Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 654 to 673 of 4791 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Oct-2022c4h9nh2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-212.3488193; Eh
thumbnail.jpeg18-Oct-2022c4h9ohBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-232.1818902; Eh
thumbnail.jpeg19-Oct-2022c4h9ohBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-232.1818902; Eh
thumbnail.jpeg30-Nov-2022c59npc-acceptor-nBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYPDEF2SVP-2300.5439368; Eh
thumbnail.jpeg30-Nov-2022c59npc-acceptor-n+1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUCAM-B3LYPDEF2SVP-2300.626372; Eh
thumbnail.jpeg30-Nov-2022c59npc-donor-nBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYPDEF2SVP-3876.902601; Eh
thumbnail.jpeg30-Nov-2022c59npc-donor-n-1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUCAM-B3LYPDEF2SVP-3876.6915253; Eh
thumbnail.jpeg30-Nov-2022c59pcBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYPDEF2SVP-6176.232627; Eh
thumbnail.jpeg18-Oct-2022c5h12Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-196.3529393; Eh
thumbnail.jpeg19-Oct-2022c5h12Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-196.3529393; Eh
thumbnail.jpeg13-Feb-2023c5h12Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-196.3529393; Eh
Login required22-Oct-2020C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-2286.1876382; Eh
Login required22-Oct-2020C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-2286.1876382; Eh
thumbnail.jpeg22-Oct-2020C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-2286.1876382; Eh
thumbnail.jpeg5-Jul-2024c60_X_complex_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ-3471.60693949; Eh
thumbnail.jpeg5-Jul-2024c60_X_complex_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ-3471.9606276; Eh
thumbnail.jpeg5-Jul-2024c60_X_ts_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPCC-PVDZ-3471.58215441; Eh
thumbnail.jpeg5-Jul-2024c60_X_ts_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ-3471.9338466; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A1Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-3757.18041472; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A10Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-5162.02176403; Eh