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NMRProperty

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

Fields

diamagnetic_shielding

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

  • Type: Mapping[int, Array]
isotropic_shielding

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

  • Type: Mapping[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: Mapping[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: Mapping[Tuple[int, int], float]
paramagnetic_shielding

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

  • Type: Mapping[int, Array]
total_shielding

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

  • Type: Mapping[int, Array]