1. Barcelona Supercomputing Center

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Collection hits:
Collection Name
P15
Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Apr-2026B2Pin2DMSODeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-1373.70525548; Eh
thumbnail.jpeg28-Apr-2026B2pin2DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-821.042354957; Eh
thumbnail.jpeg28-Apr-20262aDeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBEDEF2SVP-1351.32516059; Eh
thumbnail.jpeg28-Apr-20261aDeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-707.121637359; Eh
thumbnail.jpeg28-Apr-2026IM2.5DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-3138.24710655; Eh
thumbnail.jpeg28-Apr-2026Cy-OtfDeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-1193.80014102; Eh
thumbnail.jpeg28-Apr-2026IM3.5DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-2103.38156782; Eh
thumbnail.jpeg28-Apr-2026IM3DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBEDEF2SVP-3138.25983753; Eh
thumbnail.jpeg28-Apr-2026IM0DeSnoo, William; Tantillo, DeanGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2SVP-4267.32208726; Eh
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