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Showing results 1 to 20 of 5241  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Jul-202401_Rh_1a_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.13932510; Eh
thumbnail.jpeg5-Jul-202401_Rh_1a_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.459344; Eh
thumbnail.jpeg5-Jul-202401_X_aq_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ GEN-3595.4360769; Eh
thumbnail.jpeg5-Jul-202401_XI_aq_2_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3595.11324287; Eh
thumbnail.jpeg30-Jul-202401_XI_aq_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ GEN-3595.4360769; Eh
thumbnail.jpeg30-Jul-202402_VII_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.18055781; Eh
thumbnail.jpeg30-Jul-202402_VII_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.4961222; Eh
thumbnail.jpeg5-Jul-202402_XI_aq_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ GEN-3595.4171867; Eh
thumbnail.jpeg5-Jul-202402_XI_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.18055781; Eh
thumbnail.jpeg5-Jul-202402_XI_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.4961222; Eh
thumbnail.jpeg5-Jul-202402_XII_aq_2_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3595.08858763; Eh
thumbnail.jpeg30-Jul-202402_XII_aq_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ GEN-3595.4171867; Eh
thumbnail.jpeg5-Jul-202403_ts_2_aq_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ GEN-3595.3864707; Eh
thumbnail.jpeg30-Jul-202403_VIII_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.12648421; Eh
thumbnail.jpeg30-Jul-202403_VIII_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.4534465; Eh
thumbnail.jpeg5-Jul-202403_XII_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.12648421; Eh
thumbnail.jpeg5-Jul-202403_XII_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.4534465; Eh
thumbnail.jpeg5-Jul-202403_XIII_aq_2_opt_freq_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RM06LCC-PVDZ CC-PVTZ GEN-3595.417924; Eh
thumbnail.jpeg30-Jul-202404_IX_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.16855801; Eh
thumbnail.jpeg30-Jul-202404_IX_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.4837179; Eh
Showing results 1 to 20 of 5241  next >