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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Jul-2018/G09/G09_P1/H2 H2Petrus, EnricGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1.17475627714; Eh
thumbnail.jpeg22-Jul-2018/Mayer/UO2_2OH_xH2O/UO2_3H2O UO2_3H2OPetrus, EnricGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*; SDD-1008.68549771; Eh
thumbnail.jpeg22-Jul-2018/Mayer/UO2_NO3_xH2O/UO2_4H2O UO2_4H2OPetrus, EnricGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*; SDD-1213.60959127; Eh
thumbnail.jpeg22-Jul-2018/Mayer/UO2_NO3_xH2O/UO2_3H2O UO2_3H2OPetrus, EnricGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*; SDD-1137.16735283; Eh
thumbnail.jpeg22-Jul-2018/Mayer/UO2_NO3_xH2O/UO2_2H2O UO2_2H2OPetrus, EnricGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*; SDD-1060.71341943; Eh
thumbnail.jpeg22-Jul-2018/Mayer/UO2_2OH_xH2O/UO2_2H2O UO2_2H2OPetrus, EnricGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*; SDD-932.245820088; Eh
thumbnail.jpeg22-Jul-2018/Mayer/UO2_OH_xH2O/UO2_2H2O UO2_2H2OPetrus, EnricGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*; SDD-856.230792229; Eh
thumbnail.jpeg22-Jul-2018/Mayer/UO2_2OH_xH2O/UO2_H2O UO2_H2OPetrus, EnricGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*; SDD-855.799503896; Eh
thumbnail.jpeg15-Jan-2020/G09/UO2_2OH_xH2O/UO2_2H2O UO2_2H2OPetrus, EnricGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GEN-932.245820088; Eh
thumbnail.jpeg15-Jan-2020/G09/UO2_2NO3_xH2O/UO2_3H2O UO2_3H2OPetrus, EnricGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GEN-1417.6626273; Eh
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