1. Institute of Chemical Research of Catalonia

Browsing by Author Petrus, Enric

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Apr-20200e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
thumbnail.jpeg8-Apr-202012e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
thumbnail.jpeg8-Apr-202018e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
Login required17-Dec-20191_u2o4_2pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-20201_u2o4_o2Petrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg8-Apr-20201e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
Login required17-Dec-20191ts_h2Petrus, EnricADF; 2016Transition statePBETZP-
thumbnail.jpeg3-May-20201ts_h2Petrus, EnricADF; 2016Transition statePBETZP-
Login required17-Dec-20191ts_h2_waPetrus, EnricADF; 2016Single pointPBETZP-
thumbnail.jpeg3-May-20201ts_h2_waPetrus, EnricADF; 2016Single pointPBETZP-
thumbnail.jpeg8-Apr-202024e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
thumbnail.jpeg24-Jul-20202H2O_B3LYPPetrus, EnricADF; 2019Geometry optimizationB3LYPTZP-1.27517524; Eh
thumbnail.jpeg24-Jul-20202H2O_BLYPPetrus, EnricADF; 2019Geometry optimizationBLYPTZP-1.02900002; Eh
thumbnail.jpeg24-Jul-20202H2O_BPPetrus, EnricADF; 2019Geometry optimizationBP86TZP-1.05685955; Eh
thumbnail.jpeg24-Jul-20202H2O_PBE0Petrus, EnricADF; 2019Geometry optimizationPBE0 == Not Default ==TZP-1.36240350; Eh
Login required17-Dec-20193_u2o2oh2_4pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-20203_u2o2oh2_4pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-20203_u2o3oh_4pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
Login required17-Dec-20193_u2o4_2pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-20203_u2o4_2pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
Showing results 1 to 20 of 1221  next >