1. Institute of Chemical Research of Catalonia

Browsing by Subject Thioactinyls

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Showing results 1 to 20 of 27  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=1_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=1_2 Linear_NpS2(2+)_CAS(13,13)PT2_optBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=3_2 Eta2-NpS2(2+)_CAS(13,13)PT2_single_pointBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=3_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=3_2 Linear_CAS(13,13)PT2_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=5_2 Eta2-NpS2(2+)_CAS(13,13)PT2_single_pointBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=5_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=0 Linear_S=0Bandeira, NunoMolcas; v8.0.15-06-18Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=0 triangular_S=0_Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=1 Linear_S=1Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=1 Triangular_S=1Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=2 Linear_S=2Bandeira, NunoMolcas; v8.0.15-06-18Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=2 Triangular_S=2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=3 Septet_triangularBandeira, NunoMolcas; v8.0.15-06-18Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_linearBandeira, NunoMolcas; v8.0.14-09-21Single pointHFANO-RCC-
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_singlet_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_triangularBandeira, NunoMolcas; v8.0.14-09-21Single pointHFANO-RCC-
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_triplet_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
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-
Showing results 1 to 20 of 27  next >