1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required17-Apr-2024EtOAc+H_mixed_aHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization Minimum-def2-TZVPP-692.72070029; Eh
Login required17-Apr-2024EtOAc+H_dimerHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization Minimum-def2-TZVPP-616.22671291; Eh
Login required17-Apr-2024DissComp_aHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization Minimum-def2-TZVPP-308.19421263; Eh
Login required17-Apr-2024EtOAc+H_hydrateHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization-def2-TZVPP-384.76912757; Eh
Login required17-Apr-2024EtOAcHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization Minimum-def2-TZVPP-307.90758728; Eh
Login required17-Apr-2024C2H4Haack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization Minimum-def2-TZVPP-78.65483539; Eh
Login required17-Apr-2024H2OHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization Minimum-def2-TZVPP-76.47670257; Eh
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
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