1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Feb-2024TS_m_MeAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1237.80695049; Eh
thumbnail.jpeg28-Feb-2024TS_m_FAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1297.67060376; Eh
thumbnail.jpeg28-Feb-2024TS2_sigma_bond_metathesisAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1198.49095308; Eh
thumbnail.jpeg28-Feb-2024Int9-RE_6-membersAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1137.96793684; Eh
thumbnail.jpeg28-Feb-2024TS2_ox_additionAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1198.49445343; Eh
thumbnail.jpeg28-Feb-2024TS-RE_6-membersAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1137.94209932; Eh
thumbnail.jpeg28-Feb-2024Int9-REAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1333.15208719; Eh
thumbnail.jpeg28-Feb-2024TS-REAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1333.11500618; Eh
thumbnail.jpeg13-Dec-20231-2-3S_5CN_10X_B12I7SCN_1-_RKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-2874.61098713; Eh
thumbnail.jpeg13-Dec-2023B12I11-C2H7N_TS_+0_+177Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization TSRB3LYPDEF2TZVPP-3710.19885264; Eh
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