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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required4-Mar-2020/singlet_triplet_mechanism/3ts_u2o4_4py_wa 3ts_u2o4_4py_waPetrus, EnricADF; 2016Transition statePBETZP-
Login required4-Mar-2020/singlet_triplet_mechanism/3ts_u2o4_4py 3ts_u2o4_4pyPetrus, EnricADF; 2016Transition statePBETZP-
Login required4-Mar-2020/singlet_triplet_mechanism/1ts_h2 1ts_h2Petrus, EnricADF; 2016Transition statePBETZP-
thumbnail.jpeg22-Dec-2021/MainMechanism/Hf TS3Garay Ruiz, DiegoADF; 2016Transition statePBETZ2P-21.11129639; Eh
thumbnail.jpeg22-Dec-2021/MainMechanism/Hf TS3-outGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-
thumbnail.jpeg22-Dec-2021/MainMechanism/Ti TS3-2OGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-21.27633627; Eh
thumbnail.jpeg22-Dec-2021/MainMechanism/Ti TS3-outGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-
thumbnail.jpeg22-Dec-2021/MainMechanism/Hf TS3-2SGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-21.33867373; Eh
thumbnail.jpeg22-Dec-2021/MainMechanism/Hf TS1Garay Ruiz, DiegoADF; 2016Transition statePBETZ2P-24.35122462; Eh
thumbnail.jpeg22-Dec-2021/MainMechanism/Hf TS3-2OGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-21.35024102; Eh
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