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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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_H_-FPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4433.22695731; Eh
thumbnail.jpeg18-May-2023TS_G1Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.91955237; Eh
thumbnail.jpeg18-May-2023TSwPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-31G(D,P) GEN-303.097014640; 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.jpeg18-May-2023TS_E-FPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3861.35043405; 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_TSBEPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.52674183; Eh
thumbnail.jpeg18-May-2023TS_E-GPuiggalí I Jou, JordiGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3861.32460844; Eh
thumbnail.jpeg18-May-2023TS_F_-GPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.89882048; Eh
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