1. Barcelona Supercomputing Center

Search        

Start a new search
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Aug-2025I4_Na_PMDETA_bthp_NBNMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2035.14704283; Eh
thumbnail.jpeg11-Aug-2025LiTS2_Li_PMDETA_bthph_NBNMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1880.36268544; Eh
thumbnail.jpeg11-Aug-2025cat_Na_PMDETA_bthpMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1389.14747208; Eh
thumbnail.jpeg11-Aug-2025reactant_iminoboraneMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-645.917763583; Eh
thumbnail.jpeg11-Aug-2025LiI5_Li_PMDETA_bthp_NBN_bthpHMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2586.92656207; Eh
thumbnail.jpeg11-Aug-2025I5_Na_PMDETA_bthp_NBN_bthpHMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2741.68225682; Eh
thumbnail.jpeg11-Aug-2025I1_Na_PMDETA_TMP_bthpHMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1798.24926030; Eh
thumbnail.jpeg11-Aug-2025TS3d_Na_PMDETA_TMP_NBN_H_TMPMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2444.18988625; Eh
thumbnail.jpeg11-Aug-2025TS1_Na_PMDETA_TMP_H_bthpMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1798.24258710; Eh
thumbnail.jpeg11-Aug-2025I3_Na_PMDETA_bthp_NBNMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2035.10038212; Eh
Results 395471-395480 of 397032 (Search time: 0.227 seconds).

Discover