPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4453.68083193; Eh
thumbnail.jpeg18-May-2023TS_B_-DPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2043.98563179; Eh