1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-May-20201_u2o4_o2Petrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-20201ts_h2Petrus, EnricADF; 2016Transition statePBETZP-
thumbnail.jpeg3-May-20201ts_h2_waPetrus, EnricADF; 2016Single pointPBETZP-
thumbnail.jpeg3-May-20203_u2o2oh2_4pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-20203_u2o3oh_4pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-20203_u2o4_2pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-20203_u2o4_4pyPetrus, EnricADF; 2016Single pointPBETZP-
thumbnail.jpeg3-May-20203_u2o4_o2Petrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-20203ts_u2o4_4pyPetrus, EnricADF; 2016Transition statePBETZP-
thumbnail.jpeg3-May-20203ts_u2o4_4py_waPetrus, EnricADF; 2016Transition statePBETZP-
thumbnail.jpeg3-May-2020CP_H2_SPetrus, EnricADF; 2019Single pointPBETZP-
thumbnail.jpeg3-May-2020CP_H2_TPetrus, EnricADF; 2019Single pointPBETZP-
thumbnail.jpeg3-May-2020CP_SingletPetrus, EnricADF; 2019Single pointPBETZP-
thumbnail.jpeg3-May-2020CP_TripletPetrus, EnricADF; 2019Single pointPBETZP-
thumbnail.jpeg3-May-2020dimer_2pyr_scalarPetrus, EnricADF; 2016Single pointSAOPTZP-
thumbnail.jpeg3-May-2020dimer_2pyr_spinorbitPetrus, EnricADF; 2016Single pointSAOPTZP-
thumbnail.jpeg3-May-2020h2oPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-2020hno3Petrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-2020hpyPetrus, EnricADF; 2016Geometry optimizationPBETZP-2.59818599; Eh
thumbnail.jpeg3-May-2020monomer_2pyr_scalarPetrus, EnricADF; 2016Single pointSAOPTZP-
Showing results 1 to 20 of 60  next >