Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/B3LYP_BS1_optimized_structures ga_b3l_dmadprodG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2967.05169175; 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
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
Results 31-40 of 129 (Search time: 0.001 seconds).