Browsing by Author Artigas, Albert

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required22-Oct-2020DIENEArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-1185.1069132; Eh
thumbnail.jpeg22-Oct-2020DIENEArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-1185.1069132; Eh
thumbnail.jpeg2-Aug-2023hbtp_ox_p_m_tsArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDDEF2SVP-1688.40662029; Eh
thumbnail.jpeg2-Aug-2023hbtp_ox_p_m_ts_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-1690.1551053; Eh
thumbnail.jpeg2-Aug-2023hbtp_ox_p_optArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP-1688.45806394; Eh
thumbnail.jpeg2-Aug-2023hbtp_ox_p_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-1690.2052404; Eh
thumbnail.jpeg2-Aug-2023hbtp_scholl_pm_optArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP-1612.15052890; Eh
thumbnail.jpeg2-Aug-2023hbtp_scholl_pm_pp_tsArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDDEF2SVP-1612.11946267; Eh
thumbnail.jpeg2-Aug-2023hbtp_scholl_pm_pp_ts_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-1613.7742081; Eh
thumbnail.jpeg2-Aug-2023hbtp_scholl_pm_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-1613.8044769; Eh
thumbnail.jpeg2-Aug-2023hbtp_scholl_pp_optArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP-1612.15474067; Eh
thumbnail.jpeg2-Aug-2023hbtp_scholl_pp_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-1613.8086974; Eh
thumbnail.jpeg3-Oct-2019I1_55_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.24144297; Eh
thumbnail.jpeg3-Oct-2019I1_55_TripletArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.24377038; Eh
thumbnail.jpeg3-Oct-2019I1_56d_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.23964694; Eh
thumbnail.jpeg3-Oct-2019I1_56d_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.24241478; Eh
thumbnail.jpeg3-Oct-2019I1_66_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.23889656; Eh
thumbnail.jpeg3-Oct-2019I1_66_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.24164119; Eh
thumbnail.jpeg3-Oct-2019I2_55_Singlet_Open_ShellArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.25534942; Eh
thumbnail.jpeg3-Oct-2019I2_55_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.25534654; Eh