Browsing by Author Petrus, Enric

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required22-Jul-2018/ADF/ADF_P1/H2 H2Petrus, EnricADF; 2016Geometry optimization MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P1/HNO3 HNO3Petrus, EnricADF; 2016Geometry optimization MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P1/Int IntPetrus, EnricADF; 2016Geometry optimization MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P1/NO3 NO3Petrus, EnricADF; 2016Geometry optimization MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P1/Product ProductPetrus, EnricADF; 2016Geometry optimization MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P1/Py PyPetrus, EnricADF; 2016Geometry optimization MinimumDFTTZP-2.57743863; Eh
Login required22-Jul-2018/ADF/ADF_P1/UO2_2NO3_2H2O UO2_2NO3_2H2OPetrus, EnricADF; 2016Geometry optimization TSDFTTZP-
Login required22-Jul-2018/ADF/ADF_P1/UO2_NO3_2H2O UO2_NO3_2H2OPetrus, EnricADF; 2016Geometry optimization TSDFTTZP-
Login required22-Jul-2018/ADF/ADF_P1/UO2_OH_NO3_H2O UO2_OH_NO3_H2OPetrus, EnricADF; 2016Single point TSDFTTZP-
Login required22-Jul-2018/ADF/ADF_P1/Water WaterPetrus, EnricADF; 2016Geometry optimization MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P303/H2 H2Petrus, EnricADF; 2016Single point MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P303/HNO3 HNO3Petrus, EnricADF; 2016Single point MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P303/Int IntPetrus, EnricADF; 2016Single point MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P303/NO3 NO3Petrus, EnricADF; 2016Single point MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P303/Product ProductPetrus, EnricADF; 2016Single point MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P303/Py PyPetrus, EnricADF; 2016Single point MinimumDFTTZP-
Login required22-Jul-2018/ADF/ADF_P303/UO2_2NO3_2H2O UO2_2NO3_2H2OPetrus, EnricADF; 2016Single point TSDFTTZP-
Login required22-Jul-2018/ADF/ADF_P303/UO2_NO3_2H2O UO2_NO3_2H2OPetrus, EnricADF; 2016Single point TSDFTTZP-
Login required22-Jul-2018/ADF/ADF_P303/UO2_OH_NO3_H2O UO2_OH_NO3_H2OPetrus, EnricADF; 2016Single point TSDFTTZP-
Login required22-Jul-2018/ADF/ADF_P303/Water WaterPetrus, EnricADF; 2016Single point MinimumDFTTZP-