## NMR-STAR dictionary: database table: ChemShiftsCalcType

Detailed description of the fields

### _Chem_shifts_calc_type.Sf_category (SfCategory)

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NMR-STAR tag name | _Chem_shifts_calc_type.Sf_category
Description | NMR-STAR name: _Chem_shifts_calc_type.Sf_category Category definition for the information content of the saveframe
Database field name | SfCategory
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Sf category
Examples | ?
Help text |

### _Chem_shifts_calc_type.Sf_framecode (SfFramecode)

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NMR-STAR tag name | _Chem_shifts_calc_type.Sf_framecode
Description | NMR-STAR name: _Chem_shifts_calc_type.Sf_framecode A label for the saveframe that describes in very brief terms the information contained in the saveframe.
Database field name | SfFramecode
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Label for the chem shift calculation type.
Examples | ?
Help text |

### _Chem_shifts_calc_type.Entry_ID (EntryID)

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NMR-STAR tag name | _Chem_shifts_calc_type.Entry_ID
Description | NMR-STAR name: _Chem_shifts_calc_type.Entry_ID Pointer to '_Entry.ID'
Database field name | EntryID
SQL Database type | CHAR(12)
Part of primary Key | yes
Foreign Key on table, column | Entry, ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Entry ID
Examples | ?
Help text |

### _Chem_shifts_calc_type.Sf_ID (SfID)

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NMR-STAR tag name | _Chem_shifts_calc_type.Sf_ID
Description | NMR-STAR name: _Chem_shifts_calc_type.Sf_ID An integer value that is the unique identifier for the saveframe that applies across the archive. This value is not stable and may be reassigned each time the data are loaded into a database system.
Database field name | SfID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | yes This field's data is for internal use only and should be hidden in public versiond of the data.
Nulls allowed in database? | yes
Prompt | Sf ID
Examples | ?
Help text |

### _Chem_shifts_calc_type.ID (ChemShiftsCalcTypeID)

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NMR-STAR tag name | _Chem_shifts_calc_type.ID
Description | NMR-STAR name: _Chem_shifts_calc_type.ID Unique identifier for the type of theoretical chemical shift calculation that was carried out.
Database field name | ChemShiftsCalcTypeID
SQL Database type | INTEGER
Part of primary Key | yes
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | ID
Examples | ?
Help text |

### _Chem_shifts_calc_type.Calculation_level (CalculationLevel)

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NMR-STAR tag name | _Chem_shifts_calc_type.Calculation_level
Description | NMR-STAR name: _Chem_shifts_calc_type.Calculation_level The level of theory applied in calculating theoretical chemical shifts or chemical shift tensors (not shielding tensors).
Database field name | CalculationLevel
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Enumerations | [click for a list of enumerations] This is an open enumeration. The list of values are only suggestions. They are not enforced.
Prompt | Calculation level
Examples | empirical; ab initio; semi-empirical
Help text |

### _Chem_shifts_calc_type.Quantum_mechanical_method (QuantumMechanicalMethod)

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NMR-STAR tag name | _Chem_shifts_calc_type.Quantum_mechanical_method
Description | NMR-STAR name: _Chem_shifts_calc_type.Quantum_mechanical_method The method used to calculate the chemical shifts or chemical shift tensors (not shielding tensors).
Database field name | QuantumMechanicalMethod
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Enumerations | [click for a list of enumerations] This is an open enumeration. The list of values are only suggestions. They are not enforced.
Prompt | Quantum mechanical method
Examples | GIAO; IGLO; CSGT
Help text |

### _Chem_shifts_calc_type.Quantum_mechanical_theory_level (QuantumMechanicalTheoryLevel)

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NMR-STAR tag name | _Chem_shifts_calc_type.Quantum_mechanical_theory_level
Description | NMR-STAR name: _Chem_shifts_calc_type.Quantum_mechanical_theory_level The quantum mechanical level of theory used to calculate the chemical shifts or chemical shift tensors (not shielding tensors).
Database field name | QuantumMechanicalTheoryLevel
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Enumerations | [click for a list of enumerations] This is an open enumeration. The list of values are only suggestions. They are not enforced.
Prompt | Quantum mechanical theory level
Examples | B3LYP; MP2
Help text |

### _Chem_shifts_calc_type.Quantum_mechanical_basis_set (QuantumMechanicalBasisSet)

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NMR-STAR tag name | _Chem_shifts_calc_type.Quantum_mechanical_basis_set
Description | NMR-STAR name: _Chem_shifts_calc_type.Quantum_mechanical_basis_set The quantum mechanical basis set used to calculate the theoretical chemical shifts or chemical shift tensors (not shielding tensors).
Database field name | QuantumMechanicalBasisSet
SQL Database type | VARCHAR(31)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Quantum mechanical basis set
Examples | 6-311++G(2D,2P)
Help text |

### _Chem_shifts_calc_type.Chem_shift_nucleus (ChemShiftNucleus)

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NMR-STAR tag name | _Chem_shifts_calc_type.Chem_shift_nucleus
Description | NMR-STAR name: _Chem_shifts_calc_type.Chem_shift_nucleus The nucleus for which the chemical shifts were calaculated.
Database field name | ChemShiftNucleus
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Enumerations | [click for a list of enumerations] This is an open enumeration. The list of values are only suggestions. They are not enforced.
Prompt | Chemical shift nucleus
Examples | 13C
Help text |

### _Chem_shifts_calc_type.Modeled_sample_cond_list_ID (ModeledSampleCondListID)

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NMR-STAR tag name | _Chem_shifts_calc_type.Modeled_sample_cond_list_ID
Description | NMR-STAR name: _Chem_shifts_calc_type.Modeled_sample_cond_list_ID Pointer to '_Sample_condition_list.ID'
Database field name | ModeledSampleCondListID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | Sample_condition_list, ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Label for the modeled sample conditions
Examples | ?
Help text |

### _Chem_shifts_calc_type.Modeled_sample_cond_list_label (ModeledSampleCondListLabel)

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NMR-STAR tag name | _Chem_shifts_calc_type.Modeled_sample_cond_list_label
Description | NMR-STAR name: _Chem_shifts_calc_type.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.
Database field name | ModeledSampleCondListLabel
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | Sample_condition_list, Sf_framecode
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Modeled sample conditions ID
Examples | sample_conditions_1
Help text |

### _Chem_shifts_calc_type.Chem_shift_reference_ID (ChemShiftReferenceID)

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NMR-STAR tag name | _Chem_shifts_calc_type.Chem_shift_reference_ID
Description | NMR-STAR name: _Chem_shifts_calc_type.Chem_shift_reference_ID Pointer to '_Chem_shift_reference.ID'
Database field name | ChemShiftReferenceID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | Chem_shift_reference, ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Chem shift ref ID
Examples | ?
Help text |

### _Chem_shifts_calc_type.Chem_shift_reference_label (ChemShiftReferenceLabel)

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NMR-STAR tag name | _Chem_shifts_calc_type.Chem_shift_reference_label
Description | NMR-STAR name: _Chem_shifts_calc_type.Chem_shift_reference_label Pointer to a saveframe of the category 'chemical_shift_reference.' This is the saveframe where the chemical shift referencing standards are described.
Database field name | ChemShiftReferenceLabel
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | Chem_shift_reference, Sf_framecode
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Chemical shift referencing label
Examples | ?
Help text |

### _Chem_shifts_calc_type.Details (Details)

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NMR-STAR tag name | _Chem_shifts_calc_type.Details
Description | NMR-STAR name: _Chem_shifts_calc_type.Details A text description of the type of calculation used to generate the theoretical chemical shifts.
Database field name | Details
SQL Database type | TEXT
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Details
Examples | ?
Help text |