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Tag category Chem_shifts_calc_type

Key tags (columns):

Tags in table Chem_shifts_calc_type:

TagDescriptiondata typeMandatory
Calculation_levelThe level of theory applied in calculating theoretical chemical shifts or chemical shift tensors (not shielding tensors).line 
Chem_shift_nucleusThe nucleus for which the chemical shifts were calaculated.line 
Chem_shift_reference_IDPointer to '_Chem_shift_reference.ID'intyes
Chem_shift_reference_labelPointer to a save frame of the category 'chemical_shift_reference.' This is the save frame where the chemical shift referencing standards are described.framecode 
DetailsA text description of the type of calculation used to generate the theoretical chemical shifts.text 
Entry_IDPointer to '_Entry.ID'codeyes
IDUnique identifier for the type of theoretical chemical shift calculation that was carried out.intyes
Modeled_sample_cond_list_IDPointer to '_Sample_condition_list.ID'intyes
Modeled_sample_cond_list_labelEnter the name (label) given to a set of sample conditions enter above in the 'sample conditions' section of the deposition.framecode 
NameA name assigned to the save frame.line 
Quantum_mechanical_basis_setThe quantum mechanical basis set used to calculate the theoretical chemical shifts or chemical shift tensors (not shielding tensors).line 
Quantum_mechanical_methodThe method used to calculate the chemical shifts or chemical shift tensors (not shielding tensors).line 
Quantum_mechanical_theory_levelThe quantum mechanical level of theory used to calculate the chemical shifts or chemical shift tensors (not shielding tensors).line 
Sf_categoryCategory definition for the information content of the save framecodeyes
Sf_framecodeA label for the save frame that describes in very brief terms the information contained in the save frame.framecodeyes
Sf_IDAn interger value that is the unique identifier for the save frame that applies across the archive. This value is not stable and may be reassigned each time the data are loaded into a database system.intyes