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Showing results 21 to 40 of 5241 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Jul-202404_XIII_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.16855801; Eh
thumbnail.jpeg5-Jul-202404_XIII_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.4837179; Eh
thumbnail.jpeg5-Jul-202404_XIV_aq_2_opt_freq_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RM06LCC-PVDZ CC-PVTZ GEN-3595.4321543; Eh
thumbnail.jpeg30-Jul-202405_Rh_VI_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.16500979; Eh
thumbnail.jpeg30-Jul-202405_Rh_VI_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.4835115; Eh
thumbnail.jpeg5-Jul-202405_Rh_X_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.16500979; Eh
thumbnail.jpeg5-Jul-202405_Rh_X_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.4835115; Eh
thumbnail.jpeg5-Jul-202405_XIV_opt_freq_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RM06LCC-PVDZ CC-PVTZ GEN-3442.5007099; Eh
thumbnail.jpeg30-Jul-202405_XV_opt_freq_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RM06LCC-PVDZ CC-PVTZ GEN-3442.5007099; Eh
thumbnail.jpeg30-Jul-202406_Rh_VI_bis_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.18053843; Eh
thumbnail.jpeg30-Jul-202406_Rh_VI_bis_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.4936701; Eh
thumbnail.jpeg5-Jul-202406_Rh_X_bis_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ GEN-3442.18053843; Eh
thumbnail.jpeg5-Jul-202406_Rh_X_bis_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ GEN-3442.4936701; Eh
thumbnail.jpeg5-Jul-202406_ts_2_aq_2_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPCC-PVDZ GEN-3595.06254999; Eh
thumbnail.jpeg5-Jul-202407_ts_2_bis_aq_2_opt_freq_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP; RM06LCC-PVDZ CC-PVTZ GEN-3595.3656499; Eh
thumbnail.jpeg30-Jul-202407_VI_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ-1185.15490964; Eh
thumbnail.jpeg30-Jul-202407_VI_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ-1185.2880042; Eh
thumbnail.jpeg5-Jul-202407_X_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPCC-PVDZ-1185.15490964; Eh
thumbnail.jpeg5-Jul-202407_X_speArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Single point StructureRM06LCC-PVTZ-1185.2880042; Eh
thumbnail.jpeg5-Jul-202408_ts_1_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRB3LYPCC-PVDZ GEN-3442.12232956; Eh
Showing results 21 to 40 of 5241 < previous   next >