1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Oct-2025d-TSEt_PMDETA_Na_TMP_H_Et3Si_ClMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2079.05987179; Eh
thumbnail.jpeg21-Oct-2025d-I3Et_PMDETA_Na_Cl_Et3SiMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1669.98151192; Eh
thumbnail.jpeg21-Oct-2025d-I4Et_Et3Si_deprotonatedMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) GEN-526.447237211; Eh
thumbnail.jpeg21-Oct-2025d-TSEtB_PMDETA_Na_TMP_SiEt3_Cl_notSN2McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D) GEN-2079.04624542; Eh
thumbnail.jpeg21-Oct-2025d-TSMeB_PMDETA_Na_TMP_SiMe3_Cl_notSN2McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1961.14014652; Eh
thumbnail.jpeg21-Oct-2025d-TSMeA_PMDETA_Na_TMP_SiMe3_Cl_SN2McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1961.14833919; Eh
thumbnail.jpeg21-Oct-2025I1NaCl_PMDETA_Na_1a_Me3Si_ClMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2350.10902847; Eh
thumbnail.jpeg21-Oct-2025I2NaCl_PMDETA_NaCl_1aMe3SiMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2350.17802114; Eh
thumbnail.jpeg21-Oct-2025TSNaCl_PMDETA_Na_Cl_1a_Me3SiMcGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-2350.10776030; Eh
thumbnail.jpeg21-Oct-2025TS3_conf24McGinley, AnaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1889.72019080; Eh
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