1. Institute of Chemical Research of Catalonia

Browsing by Author Solé Daura, Albert

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 1 to 20 of 141  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Dec-2024add-postTS-2e_FREQSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ CC-PVDZ GEN-1844.97438748; Eh
thumbnail.jpeg6-May-2025add-postTS-2e_FREQ_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ CC-PVDZ GEN-1844.97457305; Eh
Login required13-Dec-2024add-postTS-3eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1845.06011502; Eh
thumbnail.jpeg6-May-2025add-postTS-3e_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1845.06002434; Eh
Login required13-Dec-2024add-preTS-2eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ CC-PVDZ GEN-1844.99294988; Eh
thumbnail.jpeg6-May-2025add-preTS-2e_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ CC-PVDZ GEN-1844.99284974; Eh
Login required13-Dec-2024add-preTS-3eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1845.07724095; Eh
thumbnail.jpeg6-May-2025add-preTS-3e_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1845.07714991; Eh
thumbnail.jpeg6-May-2025cl_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-460.382813860; Eh
thumbnail.jpeg6-May-2025co2_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-188.602213614; Eh
thumbnail.jpeg6-May-2025co_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-113.322728497; Eh
thumbnail.jpeg6-May-2025DSi-0eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-7547.87615896; Eh
thumbnail.jpeg6-May-2025DSi-0e_1HSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-7548.31955638; Eh
thumbnail.jpeg6-May-2025DSi-0e_TZSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ GEN-7549.900949; Eh
thumbnail.jpeg6-May-2025DSi-1e_2HSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Single point Structure-LANL2DZ CC-PVDZ-7548.91800801; Eh
thumbnail.jpeg6-May-2025DSi-1e_FREQSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPLANL2DZ CC-PVDZ GEN-7548.01525688; Eh
thumbnail.jpeg6-May-2025DSi-1e_FREQ_TZSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ GEN-7550.0343027; Eh
thumbnail.jpeg6-May-2025DSi-1e_H_Oc-b-backSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Single point Structure-LANL2DZ CC-PVDZ-7548.47079666; Eh
thumbnail.jpeg6-May-2025DSi-1e_H_Oc-b-back_FREQSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPLANL2DZ CC-PVDZ GEN-7548.47079666; Eh
thumbnail.jpeg6-May-2025DSi-1e_H_Oc-b-back_FREQ_TZSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ GEN-7550.4904448; Eh
Showing results 1 to 20 of 141  next >