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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Mar-2020/B3LYP_BS1_optimized_structures b3l_clusterG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2433.96571676; Eh
thumbnail.jpeg22-Mar-2020/B3LYP_BS1_optimized_structures ga_b3l_dmadtsaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D,P) SDDALL GEN-2967.02551553; Eh
thumbnail.jpeg22-Mar-2020/BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmadprodrG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2967.36176059; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures b3l_clusterG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2434.21765482; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadprodrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2967.36173574; Eh
thumbnail.jpeg22-Mar-2020/B3LYP_BS1_optimized_structures b3l_pha_ts1xG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D,P) SDDALL GEN-2742.33476792; Eh
thumbnail.jpeg22-Mar-2020/B3LYP_BS1_optimized_structures b3l_phaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-308.396601274; Eh
thumbnail.jpeg22-Mar-2020/B3LYP_BS1_optimized_structures ga_b3l_dmadprodG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2967.05169175; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_ts1xG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRB3LYP6-31G(D,P) SDDALL GEN-2742.64218411; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures b3l_phaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-308.421122835; Eh
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