microperoxidase

DFT calculations for models (of varying complexity) for the active site of ferric microperoxidase in different protonation state and spin states, alternative tautomers, different axial ligands. Calculations performed by Gabriela Drabik and Mariusz Rado?. Paper (in experimental collaboration) submitted.

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-7-6
PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/models_type0/species_A_and_B doublet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2309.05872784; Eh
thumbnail.jpeg/models_type0/species_A_and_B quartet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2309.07739771; Eh
thumbnail.jpeg/models_type0/species_A_and_B sextet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2309.06340786; Eh
thumbnail.jpeg/models_type0/species_1_and_2b doublet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2385.55100109; Eh
thumbnail.jpeg/models_type0/species_1_and_2b quartet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2385.56129266; Eh
thumbnail.jpeg/models_type0/species_1_and_2b sextet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2385.54803182; Eh
thumbnail.jpeg/models_type0/species_2a_and_3 doublet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2385.13861230; Eh
thumbnail.jpeg/models_type0/species_2a_and_3 quartet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2385.12866727; Eh
thumbnail.jpeg/models_type0/species_2a_and_3 sextet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2385.13358013; Eh
thumbnail.jpeg/models_type1/species_1 doublet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2555.36233635; Eh
thumbnail.jpeg/models_type1/species_1 quartet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2555.36764882; Eh
thumbnail.jpeg/models_type1/species_1 sextet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2555.35694001; Eh
thumbnail.jpeg/models_type1/species_1 doublet_sv-pMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2SV DEF2SVP GEN-2553.73886309; Eh
thumbnail.jpeg/models_type1/species_1 quartet_sv-pMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2SV DEF2SVP GEN-2553.74172580; Eh
thumbnail.jpeg/models_type1/species_1 sextet_sv-pMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2SV DEF2SVP GEN-2553.73192684; Eh
thumbnail.jpeg/models_type1/species_3 doublet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2554.42159539; Eh
thumbnail.jpeg/models_type1/species_3 quartet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2554.40581517; Eh
thumbnail.jpeg/models_type1/species_3 sextet_tzvpMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2TZVP-2554.40825523; Eh
thumbnail.jpeg/models_type1/species_3 doublet_sv-pMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2SV DEF2SVP GEN-2552.79665450; Eh
thumbnail.jpeg/models_type1/species_3 quartet_sv-pMariusz, RadonGaussian; 09; EM64L-G09RevD.01UB3LYPDEF2SV DEF2SVP GEN-2552.77716686; Eh
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