1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required31-Mar-2024phenolMulks, FlorianOrca; 5.0.4; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-306.62677503; Eh
Login required21-Apr-20242-CO_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-2095.28172928; Eh
Login required21-Apr-20245_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1981.90856872; Eh
Login required21-Apr-20243-CO_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-
Login required21-Apr-20243_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-
Login required17-Apr-2024EtOAc+H_Par_to_DCaHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization TS-def2-TZVPP-308.19065129; Eh
Login required17-Apr-2024EtOAc+H_Par_to_DCbHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization TS-def2-TZVPP-308.19870690; Eh
Login required17-Apr-2024EtOAc+H_bare_ionHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization Minimum-def2-TZVPP-308.25766773; Eh
Login required17-Apr-2024Frag_mz61_a2bHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization TS-def2-TZVPP-229.47461171; Eh
Login required17-Apr-202426-DtBP_bare_ionHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization-def2-TZVPP-563.64031458; Eh
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