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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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_BPPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.57631119; 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_C_tripletPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.56996278; 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_TSABPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-2233.79583309; 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_TSEFPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.49164134; 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_2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-2232.64733545; Eh
Results 11-20 of 24 (Search time: 0.001 seconds).