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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(BJ)_BS1_optimized_structures ga_p0_dmadprodG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2965.15848418; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(BJ)_BS1_optimized_structures ga_p0_dmadtsrG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2965.11856308; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_clusterfG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2432.55887222; Eh
thumbnail.jpeg22-Mar-2020/TPSS_BS1_optimized_structures tpss_clusterG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRTPSSTPSS6-31G(D,P) SDDALL GEN-2434.16292851; Eh
thumbnail.jpeg22-Mar-2020/TPSS_BS1_optimized_structures tpss_phaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRTPSSTPSS6-31G(D,P) GEN-308.454759450; Eh
thumbnail.jpeg22-Mar-2020/TPSSh_BS1_optimized_structures tpssh_pha_prod1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRTPSSh6-31G(D,P) SDDALL GEN-2742.44963423; Eh
thumbnail.jpeg22-Mar-2020/B3LYP_BS1_optimized_structures ga_b3l_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-533.073636559; Eh
thumbnail.jpeg22-Mar-2020/M06L_BS1_optimized_structures ga_m06l_dmadtsarrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM06L6-31G(D,P) SDDALL GEN-2966.95081031; Eh
thumbnail.jpeg22-Mar-2020/M06L_BS1_optimized_structures m06l_pha_prod1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM06L6-31G(D,P) SDDALL GEN-2742.30222424; Eh
thumbnail.jpeg22-Mar-2020/M06L_BS1_optimized_structures ga_m06l_dmadprodG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM06L6-31G(D,P) SDDALL GEN-2966.97467237; Eh
Results 21-30 of 129 (Search time: 0.001 seconds).