Tag category Chem_shifts_calc_type
Key tags (columns):
Tags in table Chem_shifts_calc_type:
Tag | Description | data type | Mandatory |
---|---|---|---|
Calculation_level | The level of theory applied in calculating theoretical chemical shifts or chemical shift tensors (not shielding tensors). | line | |
Chem_shift_nucleus | The nucleus for which the chemical shifts were calaculated. | line | |
Chem_shift_reference_ID | Pointer to '_Chem_shift_reference.ID' | int | yes |
Chem_shift_reference_label | Pointer to a save frame of the category 'chemical_shift_reference.' This is the save frame where the chemical shift referencing standards are described. | framecode | |
Details | A text description of the type of calculation used to generate the theoretical chemical shifts. | text | |
Entry_ID | Pointer to '_Entry.ID' | code | yes |
ID | Unique identifier for the type of theoretical chemical shift calculation that was carried out. | int | yes |
Modeled_sample_cond_list_ID | Pointer to '_Sample_condition_list.ID' | int | yes |
Modeled_sample_cond_list_label | Enter the name (label) given to a set of sample conditions enter above in the 'sample conditions' section of the deposition. | framecode | |
Name | A name assigned to the save frame. | line | |
Quantum_mechanical_basis_set | The quantum mechanical basis set used to calculate the theoretical chemical shifts or chemical shift tensors (not shielding tensors). | line | |
Quantum_mechanical_method | The method used to calculate the chemical shifts or chemical shift tensors (not shielding tensors). | line | |
Quantum_mechanical_theory_level | The quantum mechanical level of theory used to calculate the chemical shifts or chemical shift tensors (not shielding tensors). | line | |
Sf_category | Category definition for the information content of the save frame | code | yes |
Sf_framecode | A label for the save frame that describes in very brief terms the information contained in the save frame. | framecode | yes |
Sf_ID | An 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. | int | yes |