Browsing by Author Puiggalí I Jou, Jordi

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2023Rad_DPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1891.83168926; Eh
thumbnail.jpeg18-May-2023Rad_GPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3709.15941900; Eh
thumbnail.jpeg18-May-2023Radical_Zr-OxylPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1816.63387858; Eh
thumbnail.jpeg18-May-2023Singlet_O2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-150.254757762; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-2232.64733545; 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.jpeg11-Nov-2022Ta_Sulfido_6Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-3846.69194609; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_7Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.60596062; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_APuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-2233.81033037; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_BPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.57146099; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_B_tripletPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.55216573; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_BPPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.57631119; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_CPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.56996278; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_C_Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.56935141; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_C_tripletPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.56996278; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_DPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.56717194; Eh
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