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Browsing by Subject Paramagnetic NMR spectroscopy

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Showing results 1 to 20 of 20
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Oct-20251Br_1c_Atensor_NMRSasikumar, AnaghaAMS; 2024.102; r122055Single point NMRPBE0 0.5 == Not Default ==TZ2P-613.626765; eV
thumbnail.jpeg8-Oct-20251Br_2c_Atensor_gtensorSasikumar, AnaghaAMS; 2024.102; r122055Single pointPBE0 0.5 == Not Default ==TZ2P-621.038518; eV
thumbnail.jpeg8-Oct-20251Br_optSasikumar, AnaghaAMS; 2024.102; r122055Geometry optimizationPBE0 == Not Default ==--512.507868; eV
thumbnail.jpeg8-Oct-20251Br_QTAIMSasikumar, AnaghaAMS; 2024.102; r122055Single pointPBE0 0.5 == Not Default ==TZ2P-365.477175; eV
thumbnail.jpeg8-Oct-20251I_1c_Atensor_NMRSasikumar, AnaghaAMS; 2024.102; r122055Single point NMRPBE0 0.5 == Not Default ==TZ2P-611.526069; eV
thumbnail.jpeg8-Oct-20251I_2c_Atensor_gtensorSasikumar, AnaghaAMS; 2024.102; r122055Single pointPBE0 0.5 == Not Default ==TZ2P-739.681609; eV
thumbnail.jpeg8-Oct-20251I_optSasikumar, AnaghaAMS; 2024.102; r122055Geometry optimizationPBE0 == Not Default ==--510.968466; eV
thumbnail.jpeg8-Oct-20251I_QTAIMSasikumar, AnaghaAMS; 2024.102; r122055Single pointPBE0 0.5 == Not Default ==TZ2P-363.752000; eV
thumbnail.jpeg8-Oct-20252Br_1c_nmrSasikumar, AnaghaAMS; 2024.102; r122055Single point NMRPBE0 0.5 == Not Default ==TZ2P-609.221921; eV
thumbnail.jpeg8-Oct-20252Br_2c_NMRSasikumar, AnaghaAMS; 2024.102; r122055Single point NMRPBE0 0.5 == Not Default ==TZ2P-651.248891; eV
thumbnail.jpeg8-Oct-20252Br_2c_reduced_coupling_constantSasikumar, AnaghaAMS; 2024.102; r122055Single pointPBE0 0.5 == Not Default ==TZ2P-385.101003; eV
thumbnail.jpeg8-Oct-20252Br_optSasikumar, AnaghaAMS; 2024.102; r122055Geometry optimizationPBE0 == Not Default ==--512.927360; eV
thumbnail.jpeg8-Oct-20252I_1c_NMRSasikumar, AnaghaAMS; 2024.102; r122055Single point NMRPBE0 0.5 == Not Default ==TZ2P-607.445168; eV
thumbnail.jpeg8-Oct-20252I_2c_NMRSasikumar, AnaghaAMS; 2024.102; r122055Single point NMRPBE0 0.5 == Not Default ==TZ2P-770.214714; eV
thumbnail.jpeg8-Oct-20252I_2c_reduced_coupling_constantSasikumar, AnaghaAMS; 2024.102; r122055Single pointPBE0 0.5 == Not Default ==TZ2P-504.025726; eV
thumbnail.jpeg8-Oct-20252I_optSasikumar, AnaghaAMS; 2024.102; r122055Geometry optimizationPBE0 == Not Default ==--511.539661; eV
thumbnail.jpeg8-Oct-20253I_1c_Atensor_NMRSasikumar, AnaghaAMS; 2024.102; r122055Single point NMRPBE0 0.5 == Not Default ==TZ2P-715.920017; eV
thumbnail.jpeg8-Oct-20253I_2c_Atensor_gtensorSasikumar, AnaghaAMS; 2024.102; r122055Single pointPBE0 0.5 == Not Default ==TZ2P-843.740382; eV
thumbnail.jpeg8-Oct-20253I_optSasikumar, AnaghaAMS; 2024.102; r122055Geometry optimizationPBE0 == Not Default ==--592.317678; eV
thumbnail.jpeg8-Oct-20253I_QTAIMSasikumar, AnaghaAMS; 2024.102; r122055Single pointPBE0 0.5 == Not Default ==TZ2P-415.603516; eV
Showing results 1 to 20 of 20