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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Mar-2020/M062X_BS1_optimized_structures ga_m062x_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM062X6-31G(D,P) GEN-532.859368161; Eh
thumbnail.jpeg22-Mar-2020/M062X_BS1_optimized_structures ga_m062x_dmadprodG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM062X6-31G(D,P) SDDALL GEN-2965.84133836; Eh
thumbnail.jpeg22-Mar-2020/M062X_BS1_optimized_structures ga_m062x_dmadtsarrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM062X6-31G(D,P) SDDALL GEN-2965.80086548; Eh
thumbnail.jpeg22-Mar-2020/M062X_BS1_optimized_structures m062_clusterG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM062X6-31G(D,P) SDDALL GEN-2432.93926043; Eh
thumbnail.jpeg22-Mar-2020/M062X_BS1_optimized_structures m062_phaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM062X6-31G(D,P) GEN-308.259205547; Eh
thumbnail.jpeg22-Mar-2020/M062X_BS1_optimized_structures m062_pha_prod1fG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Single point StructureRM062X6-31G(D,P) SDDALL GEN-2741.22989676; Eh
thumbnail.jpeg22-Mar-2020/M062X_BS1_optimized_structures m062_pha_ts1aG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM062X6-31G(D,P) SDDALL GEN-2741.18617562; Eh
thumbnail.jpeg22-Mar-2020/M06_BS1_optimized_structures ga_m06_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) GEN-532.773931951; Eh
thumbnail.jpeg22-Mar-2020/M06_BS1_optimized_structures ga_m06_dmadprodrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) SDDALL GEN-2965.91065349; Eh
thumbnail.jpeg22-Mar-2020/M06_BS1_optimized_structures m06_clusterG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) SDDALL GEN-2433.10343331; Eh
thumbnail.jpeg22-Mar-2020/M06_BS1_optimized_structures m06_phaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) GEN-308.144672628; Eh
thumbnail.jpeg22-Mar-2020/M06_BS1_optimized_structures m06_pha_prod1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) SDDALL GEN-2741.27305231; Eh
thumbnail.jpeg22-Mar-2020/M06_BS1_optimized_structures m06_pha_ts1aG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31G(D,P) SDDALL GEN-2741.23843178; Eh
thumbnail.jpeg22-Mar-2020/M06HF_BS1_optimized_structures hfga_m06_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM06HF6-31G(D,P) GEN-532.881228045; Eh
thumbnail.jpeg22-Mar-2020/M06HF_BS1_optimized_structures hfga_m06_dmadprodrfG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Single point StructureRM06HF6-31G(D,P) SDDALL GEN-2965.76681385; Eh
thumbnail.jpeg22-Mar-2020/M06HF_BS1_optimized_structures hfga_m06_dmadtsG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM06HF6-31G(D,P) SDDALL GEN-2965.70186498; Eh
thumbnail.jpeg22-Mar-2020/M06HF_BS1_optimized_structures m06hf_clusterG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM06HF6-31G(D,P) SDDALL GEN-2432.81097328; Eh
thumbnail.jpeg22-Mar-2020/M06HF_BS1_optimized_structures m06hf_phaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM06HF6-31G(D,P) GEN-308.313440849; Eh
thumbnail.jpeg22-Mar-2020/M06HF_BS1_optimized_structures m06hf_pha_prod1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM06HF6-31G(D,P) SDDALL GEN-2741.18253956; Eh
thumbnail.jpeg22-Mar-2020/M06HF_BS1_optimized_structures m06hf_pha_ts1arG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM06HF6-31G(D,P) SDDALL GEN-2741.11788504; Eh