1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Jun-2025OH_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-75.95304493712675; Eh
thumbnail.jpeg12-Jun-2025H2O_b3lypIeritano, ChristianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-76.43940015503684; Eh
thumbnail.jpeg12-Jun-2025Ni_b3lypIeritano, ChristianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-1507.77386541367878; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/CCSDT Fentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1033.91006868; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/piperidine-N-prot/TDDFT_VGFC Cyclopropylfentanyl_NprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointTDDFTdef2-TZVPP-1078.51560016; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/piperidine-N-prot/TDDFT_VGFC cis_Isofentanyl_NProtIeritano, ChristianOrca; 5.0.4; RELEASESingle pointTDDFTdef2-TZVPP-1040.43705098; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/piperidine-N-prot/TDDFT_VGFC Crotonylfentanyl_NProtIeritano, ChristianOrca; 5.0.4; RELEASESingle pointTDDFTdef2-TZVPP-1078.52332832; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/piperidine-N-prot/TDDFT_VGFC Fentanyl_NProtIeritano, ChristianOrca; 5.0.4; RELEASESingle pointTDDFTdef2-TZVPP-1040.43612495; Eh
thumbnail.jpeg28-Jan-2026B19Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-tzvp(-f); def2/J-930.54849238751342; Eh
thumbnail.jpeg28-Jan-2026B17Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-tzvp(-f); def2/J-770.62336775115034; Eh
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