vdwradii

qcelemental.vdwradii = <qcelemental.vanderwaals_radii.VanderWaalsRadii object>

Van der Waals radii sets.

Parameters

context ({'MANTINA2009'}) – Origin of loaded data.

qcelemental.vdwr

Each van der Waals radius is an entry in vdwr, where key is the “Fe”-cased element symbol if generic or symbol-prefixed label if specialized within element. The value is a Datum object with lbl the same as key, units and data value as Decimal object.

Type

dict of Datum

qcelemental.doi

The DOI of the current context.

Type

str

qcelemental.name

The name of the context (‘MANTINA2009’)

Type

str

qcelemental.native_units

The units the original data was provided in.

Type

str

qcelemental.year

The year the context was created.

Type

int