Data

This module contains various arrays with atomic data:

• Pauling electronegativities

• masses

• covalent radii

• effective nuclear charges

• periodic table

Note that the first element of all tensors is a dummy to allow indexing by the atomic numbers.

• Data: Electronegativities
• PAULING()
• Data: Getter Functions
• get_atomic_masses()
• get_ecore()
• get_hardness()
• get_zvalence()
• Data: Chemical hardnesses
• GAM()
• Data: Masses
• ATOMIC_MASS()
• Data: Molecules
• merge_nested_dicts()
• Data: Periodic Table
• MAX_ELEMENT
• S2Z
• Z2S
• Data: Radii
• ATOMIC_RADII()
• COV_D3()
• VDW_D3()
• VDW_PAIRWISE()
• Data: Charges
• ECORE()
• ZEFF()
• ZVALENCE()