1. Barcelona Supercomputing Center

Browsing by Subject Fragment ions

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Showing results 1 to 5 of 5
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 required31-Jan-2024C8H7SO3HKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-933.789586636; Eh
Showing results 1 to 5 of 5