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Showing results 192524 to 192543 of 194036 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required3-May-2019b3lyp-Co-16-H2O-IICraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.70468173; Eh
Login required3-May-2019b3lyp-Co-16-H2O-II-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.70468173; Eh
Login required3-May-2019b3lyp-Co-16-OH-IIICraig, MichaelGaussian; 09; AM64L-G09RevA.02Geometry optimization MinimumRB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.05975509; Eh
Login required3-May-2019b3lyp-Co-16-OH-III-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.05942396; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures b3l_clusterG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2434.21765482; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures b3l_phaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-308.421122835; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_prod1G. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2742.67800256; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_ts1xG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRB3LYP6-31G(D,P) SDDALL GEN-2742.64218411; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-533.094072942; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadprodrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDDALL GEN-2967.36173574; Eh
thumbnail.jpeg22-Mar-2020/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadtsaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRB3LYP6-31G(D,P) SDDALL GEN-2967.33040470; Eh
Login required3-May-2019b3lyp-Mn-12-doublewaterCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1996.00402273; Eh
Login required3-May-2019b3lyp-Mn-12-doublewater-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1996.00402273; Eh
Login required3-May-2019b3lyp-Mn-12-doublewaterminuselectronCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1995.73921667; Eh
Login required3-May-2019b3lyp-Mn-12-doublewaterminuselectron-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1995.78879727; Eh
Login required3-May-2019b3lyp-Ru-2-H2O-II-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1877.76970068; Eh
Login required3-May-2019b3lyp-Ru-2-H2O-III-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1877.59152185; Eh
Login required3-May-2019b3lyp-Ru-9-OOHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.07501721; Eh
Login required3-May-2019b3lyp-Ru-9-OOH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.07501721; Eh
Login required3-May-2019b3lyp-Ru-9-OOHREDOXEDCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.22985936; Eh