Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. Molecular entity is used in this Compendium as a general term for singular entities, irrespective of their nature, while chemical species stands for sets or ensembles of molecular entities. Note that the name of a compound may refer to the respective molecular entity or to the chemical species, e.g. methane, may mean a single molecule of CH4
(molecular entity) or a molar amount, specified or not (chemical species), participating in a reaction. The degree of precision necessary to describe a molecular entity depends on the context. For example 'hydrogen molecule' is an adequate definition of a certain molecular entity for some purposes, whereas for others it is necessary to distinguish the electronic state and/or vibrational state and/or nuclear spin, etc. of the hydrogen molecule.
PAC, 1994, 66, 1077. 'Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)' on page 1142 (https://doi.org/10.1351/pac199466051077)