1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Apr-2026IM1DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-2197.58445533; Eh
thumbnail.jpeg28-Apr-2026IM2DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBEDEF2SVP-2431.04388741; Eh
thumbnail.jpeg28-Apr-2026dbaDeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-730.100637475; Eh
thumbnail.jpeg28-Apr-2026DMSODeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-552.640180929; Eh
thumbnail.jpeg28-Apr-2026OtfBpinDeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-1370.76142401; Eh
thumbnail.jpeg28-Apr-2026Pd2dba3DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-2446.28747748; Eh
thumbnail.jpeg28-Apr-2026P_trans4DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBEDEF2SVP-1351.32213721; Eh
thumbnail.jpeg28-Apr-2026P_cis6DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBEDEF2SVP-1351.32425451; Eh
thumbnail.jpeg28-Apr-2026IM5DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBEDEF2SVP-2924.45906218; Eh
thumbnail.jpeg28-Apr-2026IM6DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBEDEF2SVP-2924.49661535; Eh
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