1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Aug-2025Licat_Li_PMDETA_bthpMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1234.42618352; Eh
thumbnail.jpeg21-Oct-2025I8_dimer_conf11McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2961.34405706; Eh
thumbnail.jpeg21-Oct-2025I8_dimer_conf7McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2961.34688914; Eh
thumbnail.jpeg21-Oct-2025I8_dimer_conf6McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2961.34582751; Eh
thumbnail.jpeg11-Aug-2025Li_PMDETA_TMPMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-936.970291680; Eh
thumbnail.jpeg11-Aug-2025TS3b_Na_PMDETA_bthp_NBN_NtBu_NTMP_coordinatedMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2741.65278203; Eh
thumbnail.jpeg11-Aug-2025TS3c_Na_PMDETA_armour_bthp_NBN_H_bthpMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2741.66075098; Eh
thumbnail.jpeg11-Aug-2025TS3_Na_PMDETA_bthp_NBN_H_bthpMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2741.67238873; Eh
thumbnail.jpeg11-Aug-2025I6_Na_PMDETA_bthp_NBNH_bthpMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2741.68882632; Eh
thumbnail.jpeg11-Aug-2025LiTS1_Li_PMDETA_TMP_H_bthpMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1643.50001306; Eh
Results 395451-395460 of 397032 (Search time: 0.233 seconds).

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