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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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_TSBC_singletPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.50460086; 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_B_tripletPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.55216573; 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_TSFCPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.52284297; 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_CPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.56996278; Eh
Results 1-10 of 25 (Search time: 0.001 seconds).