1. Barcelona Supercomputing Center

Browsing by Subject Polyoxometalates

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Showing results 1 to 20 of 91  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Co(H2O)O39_4-Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--462.700539; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Co(H2O)O39_5-Thompson, JakeAMS; 2021.103; r96797Geometry optimizationPBE--467.371477; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Fe(H2O)O39_4-Thompson, JakeAMS; 2021.103; r96797Geometry optimizationPBE--464.363210; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Fe(H2O)O39_5-Thompson, JakeAMS; 2021.103; r96797Geometry optimizationPBE--468.665144; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Mn(H2O)O39_4-Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--465.959616; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Mn(H2O)O39_5-Thompson, JakeAMS; 2021.103; r96797Geometry optimizationPBE--470.168149; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Ru(H2O)O39_4-Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--462.737522; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Ru(H2O)O39_5-Thompson, JakeAMS; 2021.103; r96797Geometry optimizationPBE--467.007052; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A,D-K4_PW11Co(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--458.147662; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A,D-K4_PW11Fe(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--459.773889; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A,D-K4_PW11Mn(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--461.336972; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A,D-K4_PW11Ru(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--458.126029; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A-K5_PW11Co(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--462.076933; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A-K5_PW11Fe(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--463.433543; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A-K5_PW11Mn(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--464.882371; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A-K5_PW11Ru(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--461.783577; eV
thumbnail.jpeg9-Oct-2023H2Ni4(0e)Penas, FrancescGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GEN-7854.64661356; Eh
thumbnail.jpeg9-Oct-2023H2Ni4(1e)Penas, FrancescGaussian; 16; ES64L-G16RevC.02Geometry optimization StructureUwB97XDLANL2DZ 6-31G(D,P) GEN-7854.72136130; Eh
thumbnail.jpeg9-Oct-2023H2Ni4(2e)Penas, FrancescGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GEN-7854.83994669; Eh
thumbnail.jpeg9-Oct-2023H2Ni4(3e)Penas, FrancescGaussian; 16; ES64L-G16RevC.02Geometry optimization StructureUwB97XDLANL2DZ 6-31G(D,P) GEN-7854.91278931; Eh
Showing results 1 to 20 of 91  next >