Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2023OH_radicalPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-75.7313803648; Eh
thumbnail.jpeg18-May-2023TS_E-FPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3861.35043405; 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-2023HPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80262320; Eh
thumbnail.jpeg18-May-2023EPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80544165; Eh
thumbnail.jpeg18-May-2023FPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.92151478; Eh
thumbnail.jpeg18-May-2023Singlet_O2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-150.254757762; Eh
thumbnail.jpeg18-May-2023H2O2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-151.547401610; Eh
thumbnail.jpeg18-May-2023TMEPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-235.869827498; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_TSBPDPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.50531568; Eh
Results 11-20 of 90 (Search time: 0.0 seconds).