1. Barcelona Supercomputing Center

Browsing by Subject Radical reactions

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Showing results 1 to 20 of 158  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Oct-2025/B3LYP 1Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-3574.96766077; Eh
Login required1-Oct-2025/B3LYP 1_C3H5Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3692.42341771; Eh
Login required1-Oct-2025/B3LYP 1_HKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3575.64304347; Eh
Login required1-Oct-2025/B3LYP 1_IKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3872.88582401; Eh
Login required1-Oct-2025/B3LYP 1_MAKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-3881.66048473; Eh
Login required1-Oct-2025/B3LYP 1_STKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-3884.84651615; Eh
Login required1-Oct-2025/B3LYP 2Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-1320.67642885; Eh
Login required1-Oct-2025/B3LYP 2_C3H5Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-1438.13779031; Eh
Login required1-Oct-2025/B3LYP 2_HKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-1321.35802218; Eh
Login required1-Oct-2025/B3LYP 2_IKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-1618.59541501; Eh
Login required1-Oct-2025/B3LYP 2_MAKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point MinimumUB3LYPDEF2TZVPP-
Login required1-Oct-2025/B3LYP 2_STKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-1630.55619969; Eh
Login required1-Oct-2025/B3LYP 3Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-3290.90394412; Eh
Login required1-Oct-2025/B3LYP 3_C3H5Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3408.36005257; Eh
Login required1-Oct-2025/B3LYP 3_HKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2TZVPP-3291.57969643; Eh
Login required1-Oct-2025/B3LYP 3_I+4_HKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3588.81994532; Eh
Login required1-Oct-2025/B3LYP 3_MAKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-3597.59328817; Eh
Login required1-Oct-2025/B3LYP 3_STKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-3600.77972429; Eh
Login required1-Oct-2025/B3LYP 4Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-3588.13194963; Eh
Login required1-Oct-2025/B3LYP 4_C3H5Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3705.58293985; Eh
Showing results 1 to 20 of 158  next >