1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Oct-2025I8_dimer_conf1McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2961.34811575; Eh
thumbnail.jpeg21-Oct-2025I8_dimer_conf14McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2961.34174157; Eh
thumbnail.jpeg21-Oct-2025I8_dimer_conf4McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2961.34532231; Eh
thumbnail.jpeg21-Oct-2025I8_dimer_conf5McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2961.34421267; Eh
thumbnail.jpeg21-Oct-2025I8_dimer_conf13McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2961.34422663; Eh
thumbnail.jpeg21-Oct-2025I8_dimer_conf16McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2961.34443015; Eh
thumbnail.jpeg11-Aug-2025LiI6_Li_PMDETA_bthp_NBNH_bthpMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2586.95206709; Eh
thumbnail.jpeg11-Aug-2025LiI1_Li_PMDETA_TMP_bthpHMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1643.51292089; Eh
thumbnail.jpeg11-Aug-2025LiI2_Li_PMDETA_bthp_TMPHMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1643.52198477; Eh
thumbnail.jpeg11-Aug-2025TS2_Na_PMDETA_bthp_NBNMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2035.09976934; Eh
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