1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Sep-2023/Scaling_factors C2H2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311++G(2D,2P)-77.3392805495; Eh
thumbnail.jpeg28-Feb-2024TS_p_NH2Alves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1253.84955593; Eh
thumbnail.jpeg28-Feb-2024TS_p_OMeAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1312.95220396; Eh
thumbnail.jpeg28-Feb-2024TS_p_MeAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1237.80837088; Eh
thumbnail.jpeg28-Feb-2024TS_p_FAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1297.67341585; Eh
thumbnail.jpeg4-Mar-2024SP_m_CF3Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1048.0885986; Eh
thumbnail.jpeg4-Mar-2024SP_p_CF3Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1048.0881648; Eh
Login required21-Apr-20243-COvon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-2207.47683822; Eh
Login required21-Apr-20242COvon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-2094.22550385; Eh
Login required21-Apr-20243von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-2094.24557012; Eh
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