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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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_APuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-2233.81033037; 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
thumbnail.jpeg18-May-2023TS_D2wPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2120.47717510; Eh
thumbnail.jpeg18-May-2023GPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.93712549; Eh
thumbnail.jpeg18-May-2023TMEO2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-386.210951445; Eh
thumbnail.jpeg18-May-2023O2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-150.316689250; Eh
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_B_tripletPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.55216573; Eh
Results 21-30 of 90 (Search time: 0.001 seconds).