1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required27-Jun-20243EGvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRBP86DEF2SVP DEF2SVP/W06-458.981787607; Eh
Login required27-Jun-20242EGvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRBP86DEF2SVP DEF2SVP/W06-228.882137154; Eh
Login required27-Jun-20245PrOH_cis_SPvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Single point StructureRPBE1PBEDEF2TZVP-310.8164315; Eh
Login required27-Jun-20245EG_cis_SPvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Single point StructureRPBE1PBEDEF2TZVP-382.6073017; Eh
Login required27-Jun-20243EG_SPvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Single point StructureRPBE1PBEDEF2TZVP-459.0179457; Eh
Login required27-Jun-20246EG_SPvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Single point StructureRPBE1PBEDEF2TZVP-382.6171834; Eh
Login required27-Jun-20244EG_SPvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Single point StructureRPBE1PBEDEF2TZVP-457.8382988; Eh
Login required9-Jun-2026/high-field_APCI PETN_radical-anion_C101Haack, Alexander; Ieritano, ChristianOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-1316.67091940896125; Eh
Login required9-Jun-2026/high-field_APCI ETN_radical-anion_C10Haack, Alexander; Ieritano, ChristianOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-1277.35958701783011; Eh
Login required9-Jun-2026/high-field_APCI RDX_radical-anion_C1Haack, Alexander; Ieritano, ChristianOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-897.55616686109784; Eh
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