1. Barcelona Supercomputing Center

Browsing by Subject Surface chemistry

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Showing results 1 to 17 of 17
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required31-Jan-2024B12I11Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3574.91871578; Eh
Login required31-Jan-2024B12I11_C8H7SO3_H_isomer1Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4508.78880683; Eh
Login required31-Jan-2024B12I11_C8H7SO3_H_isomer2Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4508.77256775; Eh
Login required31-Jan-2024B12I11_C8H7SO3_H_isomer3Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4508.74256830; Eh
Login required16-Apr-2024C54H72_G16_B3LYP+GD3BJ;def2SVPP;SF_Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2SVPP-2100.02259886; Eh
Login required16-Apr-2024C54H72_Ni_byp_byp_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2SVPP-4597.98040448; Eh
Login required16-Apr-2024C54H72_Ni_byp_byp_byp_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVPP-5093.14021829; Eh
Login required31-Jan-2024C8H7SO3HKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-933.789586636; Eh
Login required16-Apr-2024Ni_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2SVPP-2497.90263495; Eh
Login required16-Apr-2024Ni_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2TZVPP;SF_Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2TZVPP-2499.22312705; Eh
Login required16-Apr-2024Ni_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVPP-2497.89259208; Eh
Login required16-Apr-2024Ni_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2TZVPP;SF_Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-2499.20799146; Eh
Login required16-Apr-2024Ni_bpy_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2SVPP-2993.02954747; Eh
Login required16-Apr-2024Ni_bpy_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2TZVPP;SF_Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-2994.89837560; Eh
Login required16-Apr-2024Ni_bpy_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2SVPP-2993.07971889; Eh
Login required16-Apr-2024Ni_bpy_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2TZVPP;SF_Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-2994.94323735; Eh
Login required16-Apr-2024Ni_bpy_bpy_bpy_B12F12_0_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVPP-4489.64233690; Eh
Showing results 1 to 17 of 17