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Showing results 13886 to 13905 of 16918 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Feb-2017/UO2(2+) Quintet_eta2-UO2(2+)_CAS(4,8)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/UO2(2+) Triplet_CAS(4,8)PT2_single_pointBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/UO2(2+) Triplet_eta2-UO2(2+)_CAS(4,8)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=0 CAS(4,8)PT2_opt_triangularBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=0 CAS(4,8)PT2_single_point_linearBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=0 MP2_Optimisation,_linear_moleculeBandeira, NunoMolcas; v8.0.14-09-21Single pointHFANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=1 CAS(4,8)PT2_optimisation_tripletBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=1 Triplet_CAS(12,13)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=2 CAS(4,8)PT2_quintet_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg30-Aug-2018VBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1114.53305168; Eh
thumbnail.jpeg22-Dec-2017vac-O3c_2xMo(V)_2x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---472.10047402; eV
thumbnail.jpeg22-Dec-2017vac-O3c_2xMo(V)_3x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---713.15948222; eV
thumbnail.jpeg22-Dec-2017vac-O3c_2xMo(V)_3x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1074.17185800; eV
thumbnail.jpeg22-Dec-2017vac-O3c_2xMo5_2x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---713.10642456; eV
thumbnail.jpeg22-Dec-2017Vac-Ot_2xMo(V)-DOSRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---1072.95355319; eV
thumbnail.jpeg22-Dec-2017vac-Ot_2xMo(V)_2x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---473.99689699; eV
thumbnail.jpeg22-Dec-2017vac-Ot_2xMo(V)_2x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---713.10642456; eV
thumbnail.jpeg22-Dec-2017vac-Ot_2xMo(V)_3x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---714.88948272; eV
thumbnail.jpeg22-Dec-2017vac-Ot_2xMo(V)_3x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---1076.11357370; eV
thumbnail.jpeg22-Dec-2017vac-Ot_Mo(IV)-DOSRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---1072.94702637; eV