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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_dmadprodG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2965.10012834; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_dmadtsG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2965.06262873; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_phaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) GEN-308.026361387; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha_prod1rG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2740.62724918; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha_ts1rG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2740.58616168; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_praG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) GEN-191.630772708; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_PraprodrG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2624.23440443; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_PrAtsG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2624.19075950; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_adc_tsrG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2478.33155924; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_btdreal_tsrrG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2330.38152988; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_btdrealrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) GEN-306.037536599; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_cf3phaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) GEN-981.479314257; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_cf3pha_tsaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-3005.82816165; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_clusteracacpyG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Single point StructureRPBE1PBE6-31G(D,P) SDDALL GEN-2024.33855513; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_dmad_tsalarG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2556.84307099; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_fphaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) GEN-407.171118880; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_fpha_tsaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2431.51079536; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_pha_prodbiG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2332.40460024; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_pha_tsaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2332.36647396; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_PrAprodG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2216.01325530; Eh