For both training and testing sets, the interaction energies were first computed using CCSD(T)-F12a (which will be referred to as CCSD(T) from now on for simplicity) and aug-cc-pVDZ basis set. Counterpoise corrections were used in all interaction energy calculations to avoid basis set superposition errors. To reduce computational cost, basis set extrapolation to complete basis set (CBS) limit were conducted using the two point formula 123,124 at MP2 level, instead of CCSD(T) level of theory, similar to what has been done in previous studies. The CBS extrapolation were performed using aug-cc-pVDZ and aug-cc-pVTZ basis sets, and MOLPRO program 127 was used for all CCSD(T) and MP2 calculations.