Data Item _chem_shifts_calc_type.quantum_mechanical_basis_set

General

Item name
_chem_shifts_calc_type.quantum_mechanical_basis_set
Category name
chem_shifts_calc_type
Attribute name
quantum_mechanical_basis_set
Required in PDB entries
no
Used in currrent PDB entries
No

Item Description

The quantum mechanical basis set used to calculate the theoretical chemical shifts or chemical shift tensors (not shielding tensors).

Item Example

 
6-311++G(2D,2P)

Data Type

Data type code
line
Data type detail
char item types / multi-word items ...
Primitive data type code
char
Regular expression
[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*