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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Oct-2019TS-H6PtW6O24(3e_3H)Lang, ZhonglingGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.21884799; Eh
thumbnail.jpeg12-Nov-2019TS-4e-4HLang, ZhonglingGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.81787444; Eh
thumbnail.jpeg12-Nov-2019TS-3e-3HLang, ZhonglingGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.21884799; Eh
thumbnail.jpeg24-Jun-2019Hydride_transferArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G** GENECP-1940.40828088; Eh
thumbnail.jpeg24-Jun-2019Mo-ts-12-13Artus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G** GENECP-2381.61995093; 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.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_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
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