SAPT-based energy decomposition analysis (EDA) was performed within the
framework of density functional theory. The [MP2/aug-cc-pVTZ]
geometries of the complexes were used. The SAPT theory dissects the
interaction energy Eint (SAPT) of a complex into
four major components: electrostatic (E eles),
exchange (E exch), polarization/induction
(E ind), and dispersion
(E disp). As such,Eint (SAPT) is approximated by Eqn. 2, where the
subscript, resp , indicates that the orbital relaxation effects
are included. The termδ (2)HF takes into
account higher-order induction effects and is included in the definition
of SAPT terms. The details of each term used in Eqn. 2 are discussed
elsewhere.61,62 The PSI4 code was
utilized.62