1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Oct-2025TS3_PMDETA_Na1_TMP_H_1aMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1889.72319608; Eh
thumbnail.jpeg21-Oct-2025I6_PMDETA_Na_TMP_H1aMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1889.73954244; Eh
thumbnail.jpeg21-Oct-2025I7_PMDETA_Na_1a_TMPHMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1889.74827554; Eh
thumbnail.jpeg21-Oct-2025I8_PMDETA_Na_1aMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1480.64985015; Eh
thumbnail.jpeg21-Oct-2025I10Me_homodimer_PMDETA_Na_Cl_1a_SiEt3McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-3830.83179338; Eh
thumbnail.jpeg21-Oct-2025d-TSEtA_PMDETA_Na_TMP_SiEt3_Cl_SN2McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2079.04866222; Eh
thumbnail.jpeg21-Oct-2025d-I2Et_PMDETA_Na_Cl_Et3Si_TMPHMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2079.07669129; Eh
thumbnail.jpeg21-Oct-2025d-TSiPr_PMDETA_Na_TMP_H_iPr3Si_ClMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2196.96172040; Eh
thumbnail.jpeg21-Oct-2025d-I1Et_PMDETA_Na_TMP_SiEt3ClMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2079.07928415; Eh
thumbnail.jpeg21-Oct-2025d-TSMe_PMDETA_Na_TMP_H_Me3Si_ClMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1961.15684053; Eh
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