Calculation

QC calculation results with method, basis set, and properties.

Fields

Field	Type	Example
method	String	"b3lyp"
basis	String	"6-31G*"
properties	Array<Property>	See below

Property struct

Calculation::Property = Struct.new(:title, :value, :units,
                                   :dict_ref, :convention,
                                   keyword_init: true)

See Computational chemistry syntax for input format.