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Showing results 107775 to 107794 of 107798 < previous   next >
PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/UO2(2+) Quintet_eta2-UO2(2+)_CAS(4,8)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/UO2(2+) Triplet_CAS(4,8)PT2_single_pointBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/UO2(2+) Triplet_eta2-UO2(2+)_CAS(4,8)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/US2(2+)/S=0 CAS(4,8)PT2_opt_triangularBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/US2(2+)/S=0 CAS(4,8)PT2_single_point_linearBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/US2(2+)/S=0 MP2_Optimisation,_linear_moleculeBandeira, NunoMolcas; v8.0.14-09-21Single pointHFANO-RCC-
thumbnail.jpeg/US2(2+)/S=1 CAS(4,8)PT2_optimisation_tripletBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/US2(2+)/S=1 Triplet_CAS(12,13)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/US2(2+)/S=2 CAS(4,8)PT2_quintet_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpegUV-vis-NIR_of_Sc2O@Td(2)-C76Abella, LauraADF; 2012; 01Single pointDFTTZP; TZ2P-
thumbnail.jpegvinylcarboanteKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D--728.984535755; Eh
thumbnail.jpegW132_muO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW132_muOmuSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW132_muS2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW72Mo60_muO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW72Mo60_muO_muSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW72Mo60_muS2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegWater_gasFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--76.4207896597; Eh
thumbnail.jpegWater_solvFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--76.4253004768; Eh
thumbnail.jpeg/Yb2 Yb2González Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.28845804; Eh