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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.jpeg18-May-2023H2OPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-76.4249493911; 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_4Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-3382.80281926; Eh
thumbnail.jpeg18-May-2023D-AqPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2044.04332404; Eh
thumbnail.jpeg18-May-2023Hydroperoxyl_radicalPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-150.906689120; Eh
thumbnail.jpeg18-May-2023F_Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.92035771; Eh
Results 1-10 of 90 (Search time: 0.0 seconds).