NMRProperty

The result type associated with property calculations including properties=["nmr"].

Fields

total_shielding

Total shielding tensor for each nucleus. Each key corresponds to an atom index in the molecule.

• Type: Dict[int, Array[float]]

diamagnetic_shielding

Diamagnetic shielding tensor for each nucleus. Each key corresponds to an atom index in the molecule.

• Type: Dict[int, Array[float]]

paramagnetic_shielding

Paramagnetic shielding tensor for each nucleus. Each key corresponds to an atom index in the molecule.

• Type: Dict[int, Array[float]]

isotropic_shielding

Isotropic shielding constant for each nucleus. Each key corresponds to an atom index in the molecule.

• Type: Dict[int, float]

j_coupling

J-coupling constant between a pair of nuclei. Each key corresponds to a pair of atom indices in the molecule.

• Type: Dict[Tuple[int, int], float]

k_coupling

K-coupling constant between a pair of nuclei. Each key corresponds to a pair of atom indices in the molecule.

• Type: Dict[Tuple[int, int], float]