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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(BJ)_BS1_optimized_structures d3bjfp_clusterG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2432.60734997; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures ga_p0_dmadprodrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2964.98844211; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures fp_pha_prod1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2740.51909278; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures ga_p0_dmadtsaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2964.95140791; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures fp_clusterG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2432.47130400; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures fp_pha_ts1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2740.47677884; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(BJ)_BS1_optimized_structures d3bjfp_phaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) GEN-308.034353092; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures ga_p0_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) GEN-532.484673540; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures fp_phaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) GEN-308.022007469; 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
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