establishedas:AflipM6=0.9467AfileDt+2. 919,withlinearregressioncoefi cientvalues(R)being0.9502.Thisequationcaninreturnbeused tocalibratethetheoreticalHOFofhighenergeticmaterials.Afterthecalibration,thermsfor56hi曲ener materialsfromthePM6resultsis reducedto2.56kcal/mo1.Inaddition.HOFvaluesbetweentheDFT__B3LyP...