1. Institute of Chemical Research of Catalonia

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Showing results 1 to 20 of 248  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jan-2024CH3OHGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
Login required27-Jul-2021H2OPetrus, EnricADF; 2019Geometry optimizationPBETZP-0.52905636; Eh
Login required27-Jul-2021H3OPetrus, EnricADF; 2019Geometry optimizationPBETZP-0.47246543; Eh
Login required27-Jul-2021H4O2Petrus, EnricADF; 2019Geometry optimizationPBETZP-1.06528563; Eh
Login required27-Jul-2021H5O2Petrus, EnricADF; 2019Geometry optimizationPBETZP-1.02823881; Eh
thumbnail.jpeg29-Jan-2024Hf_Int0Garay Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int0_LBGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int0_OCH3Garay Ruiz, DiegoADF; Geometry optimizationPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int1Garay Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int1_OCH3Garay Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int2Garay Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int2_2OGaray Ruiz, DiegoADF; Geometry optimizationPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int3Garay Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int3_2OGaray Ruiz, DiegoADF; Geometry optimizationPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int3_2SGaray Ruiz, DiegoADF; Geometry optimizationPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int3_LBGaray Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int4Garay Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int5Garay Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_Int5_2OGaray Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg29-Jan-2024Hf_TS1Garay Ruiz, DiegoADF; Transition statePBETZ2P-
Showing results 1 to 20 of 248  next >