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Showing results 192865 to 192884 of 197638 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jan-2021BLaconsay, CroixGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYP6-31+G(D,P)-
Login required9-Jan-2021BKojasoy, VolgaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-
thumbnail.jpeg8-Jun-2020B(OH)2B(OH)2_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-2003.24305310; Eh
thumbnail.jpeg8-Jun-2020B(OH)2B(OH)2_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-2003.06716204; Eh
Login required9-Jan-2021B-bKojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYP6-31G(D)-
Login required9-Jan-2021B-TSKojasoy, VolgaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-
Login required9-Jan-2021B-TS-bKojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYP6-31G(D)-
thumbnail.jpeg3-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
thumbnail.jpeg3-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
thumbnail.jpeg3-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
thumbnail.jpeg3-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
thumbnail.jpeg3-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
thumbnail.jpeg3-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