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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jun-2019Mo-9b-alt2Artus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GENECP-1979.75296653; Eh
thumbnail.jpeg24-Jun-2019Mo-ts-7-8Artus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G** GENECP-2265.93782634; Eh
thumbnail.jpeg24-Jun-2019Mo-ts-14-15Artus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G** GENECP-1941.61009948; Eh
thumbnail.jpeg24-Jun-2019Mo-9bArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GENECP-1979.75973133; 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/TPSSh_BS1_optimized_structures ga_tpssh_dmadprodG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRTPSSh6-31G(D,P) SDDALL GEN-2967.12668213; Eh
thumbnail.jpeg22-Mar-2020/B3LYP_BS1_optimized_structures b3l_pha_prod1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2742.36762849; Eh
thumbnail.jpeg22-Mar-2020/TPSSh_BS1_optimized_structures ga_tpssh_dmadtsaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRTPSSh6-31G(D,P) SDDALL GEN-2967.09930923; 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_clusterG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2433.96571676; Eh
Results 11-20 of 220 (Search time: 0.0 seconds).